Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385442/Gau-67753.inp" -scrdir="/scratch/webmo-1704971/385442/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 67754. 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 6-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; ------------------ C2H3O2(-1) acetate ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.56135 B2 1.25524 B3 1.25469 B4 1.0927 B5 1.09508 B6 1.09508 A1 114.93558 A2 116.24515 A3 111.7055 A4 109.53991 A5 109.53991 D1 180. D2 180. D3 -58.55574 D4 58.55574 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 1.561349 3 8 0 1.138230 0.000000 2.090557 4 8 0 -1.125342 0.000000 2.116188 5 1 0 -1.015228 0.000000 -0.404121 6 1 0 0.538367 0.880457 -0.366263 7 1 0 0.538367 -0.880457 -0.366263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561349 0.000000 3 O 2.380336 1.255241 0.000000 4 O 2.396799 1.254687 2.263717 0.000000 5 H 1.092704 2.212185 3.295574 2.522713 0.000000 6 H 1.095076 2.186488 2.677874 3.115396 1.786140 7 H 1.095076 2.186488 2.677874 3.115396 1.786140 6 7 6 H 0.000000 7 H 1.760914 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.039430 -1.350577 0.000000 2 6 0 0.000000 0.210274 -0.000000 3 8 0 -1.151232 0.710569 0.000000 4 8 0 1.110971 0.793355 -0.000000 5 1 0 1.064540 -1.728931 -0.000000 6 1 0 -0.489516 -1.730319 0.880457 7 1 0 -0.489516 -1.730319 -0.880457 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4498942 9.9615346 5.5084415 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 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 **** 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 **** There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6901535132 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.98D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 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") (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') (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=48407949. 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) = -228.607026800 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86321 -18.86154 -10.05840 -9.98658 -0.82293 Alpha occ. eigenvalues -- -0.73775 -0.53402 -0.30606 -0.25147 -0.24297 Alpha occ. eigenvalues -- -0.22919 -0.19300 -0.16735 -0.05412 -0.04178 Alpha occ. eigenvalues -- -0.03489 Alpha virt. eigenvalues -- 0.13906 0.18396 0.18587 0.18764 0.21909 Alpha virt. eigenvalues -- 0.22526 0.22903 0.24451 0.27525 0.30959 Alpha virt. eigenvalues -- 0.31903 0.36001 0.37701 0.39489 0.39929 Alpha virt. eigenvalues -- 0.40636 0.44188 0.45481 0.46300 0.48704 Alpha virt. eigenvalues -- 0.49476 0.58010 0.59974 0.62883 0.66030 Alpha virt. eigenvalues -- 0.67430 0.72449 0.76489 0.79821 0.82880 Alpha virt. eigenvalues -- 0.84887 0.85518 0.89161 0.95901 1.00087 Alpha virt. eigenvalues -- 1.04358 1.07722 1.20480 1.23825 1.24510 Alpha virt. eigenvalues -- 1.25321 1.26167 1.32779 1.34502 1.36271 Alpha virt. eigenvalues -- 1.37868 1.38565 1.46517 1.54289 1.61976 Alpha virt. eigenvalues -- 1.69493 1.75495 1.77034 1.84001 1.87557 Alpha virt. eigenvalues -- 1.88773 1.91904 1.98843 2.02316 2.12269 Alpha virt. eigenvalues -- 2.19882 2.28250 2.31765 2.39172 2.44172 Alpha virt. eigenvalues -- 2.50096 2.55110 2.62991 2.68839 2.73506 Alpha virt. eigenvalues -- 2.82411 2.84601 2.89511 3.01037 3.05830 Alpha virt. eigenvalues -- 3.24308 3.35401 3.44653 3.50489 3.54362 Alpha virt. eigenvalues -- 3.58590 3.61328 3.65516 3.70415 3.75081 Alpha virt. eigenvalues -- 3.95461 4.06086 4.37201 4.40657 4.47136 Alpha virt. eigenvalues -- 5.25869 5.28587 5.37867 5.44056 5.95674 Alpha virt. eigenvalues -- 6.29353 6.99568 7.04870 7.07576 7.09528 Alpha virt. eigenvalues -- 7.25266 7.34107 7.34605 7.45304 7.45489 Alpha virt. eigenvalues -- 7.55849 24.13636 24.30426 50.18939 50.23935 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.86321 -18.86154 -10.05840 -9.98658 -0.82293 1 1 C 1S -0.00001 -0.00001 0.00074 0.56294 -0.01324 2 2S 0.00006 0.00003 0.00053 0.46317 -0.02053 3 2PX 0.00002 -0.00013 0.00004 -0.00001 -0.00016 4 2PY 0.00011 0.00012 0.00034 -0.00018 0.01236 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00022 -0.00025 0.00073 0.01990 0.05445 7 3PX 0.00005 0.00054 -0.00027 -0.00037 -0.00310 8 3PY -0.00072 -0.00088 -0.00029 -0.00094 0.02694 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00282 -0.00092 0.00317 -0.00882 0.03676 11 4PX -0.00138 0.00259 -0.00021 0.00002 -0.00676 12 4PY -0.00086 -0.00091 0.00010 -0.00248 0.01193 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00532 0.00876 0.00803 -0.00344 -0.05293 15 5PX 0.00044 -0.00066 0.00026 0.00026 0.00158 16 5PY 0.00158 0.00236 0.00177 0.00039 -0.01702 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00005 0.00013 -0.00007 0.00002 -0.00184 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 0.00005 0.00003 -0.00011 0.00015 -0.00208 22 6D-2 0.00005 -0.00007 0.00000 -0.00000 -0.00008 23 7D 0 -0.00027 -0.00046 0.00096 0.00117 0.00294 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 0.00038 0.00070 0.00062 0.00101 -0.00774 27 7D-2 -0.00103 0.00077 0.00025 0.00028 0.00161 28 2 C 1S 0.00001 0.00001 0.56313 -0.00075 -0.07753 29 2S -0.00004 -0.00005 0.46302 -0.00068 -0.11820 30 2PX 0.00021 -0.00022 0.00003 0.00003 -0.00098 31 2PY 0.00008 0.00009 -0.00030 -0.00045 0.04384 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00066 0.00083 0.02088 0.00054 0.31166 34 3PX 0.00040 -0.00038 -0.00032 -0.00023 -0.00150 35 3PY 0.00058 0.00040 0.00352 0.00043 0.04786 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00980 0.00834 0.00773 0.00392 0.02187 38 4PX 0.00746 -0.00774 -0.00100 -0.00141 0.00122 39 4PY 0.00140 0.00098 0.00618 -0.00078 -0.00365 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00679 -0.01036 -0.00871 -0.00061 0.07064 42 5PX -0.00117 0.00114 -0.00053 -0.00010 -0.00059 43 5PY 0.00142 0.00266 0.00415 0.00070 -0.01405 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 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126 126 4PZ 0.00096 Gross orbital populations: 1 1 1 C 1S 1.10324 2 2S 0.88539 3 2PX 0.21986 4 2PY 0.21648 5 2PZ 0.21546 6 3S 0.75769 7 3PX 0.48161 8 3PY 0.50134 9 3PZ 0.47869 10 4S 0.44540 11 4PX 0.28734 12 4PY 0.32257 13 4PZ 0.29612 14 5S 0.03848 15 5PX 0.02906 16 5PY 0.03585 17 5PZ 0.02022 18 6D 0 0.00239 19 6D+1 0.00245 20 6D-1 0.00175 21 6D+2 0.00279 22 6D-2 0.00210 23 7D 0 0.00095 24 7D+1 -0.00020 25 7D-1 0.01088 26 7D+2 0.00963 27 7D-2 0.01340 28 2 C 1S 1.10372 29 2S 0.88488 30 2PX 0.24422 31 2PY 0.21499 32 2PZ 0.15486 33 3S 0.77792 34 3PX 0.45447 35 3PY 0.48473 36 3PZ 0.37116 37 4S 0.17389 38 4PX -0.08600 39 4PY 0.06214 40 4PZ 0.22482 41 5S 0.02196 42 5PX 0.03424 43 5PY 0.05736 44 5PZ 0.03808 45 6D 0 0.00343 46 6D+1 0.01040 47 6D-1 0.00198 48 6D+2 0.01957 49 6D-2 0.01625 50 7D 0 0.00231 51 7D+1 0.07181 52 7D-1 0.01384 53 7D+2 0.12497 54 7D-2 0.08642 55 3 O 1S 1.08393 56 2S 0.90911 57 2PX 0.30602 58 2PY 0.36046 59 2PZ 0.30515 60 3S 1.00160 61 3PX 0.64736 62 3PY 0.73159 63 3PZ 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134531 0.248071 -0.115643 -0.097304 0.404825 0.403221 2 C 0.248071 4.547816 0.440542 0.427447 -0.022476 -0.036487 3 O -0.115643 0.440542 8.423994 -0.099425 0.012477 -0.009043 4 O -0.097304 0.427447 -0.099425 8.433703 -0.017077 0.005029 5 H 0.404825 -0.022476 0.012477 -0.017077 0.625598 -0.043282 6 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 0.631743 7 H 0.403221 -0.036487 -0.009043 0.005029 -0.043282 -0.034875 7 1 C 0.403221 2 C -0.036487 3 O -0.009043 4 O 0.005029 5 H -0.043282 6 H -0.034875 7 H 0.631743 Mulliken charges: 1 1 C -0.380920 2 C 0.431575 3 O -0.643859 4 O -0.657402 5 H 0.083217 6 H 0.083695 7 H 0.083695 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130313 2 C 0.431575 3 O -0.643859 4 O -0.657402 Electronic spatial extent (au): = 259.8659 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1221 Y= -3.7377 Z= -0.0000 Tot= 3.7397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2137 YY= -33.2030 ZZ= -25.9725 XY= -0.1408 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4173 YY= -1.4066 ZZ= 5.8239 XY= -0.1408 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0511 YYY= 4.6917 ZZZ= 0.0000 XYY= -0.4752 XXY= -5.6480 XXZ= 0.0000 XZZ= -0.4448 YZZ= 0.9416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.8374 YYYY= -215.2620 ZZZZ= -36.9436 XXXY= -1.0305 XXXZ= 0.0000 YYYX= -0.0769 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.1327 XXZZ= -30.5761 YYZZ= -38.6081 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8365 N-N= 1.116901535132D+02 E-N=-7.685337047859D+02 KE= 2.277961885051D+02 Symmetry A' KE= 2.179009480405D+02 Symmetry A" KE= 9.895240464551D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.863212 29.129510 2 O -18.861540 29.129419 3 O -10.058401 15.960453 4 O -9.986579 15.955251 5 O -0.822927 2.540916 6 O -0.737746 2.855545 7 O -0.534018 1.406475 8 O -0.306061 1.979601 9 O -0.251467 1.035544 10 O -0.242970 1.287794 11 O -0.229191 1.984107 12 O -0.193004 2.116837 13 O -0.167346 1.619110 14 O -0.054124 2.292966 15 O -0.041784 2.170729 16 O -0.034890 2.433836 17 V 0.139059 0.258708 18 V 0.183964 0.220405 19 V 0.185874 0.233296 20 V 0.187642 0.243815 21 V 0.219086 0.230250 22 V 0.225260 0.260233 23 V 0.229028 0.255440 24 V 0.244508 1.673497 25 V 0.275254 0.286872 26 V 0.309587 0.632535 27 V 0.319028 0.947666 28 V 0.360010 0.674673 29 V 0.377014 0.638920 30 V 0.394889 0.647707 31 V 0.399287 0.503988 32 V 0.406358 1.331497 33 V 0.441879 0.541181 34 V 0.454806 0.782792 35 V 0.463004 0.912492 36 V 0.487040 0.941556 37 V 0.494755 1.010415 38 V 0.580104 0.902383 39 V 0.599744 1.390572 40 V 0.628834 1.713895 41 V 0.660296 1.832535 42 V 0.674303 2.473894 43 V 0.724495 1.688803 44 V 0.764887 1.483647 45 V 0.798210 2.147116 46 V 0.828801 1.323121 47 V 0.848872 1.838384 48 V 0.855175 1.288871 49 V 0.891612 2.294845 50 V 0.959008 2.163258 51 V 1.000868 2.159921 52 V 1.043584 1.560016 53 V 1.077221 1.691911 54 V 1.204796 1.574667 55 V 1.238247 1.950440 56 V 1.245099 2.058536 57 V 1.253212 2.201021 58 V 1.261668 1.938623 59 V 1.327795 2.114335 60 V 1.345021 2.336191 61 V 1.362708 2.606944 62 V 1.378682 2.718275 63 V 1.385654 2.463937 64 V 1.465166 2.373053 65 V 1.542890 2.830843 66 V 1.619761 2.090255 67 V 1.694929 3.029882 68 V 1.754946 2.356279 69 V 1.770337 4.032229 70 V 1.840013 2.386561 71 V 1.875572 4.170801 72 V 1.887727 2.763226 73 V 1.919036 2.628007 74 V 1.988429 2.752234 75 V 2.023158 2.808198 76 V 2.122691 2.795782 77 V 2.198817 3.154731 78 V 2.282504 3.555048 79 V 2.317646 3.507830 80 V 2.391723 4.011291 81 V 2.441717 3.331495 82 V 2.500956 4.215523 83 V 2.551098 3.206043 84 V 2.629914 3.325350 85 V 2.688392 3.943050 86 V 2.735056 4.007364 87 V 2.824109 4.101485 88 V 2.846013 3.938019 89 V 2.895105 4.509973 90 V 3.010371 4.667600 91 V 3.058302 6.044412 92 V 3.243082 6.048770 93 V 3.354011 6.020508 94 V 3.446531 5.975236 95 V 3.504891 5.003412 96 V 3.543618 5.298418 97 V 3.585903 5.178124 98 V 3.613276 5.322429 99 V 3.655158 5.189429 100 V 3.704154 6.491357 101 V 3.750810 6.168013 102 V 3.954611 5.962852 103 V 4.060856 6.721599 104 V 4.372011 6.195569 105 V 4.406568 6.609663 106 V 4.471358 7.122824 107 V 5.258689 11.766957 108 V 5.285867 11.833236 109 V 5.378675 11.792923 110 V 5.440564 11.869583 111 V 5.956739 12.307826 112 V 6.293533 12.134030 113 V 6.995680 10.154104 114 V 7.048704 10.203508 115 V 7.075760 10.298983 116 V 7.095278 10.239444 117 V 7.252665 10.406737 118 V 7.341065 10.489677 119 V 7.346053 10.521934 120 V 7.453037 10.664561 121 V 7.454887 10.635877 122 V 7.558492 10.687266 123 V 24.136362 60.344216 124 V 24.304259 60.469718 125 V 50.189385 123.712191 126 V 50.239352 123.688637 Total kinetic energy from orbitals= 2.277961885051D+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: C2H3O2(-1) acetate Storage needed: 48252 in NPA, 63958 in NBO (********** available) GSVD: LWork= 4332 too small for GESVD, short by 18090 words or 18090 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -9.85212 2 C 1 S Val( 2S) 1.14107 -0.09167 3 C 1 S Ryd( 4S) 0.00127 1.00708 4 C 1 S Ryd( 3S) 0.00022 0.88630 5 C 1 S Ryd( 5S) 0.00000 23.58737 6 C 1 px Val( 2p) 1.18508 0.09295 7 C 1 px Ryd( 4p) 0.00299 0.68837 8 C 1 px Ryd( 3p) 0.00010 0.48171 9 C 1 px Ryd( 5p) 0.00010 3.30748 10 C 1 py Val( 2p) 1.16484 0.06791 11 C 1 py Ryd( 4p) 0.00377 0.59348 12 C 1 py Ryd( 3p) 0.00044 0.52995 13 C 1 py Ryd( 5p) 0.00008 3.17076 14 C 1 pz Val( 2p) 1.18744 0.08171 15 C 1 pz Ryd( 4p) 0.00046 0.58797 16 C 1 pz Ryd( 3p) 0.00003 0.45279 17 C 1 pz Ryd( 5p) 0.00005 3.19575 18 C 1 dxy Ryd( 3d) 0.00089 2.60822 19 C 1 dxy Ryd( 4d) 0.00013 2.81418 20 C 1 dxz Ryd( 3d) 0.00045 2.57177 21 C 1 dxz Ryd( 4d) 0.00021 2.72790 22 C 1 dyz Ryd( 3d) 0.00061 2.43924 23 C 1 dyz Ryd( 4d) 0.00008 2.57305 24 C 1 dx2y2 Ryd( 3d) 0.00067 2.65664 25 C 1 dx2y2 Ryd( 4d) 0.00007 2.91367 26 C 1 dz2 Ryd( 3d) 0.00035 2.56736 27 C 1 dz2 Ryd( 4d) 0.00017 2.89227 28 C 2 S Cor( 1S) 1.99961 -9.94555 29 C 2 S Val( 2S) 0.75666 0.11354 30 C 2 S Ryd( 3S) 0.00457 1.04962 31 C 2 S Ryd( 4S) 0.00014 1.51946 32 C 2 S Ryd( 5S) 0.00004 22.23447 33 C 2 px Val( 2p) 0.75866 0.24278 34 C 2 px Ryd( 4p) 0.02317 1.23601 35 C 2 px Ryd( 3p) 0.00071 0.55575 36 C 2 px Ryd( 5p) 0.00019 2.65588 37 C 2 py Val( 2p) 0.88506 0.17349 38 C 2 py Ryd( 4p) 0.01090 1.38746 39 C 2 py Ryd( 3p) 0.00205 0.57695 40 C 2 py Ryd( 5p) 0.00020 2.32966 41 C 2 pz Val( 2p) 0.77962 0.11367 42 C 2 pz Ryd( 4p) 0.00308 0.97174 43 C 2 pz Ryd( 3p) 0.00025 0.48411 44 C 2 pz Ryd( 5p) 0.00036 2.56064 45 C 2 dxy Ryd( 4d) 0.00185 3.62627 46 C 2 dxy Ryd( 3d) 0.00010 3.11961 47 C 2 dxz Ryd( 4d) 0.00196 3.19088 48 C 2 dxz Ryd( 3d) 0.00007 2.53372 49 C 2 dyz Ryd( 4d) 0.00033 2.89237 50 C 2 dyz Ryd( 3d) 0.00006 2.36467 51 C 2 dx2y2 Ryd( 4d) 0.00268 3.60040 52 C 2 dx2y2 Ryd( 3d) 0.00002 3.30904 53 C 2 dz2 Ryd( 4d) 0.00025 3.09891 54 C 2 dz2 Ryd( 3d) 0.00025 2.47856 55 O 3 S Cor( 1S) 1.99977 -18.61582 56 O 3 S Val( 2S) 1.72564 -0.65436 57 O 3 S Ryd( 3S) 0.00076 1.00039 58 O 3 S Ryd( 4S) 0.00027 1.75462 59 O 3 S Ryd( 5S) 0.00000 49.82858 60 O 3 px Val( 2p) 1.61597 -0.05467 61 O 3 px Ryd( 3p) 0.00224 0.68724 62 O 3 px Ryd( 4p) 0.00012 1.51106 63 O 3 px Ryd( 5p) 0.00010 5.67150 64 O 3 py Val( 2p) 1.83033 -0.03213 65 O 3 py Ryd( 3p) 0.00414 0.73750 66 O 3 py Ryd( 4p) 0.00005 1.33822 67 O 3 py Ryd( 5p) 0.00004 5.37323 68 O 3 pz Val( 2p) 1.61233 -0.02475 69 O 3 pz Ryd( 3p) 0.00132 0.66951 70 O 3 pz Ryd( 4p) 0.00007 1.14604 71 O 3 pz Ryd( 5p) 0.00000 5.21769 72 O 3 dxy Ryd( 3d) 0.00510 2.08397 73 O 3 dxy Ryd( 4d) 0.00005 7.19783 74 O 3 dxz Ryd( 3d) 0.00357 1.79727 75 O 3 dxz Ryd( 4d) 0.00003 7.09259 76 O 3 dyz Ryd( 3d) 0.00140 1.73285 77 O 3 dyz Ryd( 4d) 0.00002 7.01159 78 O 3 dx2y2 Ryd( 3d) 0.00596 2.06292 79 O 3 dx2y2 Ryd( 4d) 0.00006 7.19730 80 O 3 dz2 Ryd( 3d) 0.00182 1.91495 81 O 3 dz2 Ryd( 4d) 0.00001 7.09550 82 O 4 S Cor( 1S) 1.99977 -18.61695 83 O 4 S Val( 2S) 1.72529 -0.65536 84 O 4 S Ryd( 3S) 0.00100 1.06457 85 O 4 S Ryd( 4S) 0.00030 1.68636 86 O 4 S Ryd( 5S) 0.00000 49.85005 87 O 4 px Val( 2p) 1.63568 -0.05395 88 O 4 px Ryd( 3p) 0.00222 0.67273 89 O 4 px Ryd( 4p) 0.00012 1.62464 90 O 4 px Ryd( 5p) 0.00008 5.57125 91 O 4 py Val( 2p) 1.81701 -0.03525 92 O 4 py Ryd( 3p) 0.00377 0.72098 93 O 4 py Ryd( 4p) 0.00006 1.40588 94 O 4 py Ryd( 5p) 0.00004 5.36812 95 O 4 pz Val( 2p) 1.59950 -0.02541 96 O 4 pz Ryd( 3p) 0.00157 0.62999 97 O 4 pz Ryd( 4p) 0.00008 1.19542 98 O 4 pz Ryd( 5p) 0.00001 5.19520 99 O 4 dxy Ryd( 3d) 0.00531 2.10773 100 O 4 dxy Ryd( 4d) 0.00004 7.19625 101 O 4 dxz Ryd( 3d) 0.00363 1.78694 102 O 4 dxz Ryd( 4d) 0.00003 7.08387 103 O 4 dyz Ryd( 3d) 0.00172 1.73797 104 O 4 dyz Ryd( 4d) 0.00002 7.01745 105 O 4 dx2y2 Ryd( 3d) 0.00573 2.03204 106 O 4 dx2y2 Ryd( 4d) 0.00006 7.19325 107 O 4 dz2 Ryd( 3d) 0.00179 1.90221 108 O 4 dz2 Ryd( 4d) 0.00001 7.08891 109 H 5 S Val( 1S) 0.82096 0.19806 110 H 5 S Ryd( 2S) 0.00189 0.75899 111 H 5 S Ryd( 3S) 0.00010 2.29984 112 H 5 px Ryd( 2p) 0.00044 2.80921 113 H 5 py Ryd( 2p) 0.00011 2.13893 114 H 5 pz Ryd( 2p) 0.00009 1.97859 115 H 6 S Val( 1S) 0.81611 0.18859 116 H 6 S Ryd( 2S) 0.00141 0.71212 117 H 6 S Ryd( 3S) 0.00009 2.34711 118 H 6 px Ryd( 2p) 0.00021 2.20269 119 H 6 py Ryd( 2p) 0.00022 2.11791 120 H 6 pz Ryd( 2p) 0.00031 2.58351 121 H 7 S Val( 1S) 0.81611 0.18859 122 H 7 S Ryd( 2S) 0.00141 0.71212 123 H 7 S Ryd( 3S) 0.00009 2.34711 124 H 7 px Ryd( 2p) 0.00021 2.20269 125 H 7 py Ryd( 2p) 0.00022 2.11791 126 H 7 pz Ryd( 2p) 0.00031 2.58351 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 -0.69089 1.99931 4.67843 0.01314 6.69089 C 2 0.76714 1.99961 3.18001 0.05325 5.23286 O 3 -0.81115 1.99977 6.78428 0.02711 8.81115 O 4 -0.80482 1.99977 6.77748 0.02758 8.80482 H 5 0.17641 0.00000 0.82096 0.00263 0.82359 H 6 0.18165 0.00000 0.81611 0.00224 0.81835 H 7 0.18165 0.00000 0.81611 0.00224 0.81835 ======================================================================= * Total * -1.00000 7.99845 23.87336 0.12819 32.00000 Natural Population -------------------------------------------------------- Core 7.99845 ( 99.9806% of 8) Valence 23.87336 ( 99.4723% of 24) Natural Minimal Basis 31.87181 ( 99.5994% of 32) Natural Rydberg Basis 0.12819 ( 0.4006% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.54)4p( 0.01) C 2 [core]2S( 0.76)2p( 2.42)4p( 0.04)4d( 0.01) O 3 [core]2S( 1.73)2p( 5.06)3p( 0.01)3d( 0.02) O 4 [core]2S( 1.73)2p( 5.05)3p( 0.01)3d( 0.02) H 5 1S( 0.82) H 6 1S( 0.82) H 7 1S( 0.82) 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 30.71829 1.28171 4 9 0 3 4 3 0.22 2(2) 1.90 28.69968 3.30032 4 10 0 2 6 5 0.06 3(3) 1.90 29.78032 2.21968 4 10 0 2 6 3 0.48 4(4) 1.90 30.71829 1.28171 4 9 0 3 4 3 0.22 5(5) 1.90 28.69968 3.30032 4 10 0 2 6 5 0.06 6(6) 1.90 29.78032 2.21968 4 10 0 2 6 3 0.48 7(7) 1.90 30.71829 1.28171 4 9 0 3 4 3 0.22 8(8) 1.90 28.69968 3.30032 4 10 0 2 6 5 0.06 9(9) 1.90 29.78032 2.21968 4 10 0 2 6 3 0.48 10(1) 1.80 31.29480 0.70520 4 7 0 5 1 2 0.47 11(2) 1.80 31.28839 0.71161 4 7 0 5 1 2 0.48 12(3) 1.80 31.29480 0.70520 4 7 0 5 1 2 0.47 13(1) 1.70 31.29480 0.70520 4 7 0 5 1 2 0.47 14(2) 1.70 31.28839 0.71161 4 7 0 5 1 2 0.48 15(3) 1.70 31.29480 0.70520 4 7 0 5 1 2 0.47 16(1) 1.60 30.91026 1.08974 4 6 0 6 0 2 0.48 17(2) 1.60 30.91026 1.08974 4 6 0 6 0 2 0.48 18(1) 1.50 30.91026 1.08974 4 6 0 6 0 2 0.48 19(2) 1.50 30.91026 1.08974 4 6 0 6 0 2 0.48 20(1) 1.80 31.29480 0.70520 4 7 0 5 1 2 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99844 ( 99.980% of 8) Valence Lewis 23.29636 ( 97.068% of 24) ================== ============================ Total Lewis 31.29480 ( 97.796% of 32) ----------------------------------------------------- Valence non-Lewis 0.62748 ( 1.961% of 32) Rydberg non-Lewis 0.07772 ( 0.243% of 32) ================== ============================ Total non-Lewis 0.70520 ( 2.204% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99251) BD ( 1) C 1 - C 2 ( 55.29%) 0.7436* C 1 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.05%) 0.0002 0.5280 0.0017 -0.0053 0.0006 -0.0033 0.0055 -0.0005 0.0011 0.8489 0.0053 -0.0052 -0.0035 -0.0000 0.0000 0.0000 -0.0000 -0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0013 -0.0073 -0.0036 ( 44.71%) 0.6686* C 2 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) 0.0001 0.5645 0.0399 0.0033 0.0030 0.0291 -0.0029 0.0007 -0.0021 -0.8231 0.0044 0.0235 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0009 -0.0018 0.0073 2. (1.99338) BD ( 1) C 1 - H 5 ( 59.07%) 0.7686* C 1 s( 24.72%)p 3.04( 75.22%)d 0.00( 0.05%) -0.0001 0.4972 -0.0022 0.0022 -0.0001 0.8115 -0.0053 -0.0003 0.0002 -0.3059 0.0016 -0.0051 -0.0013 -0.0000 0.0000 0.0000 -0.0000 -0.0152 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0123 0.0069 -0.0078 -0.0066 ( 40.93%) 0.6398* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 -0.0001 -0.0202 0.0019 0.0000 3. (1.98588) BD ( 1) C 1 - H 6 ( 59.10%) 0.7687* C 1 s( 23.69%)p 3.22( 76.26%)d 0.00( 0.05%) -0.0001 0.4867 -0.0031 0.0024 -0.0002 -0.4127 0.0028 0.0006 0.0003 -0.3042 0.0045 -0.0048 -0.0005 0.7069 -0.0024 -0.0013 0.0017 0.0082 0.0000 -0.0128 -0.0061 -0.0117 -0.0017 0.0025 0.0008 0.0090 0.0045 ( 40.90%) 0.6396* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0001 0.0107 0.0039 -0.0165 4. (1.98588) BD ( 1) C 1 - H 7 ( 59.10%) 0.7687* C 1 s( 23.69%)p 3.22( 76.26%)d 0.00( 0.05%) -0.0001 0.4867 -0.0031 0.0024 -0.0002 -0.4127 0.0028 0.0006 0.0003 -0.3042 0.0045 -0.0048 -0.0005 -0.7069 0.0024 0.0013 -0.0017 0.0082 0.0000 0.0128 0.0061 0.0117 0.0017 0.0025 0.0008 0.0090 0.0045 ( 40.90%) 0.6396* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0001 0.0107 0.0039 0.0165 5. (1.99657) BD ( 1) C 2 - O 3 ( 34.78%) 0.5898* C 2 s( 33.91%)p 1.95( 65.99%)d 0.00( 0.10%) 0.0001 0.5819 -0.0213 -0.0021 -0.0021 -0.7196 0.0450 0.0091 0.0040 0.3717 -0.0420 0.0005 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0068 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0032 -0.0121 0.0066 ( 65.22%) 0.8076* O 3 s( 38.24%)p 1.60( 61.29%)d 0.01( 0.47%) 0.0000 0.6183 -0.0130 -0.0006 -0.0001 0.7166 -0.0280 -0.0043 -0.0030 -0.3137 0.0097 0.0030 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0413 0.0029 -0.0326 -0.0024 6. (1.99686) BD ( 1) C 2 - O 4 ( 34.79%) 0.5898* C 2 s( 34.04%)p 1.94( 65.86%)d 0.00( 0.10%) 0.0001 0.5829 -0.0230 -0.0029 -0.0027 0.6902 -0.0426 -0.0090 -0.0036 0.4224 -0.0444 -0.0007 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0023 -0.0112 0.0077 ( 65.21%) 0.8075* O 4 s( 38.28%)p 1.60( 61.25%)d 0.01( 0.47%) 0.0000 0.6186 -0.0114 0.0032 -0.0001 -0.6919 0.0274 -0.0041 0.0024 -0.3644 0.0120 -0.0027 0.0013 0.0000 0.0000 0.0000 0.0000 0.0497 0.0034 0.0000 0.0000 0.0000 0.0000 0.0349 0.0024 -0.0321 -0.0026 7. (1.98935) BD ( 2) C 2 - O 4 ( 24.15%) 0.4914* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0526 0.0186 0.0177 0.0000 0.0000 0.0390 0.0066 0.0158 -0.0037 0.0000 0.0000 0.0000 0.0000 ( 75.85%) 0.8709* O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0033 -0.0052 -0.0015 0.0000 0.0000 -0.0471 -0.0007 -0.0302 0.0006 0.0000 0.0000 0.0000 0.0000 8. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99961) 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99976) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 11. (1.99976) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 12. (1.97816) LP ( 1) O 3 s( 61.69%)p 0.62( 38.24%)d 0.00( 0.07%) -0.0004 0.7854 0.0075 -0.0001 0.0000 -0.5730 0.0064 0.0015 -0.0038 0.2325 -0.0045 -0.0006 0.0019 0.0000 0.0000 0.0000 0.0000 0.0148 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0003 0.0143 0.0003 13. (1.88835) LP ( 2) O 3 s( 0.03%)p99.99( 99.71%)d 9.69( 0.26%) 0.0001 0.0132 0.0061 0.0076 -0.0001 0.3908 0.0126 -0.0011 -0.0015 0.9187 0.0142 -0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0304 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0409 -0.0028 0.0015 -0.0001 14. (1.61722) LP ( 3) O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0027 0.0058 -0.0007 0.0000 0.0000 0.0470 0.0002 -0.0277 0.0014 0.0000 0.0000 0.0000 0.0000 15. (1.97785) LP ( 1) O 4 s( 61.64%)p 0.62( 38.30%)d 0.00( 0.07%) -0.0004 0.7851 0.0068 -0.0021 0.0001 0.5582 -0.0059 0.0011 0.0036 0.2671 -0.0052 0.0004 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0001 0.0142 0.0004 16. (1.89436) LP ( 2) O 4 s( 0.05%)p99.99( 99.70%)d 5.06( 0.25%) 0.0001 0.0187 0.0091 0.0081 -0.0000 -0.4520 -0.0119 -0.0016 0.0018 0.8901 0.0126 -0.0005 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0007 0.0000 0.0000 0.0000 0.0000 0.0437 -0.0025 0.0013 -0.0001 17. (0.00496) RY*( 1) C 1 s( 22.51%)p 3.42( 77.07%)d 0.02( 0.42%) 0.0000 -0.0044 0.4743 -0.0096 -0.0045 0.0039 0.2357 -0.0127 -0.0139 -0.0031 0.8324 0.1251 0.0797 0.0000 -0.0000 -0.0000 0.0000 -0.0082 0.0196 -0.0000 -0.0000 -0.0000 -0.0000 0.0124 0.0108 0.0576 0.0130 18. (0.00290) RY*( 2) C 1 s( 2.93%)p32.91( 96.33%)d 0.25( 0.74%) -0.0000 0.0015 0.1554 0.0716 0.0015 -0.0058 -0.9489 0.0992 0.1151 0.0049 0.1910 -0.0517 0.0259 -0.0000 0.0000 0.0000 -0.0000 0.0109 0.0108 0.0000 0.0000 0.0000 0.0000 0.0465 -0.0340 -0.0351 0.0512 19. (0.00083) RY*( 3) C 1 s( 3.05%)p 5.55( 16.95%)d26.21( 80.00%) -0.0000 -0.0003 0.0326 0.1715 0.0064 0.0163 0.0500 0.2626 -0.2683 0.0032 0.0104 -0.1594 0.0162 0.0000 -0.0000 -0.0000 0.0000 0.7595 -0.3822 -0.0000 -0.0000 -0.0000 -0.0000 0.0288 -0.1094 -0.0798 0.2407 20. (0.00081) RY*( 4) C 1 s( 0.00%)p 1.00( 49.88%)d 1.01( 50.12%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0042 0.6563 -0.1614 0.2049 0.0000 0.0000 0.2570 -0.3946 -0.4565 0.2666 0.0000 0.0000 0.0000 0.0000 21. (0.00043) RY*( 5) C 1 s( 29.31%)p 2.06( 60.42%)d 0.35( 10.27%) -0.0000 -0.0071 0.1583 0.5176 0.0134 -0.0066 0.1039 -0.1011 -0.0227 0.0040 -0.0076 -0.7601 0.0694 0.0000 -0.0000 -0.0000 0.0000 -0.2569 0.0758 -0.0000 -0.0000 -0.0000 -0.0000 0.1266 0.0170 -0.1084 0.0532 22. (0.00028) RY*( 6) C 1 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0172 0.6089 0.1641 -0.1436 -0.0000 -0.0000 0.1629 0.0149 0.7196 -0.1917 -0.0000 -0.0000 -0.0000 -0.0000 23. (0.00011) RY*( 7) C 1 s( 32.95%)p 1.81( 59.48%)d 0.23( 7.57%) 0.0000 0.0096 0.5118 0.2561 0.0427 -0.0003 0.0202 -0.0250 0.0038 -0.0040 -0.3927 0.3508 0.5626 -0.0000 0.0000 0.0000 -0.0000 -0.0302 0.0418 0.0000 0.0000 0.0000 0.0000 -0.2009 -0.0001 -0.1258 0.1296 24. (0.00000) RY*( 8) C 1 s( 77.84%)p 0.28( 21.88%)d 0.00( 0.28%) 25. (0.00000) RY*( 9) C 1 s( 26.70%)p 2.74( 73.26%)d 0.00( 0.03%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 89.01%)d 0.12( 10.98%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 92.39%)d 0.08( 7.61%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 93.12%)d 0.07( 6.88%) 29. (0.00000) RY*(13) C 1 s( 0.24%)p99.99( 92.65%)d29.97( 7.11%) 30. (0.00000) RY*(14) C 1 s( 0.05%)p57.54( 3.15%)d99.99( 96.79%) 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 33. (0.00000) RY*(17) C 1 s( 99.88%)p 0.00( 0.10%)d 0.00( 0.02%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.52%)d64.80( 98.48%) 35. (0.00000) RY*(19) C 1 s( 0.46%)p12.11( 5.63%)d99.99( 93.91%) 36. (0.00000) RY*(20) C 1 s( 0.02%)p14.48( 0.32%)d99.99( 99.65%) 37. (0.00000) RY*(21) C 1 s( 1.89%)p 1.07( 2.01%)d50.88( 96.10%) 38. (0.00000) RY*(22) C 1 s( 2.17%)p 0.85( 1.84%)d44.13( 95.98%) 39. (0.02237) RY*( 1) C 2 s( 0.01%)p 1.00( 99.31%)d 0.01( 0.68%) -0.0000 0.0014 0.0086 0.0034 0.0021 0.0630 0.9910 -0.0751 -0.0280 -0.0002 0.0227 -0.0082 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0746 0.0308 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0041 0.0008 0.0039 40. (0.01322) RY*( 2) C 2 s( 17.20%)p 4.33( 74.52%)d 0.48( 8.28%) -0.0000 0.0411 0.4114 0.0297 -0.0147 -0.0013 -0.0199 0.0058 -0.0169 0.0668 0.8358 0.1879 -0.0783 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0053 0.0000 0.0000 0.0000 0.0000 -0.2789 0.0225 0.0379 0.0452 41. (0.00396) RY*( 3) C 2 s( 16.87%)p 2.37( 40.04%)d 2.55( 43.09%) -0.0000 0.0132 0.3797 -0.1501 -0.0426 -0.0011 -0.0148 -0.0199 0.0398 -0.0102 0.1828 -0.6012 0.0568 -0.0000 -0.0000 -0.0000 -0.0000 0.0736 -0.0118 -0.0000 -0.0000 -0.0000 -0.0000 0.6206 0.0050 -0.1449 -0.1386 42. (0.00334) RY*( 4) C 2 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 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 -0.0391 -0.0220 0.0279 -0.0343 0.0000 0.0000 0.9747 0.1695 0.0909 0.0944 0.0000 0.0000 0.0000 0.0000 43. (0.00193) RY*( 5) C 2 s( 0.02%)p99.99( 26.13%)d99.99( 73.86%) -0.0000 -0.0007 0.0131 -0.0001 -0.0020 0.0298 -0.0309 0.5046 -0.0644 0.0009 -0.0059 -0.0092 0.0234 -0.0000 -0.0000 -0.0000 -0.0000 -0.8536 -0.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0967 0.0039 -0.0098 -0.0193 44. (0.00134) RY*( 6) C 2 s( 0.00%)p 1.00( 82.27%)d 0.22( 17.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0550 0.8658 -0.0616 0.2575 0.0000 0.0000 -0.0275 0.0891 0.4101 0.0196 0.0000 0.0000 0.0000 0.0000 45. (0.00021) RY*( 7) C 2 s( 48.44%)p 0.83( 40.09%)d 0.24( 11.46%) -0.0000 -0.0192 0.6622 0.1687 -0.1309 0.0022 0.0127 -0.0624 0.4760 0.0253 -0.4035 0.0690 0.0455 0.0000 0.0000 0.0000 0.0000 -0.0823 -0.1625 0.0000 0.0000 0.0000 0.0000 -0.1594 -0.0519 0.0231 0.2299 46. (0.00015) RY*( 8) C 2 s( 21.73%)p 2.98( 64.75%)d 0.62( 13.52%) 0.0000 -0.0151 0.4501 -0.0802 -0.0895 -0.0042 0.0009 0.1333 -0.6932 0.0186 -0.2718 0.2354 0.1395 -0.0000 -0.0000 -0.0000 -0.0000 0.1413 0.2393 -0.0000 -0.0000 -0.0000 -0.0000 -0.0417 0.0694 -0.1444 -0.1749 47. (0.00015) RY*( 9) C 2 s( 32.02%)p 1.37( 43.73%)d 0.76( 24.26%) -0.0000 0.0070 -0.1081 0.4919 -0.2579 -0.0013 0.0020 0.0797 -0.1697 0.0030 0.0515 -0.5352 0.3362 -0.0000 -0.0000 -0.0000 -0.0000 0.0262 0.0544 -0.0000 -0.0000 -0.0000 -0.0000 -0.4038 -0.1678 -0.1886 0.1102 48. (0.00003) RY*(10) C 2 s( 0.22%)p99.99( 75.72%)d99.99( 24.05%) 49. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 51. (0.00001) RY*(13) C 2 s( 62.47%)p 0.19( 12.01%)d 0.41( 25.52%) 52. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 9.97%)d 9.03( 90.03%) 53. (0.00000) RY*(15) C 2 s( 4.20%)p22.20( 93.23%)d 0.61( 2.57%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 55. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 57. (0.00000) RY*(19) C 2 s( 93.09%)p 0.05( 4.46%)d 0.03( 2.45%) 58. (0.00000) RY*(20) C 2 s( 1.10%)p 1.82( 2.01%)d87.70( 96.89%) 59. (0.00000) RY*(21) C 2 s( 1.24%)p 5.84( 7.27%)d73.52( 91.49%) 60. (0.00000) RY*(22) C 2 s( 1.41%)p 4.99( 7.02%)d65.14( 91.57%) 61. (0.00422) RY*( 1) O 3 s( 2.31%)p41.47( 95.92%)d 0.76( 1.76%) -0.0000 0.0020 0.1521 0.0020 -0.0016 -0.0074 0.2985 -0.0931 0.0438 -0.0193 0.9265 -0.0044 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0715 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0853 -0.0375 0.0098 62. (0.00144) RY*( 2) O 3 s( 0.00%)p 1.00( 91.37%)d 0.09( 8.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.9491 -0.1022 0.0485 0.0000 0.0000 0.0003 -0.1319 -0.2369 0.1132 0.0000 0.0000 0.0000 0.0000 63. (0.00105) RY*( 3) O 3 s( 23.52%)p 2.28( 53.58%)d 0.97( 22.91%) 0.0000 0.0033 -0.3317 0.3537 0.0011 0.0085 0.6655 0.1523 -0.1358 0.0116 -0.0979 0.1610 0.1248 0.0000 0.0000 0.0000 0.0000 -0.4234 0.0629 0.0000 0.0000 0.0000 0.0000 -0.2100 0.0272 -0.0290 0.0114 64. (0.00021) RY*( 4) O 3 s( 39.39%)p 0.68( 26.62%)d 0.86( 33.99%) 0.0000 0.0199 0.5838 0.2295 0.0096 0.0505 0.3270 0.1123 0.2767 -0.0242 -0.2180 0.0262 -0.1367 -0.0000 -0.0000 -0.0000 -0.0000 0.4223 0.0274 -0.0000 -0.0000 -0.0000 -0.0000 -0.3930 0.0713 0.0335 0.0137 65. (0.00009) RY*( 5) O 3 s( 0.00%)p 1.00( 10.50%)d 8.52( 89.50%) 66. (0.00007) RY*( 6) O 3 s( 14.03%)p 2.19( 30.79%)d 3.93( 55.18%) 67. (0.00004) RY*( 7) O 3 s( 15.01%)p 3.29( 49.32%)d 2.38( 35.67%) 68. (0.00005) RY*( 8) O 3 s( 41.83%)p 0.36( 15.05%)d 1.03( 43.12%) 69. (0.00000) RY*( 9) O 3 s( 99.90%)p 0.00( 0.06%)d 0.00( 0.04%) 70. (0.00000) RY*(10) O 3 s( 2.16%)p38.37( 82.91%)d 6.91( 14.93%) 71. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 72. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 73. (0.00000) RY*(13) O 3 s( 51.09%)p 0.57( 29.33%)d 0.38( 19.58%) 74. (0.00000) RY*(14) O 3 s( 2.29%)p 1.18( 2.70%)d41.46( 95.00%) 75. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 76. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.05%)d47.68( 97.95%) 77. (0.00000) RY*(17) O 3 s( 1.46%)p65.67( 95.93%)d 1.79( 2.61%) 78. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 79. (0.00000) RY*(19) O 3 s( 1.28%)p68.09( 86.82%)d 9.33( 11.90%) 80. (0.00000) RY*(20) O 3 s( 2.86%)p 3.07( 8.79%)d30.84( 88.35%) 81. (0.00000) RY*(21) O 3 s( 2.89%)p 7.93( 22.88%)d25.73( 74.23%) 82. (0.00000) RY*(22) O 3 s( 0.03%)p 1.43( 0.04%)d99.99( 99.93%) 83. (0.00413) RY*( 1) O 4 s( 5.92%)p15.61( 92.45%)d 0.27( 1.63%) -0.0000 0.0019 0.2415 0.0298 -0.0023 0.0080 -0.3467 -0.1083 -0.0370 -0.0183 0.8885 -0.0151 -0.0333 0.0000 0.0000 0.0000 0.0000 -0.0564 0.0584 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0897 -0.0381 0.0090 84. (0.00177) RY*( 2) O 4 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9579 0.1034 0.0527 0.0000 0.0000 -0.0516 0.1324 -0.1934 0.1067 0.0000 0.0000 0.0000 0.0000 85. (0.00094) RY*( 3) O 4 s( 28.60%)p 1.70( 48.72%)d 0.79( 22.68%) -0.0000 -0.0037 0.4199 -0.3312 -0.0041 0.0094 0.6388 -0.1055 -0.1200 -0.0141 0.0993 0.1890 -0.0881 0.0000 0.0000 0.0000 0.0000 -0.3481 0.0427 0.0000 0.0000 0.0000 0.0000 0.3107 -0.0356 0.0734 -0.0246 86. (0.00027) RY*( 4) O 4 s( 47.46%)p 0.43( 20.64%)d 0.67( 31.89%) -0.0000 0.0162 0.6416 0.2502 0.0107 -0.0439 -0.2171 0.0836 -0.2181 -0.0176 -0.2771 -0.1132 -0.1137 -0.0000 -0.0000 -0.0000 -0.0000 -0.3389 -0.0425 -0.0000 -0.0000 -0.0000 -0.0000 -0.4314 0.1152 -0.0470 0.0265 87. (0.00011) RY*( 5) O 4 s( 2.50%)p18.99( 47.42%)d20.06( 50.08%) 0.0000 -0.0112 0.1330 0.0826 -0.0186 0.0071 0.5078 -0.2436 0.0536 0.0406 0.1962 -0.2638 0.2106 -0.0000 -0.0000 -0.0000 -0.0000 0.4438 -0.1898 -0.0000 -0.0000 -0.0000 -0.0000 -0.4621 0.1969 -0.1204 0.0317 88. (0.00007) RY*( 6) O 4 s( 0.00%)p 1.00( 49.05%)d 1.04( 50.95%) 89. (0.00006) RY*( 7) O 4 s( 15.59%)p 2.65( 41.26%)d 2.77( 43.15%) 90. (0.00004) RY*( 8) O 4 s( 34.47%)p 1.05( 36.08%)d 0.85( 29.45%) 91. (0.00000) RY*( 9) O 4 s( 1.94%)p49.66( 96.30%)d 0.91( 1.76%) 92. (0.00000) RY*(10) O 4 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 93. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 53.58%)d 0.87( 46.42%) 94. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 95. (0.00000) RY*(13) O 4 s( 4.12%)p22.26( 91.66%)d 1.02( 4.22%) 96. (0.00000) RY*(14) O 4 s( 0.26%)p21.60( 5.53%)d99.99( 94.22%) 97. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 1.75%)d56.25( 98.25%) 98. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 1.78%)d55.20( 98.22%) 99. (0.00000) RY*(17) O 4 s( 49.27%)p 0.28( 13.83%)d 0.75( 36.90%) 100. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 2.01%)d48.68( 97.99%) 101. (0.00000) RY*(19) O 4 s( 2.78%)p30.74( 85.53%)d 4.20( 11.69%) 102. (0.00000) RY*(20) O 4 s( 0.08%)p54.92( 4.56%)d99.99( 95.36%) 103. (0.00000) RY*(21) O 4 s( 7.12%)p 2.34( 16.66%)d10.71( 76.22%) 104. (0.00000) RY*(22) O 4 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) 105. (0.00189) RY*( 1) H 5 s( 99.73%)p 0.00( 0.27%) -0.0022 0.9987 -0.0006 -0.0041 0.0517 0.0000 106. (0.00018) RY*( 2) H 5 s( 18.75%)p 4.33( 81.25%) -0.0112 0.0319 0.4316 -0.6128 -0.6611 -0.0000 107. (0.00009) RY*( 3) H 5 s( 78.32%)p 0.28( 21.68%) 108. (0.00009) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 109. (0.00003) RY*( 5) H 5 s( 3.24%)p29.86( 96.76%) 110. (0.00144) RY*( 1) H 6 s( 97.39%)p 0.03( 2.61%) -0.0019 0.9869 -0.0004 0.0568 0.1511 0.0054 111. (0.00019) RY*( 2) H 6 s( 3.15%)p30.75( 96.85%) -0.0010 0.1475 0.0987 -0.0413 -0.9371 -0.2976 112. (0.00013) RY*( 3) H 6 s( 6.18%)p15.18( 93.82%) -0.0015 -0.0284 0.2470 0.8574 -0.1511 0.4246 113. (0.00009) RY*( 4) H 6 s( 88.35%)p 0.13( 11.65%) 114. (0.00004) RY*( 5) H 6 s( 4.97%)p19.13( 95.03%) 115. (0.00144) RY*( 1) H 7 s( 97.39%)p 0.03( 2.61%) -0.0019 0.9869 -0.0004 0.0568 0.1511 -0.0054 116. (0.00019) RY*( 2) H 7 s( 3.15%)p30.75( 96.85%) -0.0010 0.1475 0.0987 -0.0413 -0.9371 0.2976 117. (0.00013) RY*( 3) H 7 s( 6.18%)p15.18( 93.82%) -0.0015 -0.0284 0.2470 0.8574 -0.1511 -0.4246 118. (0.00009) RY*( 4) H 7 s( 88.35%)p 0.13( 11.65%) 119. (0.00004) RY*( 5) H 7 s( 4.97%)p19.13( 95.03%) 120. (0.10177) BD*( 1) C 1 - C 2 ( 44.71%) 0.6686* C 1 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.05%) -0.0002 -0.5280 -0.0017 0.0053 -0.0006 0.0033 -0.0055 0.0005 -0.0011 -0.8489 -0.0053 0.0052 0.0035 0.0000 -0.0000 -0.0000 0.0000 0.0015 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0200 -0.0013 0.0073 0.0036 ( 55.29%) -0.7436* C 2 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) -0.0001 -0.5645 -0.0399 -0.0033 -0.0030 -0.0291 0.0029 -0.0007 0.0021 0.8231 -0.0044 -0.0235 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 0.0023 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0264 0.0009 0.0018 -0.0073 121. (0.00913) BD*( 1) C 1 - H 5 ( 40.93%) 0.6398* C 1 s( 24.72%)p 3.04( 75.22%)d 0.00( 0.05%) 0.0001 -0.4972 0.0022 -0.0022 0.0001 -0.8115 0.0053 0.0003 -0.0002 0.3059 -0.0016 0.0051 0.0013 0.0000 -0.0000 -0.0000 0.0000 0.0152 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0123 -0.0069 0.0078 0.0066 ( 59.07%) -0.7686* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 0.0001 0.0202 -0.0019 -0.0000 122. (0.00698) BD*( 1) C 1 - H 6 ( 40.90%) 0.6396* C 1 s( 23.69%)p 3.22( 76.26%)d 0.00( 0.05%) 0.0001 -0.4867 0.0031 -0.0024 0.0002 0.4127 -0.0028 -0.0006 -0.0003 0.3042 -0.0045 0.0048 0.0005 -0.7069 0.0024 0.0013 -0.0017 -0.0082 -0.0000 0.0128 0.0061 0.0117 0.0017 -0.0025 -0.0008 -0.0090 -0.0045 ( 59.10%) -0.7687* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0001 -0.0107 -0.0039 0.0165 123. (0.00698) BD*( 1) C 1 - H 7 ( 40.90%) 0.6396* C 1 s( 23.69%)p 3.22( 76.26%)d 0.00( 0.05%) 0.0001 -0.4867 0.0031 -0.0024 0.0002 0.4127 -0.0028 -0.0006 -0.0003 0.3042 -0.0045 0.0048 0.0005 0.7069 -0.0024 -0.0013 0.0017 -0.0082 -0.0000 -0.0128 -0.0061 -0.0117 -0.0017 -0.0025 -0.0008 -0.0090 -0.0045 ( 59.10%) -0.7687* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0001 -0.0107 -0.0039 -0.0165 124. (0.05276) BD*( 1) C 2 - O 3 ( 65.22%) 0.8076* C 2 s( 33.91%)p 1.95( 65.99%)d 0.00( 0.10%) 0.0001 0.5819 -0.0213 -0.0021 -0.0021 -0.7196 0.0450 0.0091 0.0040 0.3717 -0.0420 0.0005 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0068 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0032 -0.0121 0.0066 ( 34.78%) -0.5898* O 3 s( 38.24%)p 1.60( 61.29%)d 0.01( 0.47%) 0.0000 0.6183 -0.0130 -0.0006 -0.0001 0.7166 -0.0280 -0.0043 -0.0030 -0.3137 0.0097 0.0030 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0413 0.0029 -0.0326 -0.0024 125. (0.05344) BD*( 1) C 2 - O 4 ( 65.21%) 0.8075* C 2 s( 34.04%)p 1.94( 65.86%)d 0.00( 0.10%) 0.0001 0.5829 -0.0230 -0.0029 -0.0027 0.6902 -0.0426 -0.0090 -0.0036 0.4224 -0.0444 -0.0007 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0023 -0.0112 0.0077 ( 34.79%) -0.5898* O 4 s( 38.28%)p 1.60( 61.25%)d 0.01( 0.47%) 0.0000 0.6186 -0.0114 0.0032 -0.0001 -0.6919 0.0274 -0.0041 0.0024 -0.3644 0.0120 -0.0027 0.0013 0.0000 0.0000 0.0000 0.0000 0.0497 0.0034 0.0000 0.0000 0.0000 0.0000 0.0349 0.0024 -0.0321 -0.0026 126. (0.39642) BD*( 2) C 2 - O 4 ( 75.85%) 0.8709* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0526 0.0186 0.0177 0.0000 0.0000 0.0390 0.0066 0.0158 -0.0037 0.0000 0.0000 0.0000 0.0000 ( 24.15%) -0.4914* O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0033 -0.0052 -0.0015 0.0000 0.0000 -0.0471 -0.0007 -0.0302 0.0006 0.0000 0.0000 0.0000 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 91.4 90.0 89.8 1.6 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 156.5 90.0 153.7 2.8 -- -- -- 6. BD ( 1) C 2 - O 4 90.0 27.7 90.0 30.5 2.9 -- -- -- 7. BD ( 2) C 2 - O 4 90.0 27.7 0.0 0.0 90.0 0.0 0.0 90.0 12. LP ( 1) O 3 -- -- 90.0 158.0 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 66.8 -- -- -- -- 14. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 25.4 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 117.2 -- -- -- -- 120. BD*( 1) C 1 - C 2 90.0 91.4 90.0 89.8 1.6 -- -- -- 126. BD*( 2) C 2 - O 4 90.0 27.7 0.0 0.0 90.0 0.0 0.0 90.0 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 / 40. RY*( 2) C 2 0.91 1.82 0.037 1. BD ( 1) C 1 - C 2 / 61. RY*( 1) O 3 1.93 1.30 0.045 1. BD ( 1) C 1 - C 2 / 83. RY*( 1) O 4 1.84 1.29 0.044 2. BD ( 1) C 1 - H 5 /124. BD*( 1) C 2 - O 3 3.03 1.11 0.052 3. BD ( 1) C 1 - H 6 /125. BD*( 1) C 2 - O 4 1.39 1.11 0.035 3. BD ( 1) C 1 - H 6 /126. BD*( 2) C 2 - O 4 3.04 0.55 0.041 4. BD ( 1) C 1 - H 7 /125. BD*( 1) C 2 - O 4 1.39 1.11 0.035 4. BD ( 1) C 1 - H 7 /126. BD*( 2) C 2 - O 4 3.04 0.55 0.041 5. BD ( 1) C 2 - O 3 / 18. RY*( 2) C 1 0.61 1.64 0.028 5. BD ( 1) C 2 - O 3 / 39. RY*( 1) C 2 0.83 2.06 0.037 5. BD ( 1) C 2 - O 3 /121. BD*( 1) C 1 - H 5 0.60 1.35 0.025 5. BD ( 1) C 2 - O 3 /125. BD*( 1) C 2 - O 4 1.38 1.56 0.042 6. BD ( 1) C 2 - O 4 / 39. RY*( 1) C 2 0.83 2.06 0.037 6. BD ( 1) C 2 - O 4 / 40. RY*( 2) C 2 0.51 2.20 0.030 6. BD ( 1) C 2 - O 4 /124. BD*( 1) C 2 - O 3 1.41 1.56 0.042 7. BD ( 2) C 2 - O 4 / 62. RY*( 2) O 3 0.92 1.13 0.029 7. BD ( 2) C 2 - O 4 /122. BD*( 1) C 1 - H 6 1.39 0.70 0.028 7. BD ( 2) C 2 - O 4 /123. BD*( 1) C 1 - H 7 1.39 0.70 0.028 7. BD ( 2) C 2 - O 4 /126. BD*( 2) C 2 - O 4 1.80 0.35 0.025 8. CR ( 1) C 1 / 40. RY*( 2) C 2 0.83 11.28 0.086 10. CR ( 1) O 3 / 39. RY*( 1) C 2 4.04 19.90 0.255 10. CR ( 1) O 3 / 40. RY*( 2) C 2 1.44 20.04 0.152 10. CR ( 1) O 3 /125. BD*( 1) C 2 - O 4 0.92 19.40 0.121 11. CR ( 1) O 4 / 39. RY*( 1) C 2 4.01 19.90 0.254 11. CR ( 1) O 4 / 40. RY*( 2) C 2 1.53 20.04 0.157 11. CR ( 1) O 4 /124. BD*( 1) C 2 - O 3 0.93 19.40 0.121 12. LP ( 1) O 3 / 39. RY*( 1) C 2 11.25 1.76 0.126 12. LP ( 1) O 3 / 40. RY*( 2) C 2 3.33 1.90 0.071 12. LP ( 1) O 3 / 41. RY*( 3) C 2 0.85 2.40 0.040 12. LP ( 1) O 3 / 45. RY*( 7) C 2 0.61 3.21 0.040 12. LP ( 1) O 3 / 46. RY*( 8) C 2 0.99 3.31 0.051 12. LP ( 1) O 3 /120. BD*( 1) C 1 - C 2 1.85 1.01 0.039 12. LP ( 1) O 3 /125. BD*( 1) C 2 - O 4 2.96 1.26 0.055 13. LP ( 2) O 3 / 40. RY*( 2) C 2 1.04 1.45 0.036 13. LP ( 2) O 3 / 41. RY*( 3) C 2 0.83 1.95 0.037 13. LP ( 2) O 3 / 43. RY*( 5) C 2 0.52 2.62 0.034 13. LP ( 2) O 3 / 53. RY*( 15) C 2 0.57 2.21 0.032 13. LP ( 2) O 3 /120. BD*( 1) C 1 - C 2 18.57 0.56 0.092 13. LP ( 2) O 3 /121. BD*( 1) C 1 - H 5 1.38 0.60 0.027 13. LP ( 2) O 3 /125. BD*( 1) C 2 - O 4 20.39 0.81 0.116 14. LP ( 3) O 3 / 42. RY*( 4) C 2 1.52 2.96 0.067 14. LP ( 3) O 3 / 55. RY*( 17) C 2 0.65 2.56 0.041 14. LP ( 3) O 3 /126. BD*( 2) C 2 - O 4 113.61 0.25 0.150 15. LP ( 1) O 4 / 39. RY*( 1) C 2 11.36 1.76 0.126 15. LP ( 1) O 4 / 40. RY*( 2) C 2 3.74 1.90 0.076 15. LP ( 1) O 4 / 41. RY*( 3) C 2 0.63 2.40 0.035 15. LP ( 1) O 4 / 46. RY*( 8) C 2 0.90 3.31 0.049 15. LP ( 1) O 4 / 53. RY*( 15) C 2 0.82 2.66 0.042 15. LP ( 1) O 4 /120. BD*( 1) C 1 - C 2 1.89 1.01 0.040 15. LP ( 1) O 4 /124. BD*( 1) C 2 - O 3 3.11 1.26 0.056 16. LP ( 2) O 4 / 40. RY*( 2) C 2 0.91 1.46 0.033 16. LP ( 2) O 4 / 41. RY*( 3) C 2 0.60 1.95 0.031 16. LP ( 2) O 4 / 43. RY*( 5) C 2 0.65 2.62 0.038 16. LP ( 2) O 4 /120. BD*( 1) C 1 - C 2 19.02 0.57 0.093 16. LP ( 2) O 4 /124. BD*( 1) C 2 - O 3 20.50 0.81 0.117 120. BD*( 1) C 1 - C 2 / 21. RY*( 5) C 1 1.15 0.31 0.074 120. BD*( 1) C 1 - C 2 / 47. RY*( 9) C 2 0.68 3.12 0.182 120. BD*( 1) C 1 - C 2 /121. BD*( 1) C 1 - H 5 0.91 0.04 0.023 120. BD*( 1) C 1 - C 2 /122. BD*( 1) C 1 - H 6 1.73 0.03 0.027 120. BD*( 1) C 1 - C 2 /123. BD*( 1) C 1 - H 7 1.73 0.03 0.027 126. BD*( 2) C 2 - O 4 / 42. RY*( 4) C 2 1.57 2.71 0.130 126. BD*( 2) C 2 - O 4 / 62. RY*( 2) O 3 0.74 0.78 0.048 126. BD*( 2) C 2 - O 4 / 84. RY*( 2) O 4 0.84 0.73 0.049 126. BD*( 2) C 2 - O 4 /122. BD*( 1) C 1 - H 6 1.62 0.34 0.047 126. BD*( 2) C 2 - O 4 /123. BD*( 1) C 1 - H 7 1.62 0.34 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2) 1. BD ( 1) C 1 - C 2 1.99251 -0.39805 61(v),83(v),40(g) 2. BD ( 1) C 1 - H 5 1.99338 -0.33167 124(v) 3. BD ( 1) C 1 - H 6 1.98588 -0.33161 126(v),125(v) 4. BD ( 1) C 1 - H 7 1.98588 -0.33161 126(v),125(v) 5. BD ( 1) C 2 - O 3 1.99657 -0.77656 125(g),39(g),18(v),121(v) 6. BD ( 1) C 2 - O 4 1.99686 -0.77875 124(g),39(g),40(g) 7. BD ( 2) C 2 - O 4 1.98935 -0.13454 126(g),122(v),123(v),62(v) 8. CR ( 1) C 1 1.99931 -9.85214 40(v) 9. CR ( 1) C 2 1.99961 -9.94538 10. CR ( 1) O 3 1.99976 -18.61716 39(v),40(v),125(v),120(v) 11. CR ( 1) O 4 1.99976 -18.61830 39(v),40(v),124(v),120(v) 12. LP ( 1) O 3 1.97816 -0.47793 39(v),40(v),125(v),120(v) 46(v),41(v),45(v) 13. LP ( 2) O 3 1.88835 -0.02917 125(v),120(v),121(r),40(v) 41(v),53(v),43(v) 14. LP ( 3) O 3 1.61722 -0.02697 126(v),42(v),55(v) 15. LP ( 1) O 4 1.97785 -0.47901 39(v),40(v),124(v),120(v) 46(v),53(v),41(v) 16. LP ( 2) O 4 1.89436 -0.03099 124(v),120(v),40(v),43(v) 41(v) 17. RY*( 1) C 1 0.00496 0.53579 18. RY*( 2) C 1 0.00290 0.86218 19. RY*( 3) C 1 0.00083 1.83570 20. RY*( 4) C 1 0.00081 1.09485 21. RY*( 5) C 1 0.00043 0.84175 22. RY*( 6) C 1 0.00028 1.47825 23. RY*( 7) C 1 0.00011 1.82129 24. RY*( 8) C 1 0.00000 0.84251 25. RY*( 9) C 1 0.00000 2.30904 26. RY*( 10) C 1 0.00000 0.72043 27. RY*( 11) C 1 0.00000 0.57011 28. RY*( 12) C 1 0.00000 3.34280 29. RY*( 13) C 1 0.00000 3.14152 30. RY*( 14) C 1 0.00000 3.39835 31. RY*( 15) C 1 0.00000 2.27920 32. RY*( 16) C 1 0.00000 2.64385 33. RY*( 17) C 1 0.00000 23.46949 34. RY*( 18) C 1 0.00000 3.13587 35. RY*( 19) C 1 0.00000 2.70502 36. RY*( 20) C 1 0.00000 2.86450 37. RY*( 21) C 1 0.00000 2.52134 38. RY*( 22) C 1 0.00000 2.82918 39. RY*( 1) C 2 0.02237 1.28394 40. RY*( 2) C 2 0.01322 1.42549 41. RY*( 3) C 2 0.00396 1.92335 42. RY*( 4) C 2 0.00334 2.93358 43. RY*( 5) C 2 0.00193 2.58742 44. RY*( 6) C 2 0.00134 1.04983 45. RY*( 7) C 2 0.00021 2.73424 46. RY*( 8) C 2 0.00015 2.82793 47. RY*( 9) C 2 0.00015 3.65448 48. RY*( 10) C 2 0.00003 1.35476 49. RY*( 11) C 2 0.00000 0.47115 50. RY*( 12) C 2 0.00000 2.86865 51. RY*( 13) C 2 0.00001 2.13759 52. RY*( 14) C 2 0.00000 2.92388 53. RY*( 15) C 2 0.00000 2.18007 54. RY*( 16) C 2 0.00000 2.75273 55. RY*( 17) C 2 0.00000 2.52841 56. RY*( 18) C 2 0.00000 2.39453 57. RY*( 19) C 2 0.00000 18.60486 58. RY*( 20) C 2 0.00000 3.39697 59. RY*( 21) C 2 0.00000 2.88492 60. RY*( 22) C 2 0.00000 2.82318 61. RY*( 1) O 3 0.00422 0.90302 62. RY*( 2) O 3 0.00144 1.00001 63. RY*( 3) O 3 0.00105 1.29306 64. RY*( 4) O 3 0.00021 2.11683 65. RY*( 5) O 3 0.00009 1.78245 66. RY*( 6) O 3 0.00007 2.57560 67. RY*( 7) O 3 0.00004 2.75527 68. RY*( 8) O 3 0.00005 1.77385 69. RY*( 9) O 3 0.00000 49.84936 70. RY*( 10) O 3 0.00000 4.53613 71. RY*( 11) O 3 0.00000 1.11683 72. RY*( 12) O 3 0.00000 5.21016 73. RY*( 13) O 3 0.00000 1.65608 74. RY*( 14) O 3 0.00000 6.45289 75. RY*( 15) O 3 0.00000 1.80141 76. RY*( 16) O 3 0.00000 6.96155 77. RY*( 17) O 3 0.00000 1.40918 78. RY*( 18) O 3 0.00000 6.79736 79. RY*( 19) O 3 0.00000 4.84216 80. RY*( 20) O 3 0.00000 6.25735 81. RY*( 21) O 3 0.00000 1.94487 82. RY*( 22) O 3 0.00000 7.08565 83. RY*( 1) O 4 0.00413 0.88869 84. RY*( 2) O 4 0.00177 0.95012 85. RY*( 3) O 4 0.00094 1.15957 86. RY*( 4) O 4 0.00027 2.10431 87. RY*( 5) O 4 0.00011 2.16174 88. RY*( 6) O 4 0.00007 1.49587 89. RY*( 7) O 4 0.00006 2.21086 90. RY*( 8) O 4 0.00004 2.74876 91. RY*( 9) O 4 0.00000 4.34246 92. RY*( 10) O 4 0.00000 49.83391 93. RY*( 11) O 4 0.00000 1.44056 94. RY*( 12) O 4 0.00000 5.19460 95. RY*( 13) O 4 0.00000 4.56508 96. RY*( 14) O 4 0.00000 6.59214 97. RY*( 15) O 4 0.00000 1.78326 98. RY*( 16) O 4 0.00000 6.96838 99. RY*( 17) O 4 0.00000 1.72634 100. RY*( 18) O 4 0.00000 6.81608 101. RY*( 19) O 4 0.00000 1.42921 102. RY*( 20) O 4 0.00000 6.45817 103. RY*( 21) O 4 0.00000 2.19151 104. RY*( 22) O 4 0.00000 7.06886 105. RY*( 1) H 5 0.00189 0.76338 106. RY*( 2) H 5 0.00018 2.12034 107. RY*( 3) H 5 0.00009 2.18348 108. RY*( 4) H 5 0.00009 1.97859 109. RY*( 5) H 5 0.00003 2.93779 110. RY*( 1) H 6 0.00144 0.76371 111. RY*( 2) H 6 0.00019 2.00505 112. RY*( 3) H 6 0.00013 2.01673 113. RY*( 4) H 6 0.00009 2.20951 114. RY*( 5) H 6 0.00004 2.96685 115. RY*( 1) H 7 0.00144 0.76371 116. RY*( 2) H 7 0.00019 2.00505 117. RY*( 3) H 7 0.00013 2.01673 118. RY*( 4) H 7 0.00009 2.20951 119. RY*( 5) H 7 0.00004 2.96685 120. BD*( 1) C 1 - C 2 0.10177 0.53442 17(g),122(g),123(g),21(g) 121(g),47(g) 121. BD*( 1) C 1 - H 5 0.00913 0.57516 122. BD*( 1) C 1 - H 6 0.00698 0.56230 123. BD*( 1) C 1 - H 7 0.00698 0.56230 124. BD*( 1) C 2 - O 3 0.05276 0.77998 125. BD*( 1) C 2 - O 4 0.05344 0.78106 126. BD*( 2) C 2 - O 4 0.39642 0.22001 122(v),123(v),42(g),84(g) 62(v) ------------------------------- Total Lewis 31.29480 ( 97.7963%) Valence non-Lewis 0.62748 ( 1.9609%) Rydberg non-Lewis 0.07772 ( 0.2429%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\06-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H3O2 (-1) acetate\\-1,1\C\C,1,1.561348958\O,2,1.255241094,1,114.9355822\O,2 ,1.254687218,1,116.2451544,3,180.,0\H,1,1.092704105,2,111.7055001,3,18 0.,0\H,1,1.095076429,2,109.5399112,3,-58.55574028,0\H,1,1.095076429,2, 109.5399112,3,58.55574028,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2 28.6070268\RMSD=9.013e-09\Dipole=-0.0108864,0.,-1.4712854\Quadrupole=- 3.287991,4.3299207,-1.0419296,0.,0.0480175,0.\PG=CS [SG(C2H1O2),X(H2)] \\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:27:56 2026.