Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385472/Gau-95444.inp" -scrdir="/scratch/webmo-1704971/385472/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95445. 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 7-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) glycolate -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.53521 B2 1.21814 B3 1.11938 B4 1.13567 B5 1.32964 B6 1.13567 A1 128.01545 A2 120.22111 A3 102.54582 A4 114.90471 A5 102.54582 D1 180. D2 52.62471 D3 180. D4 -52.62471 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 1.535214 3 8 0 0.959702 0.000000 2.285433 4 1 0 -1.039594 0.000000 1.950253 5 1 0 0.672926 -0.880938 -0.246690 6 8 0 -1.205994 0.000000 -0.559924 7 1 0 0.672926 0.880938 -0.246690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535214 0.000000 3 O 2.478756 1.218137 0.000000 4 H 2.210032 1.119381 2.027198 0.000000 5 H 1.135666 2.098586 2.696282 2.921530 0.000000 6 O 1.329637 2.417442 3.575793 2.515686 2.098692 7 H 1.135666 2.098586 2.696282 2.921530 1.761876 6 7 6 O 0.000000 7 H 2.098692 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 0.110215 -0.783536 -0.000000 2 6 0 0.000000 0.747717 0.000000 3 8 0 0.903367 1.564898 -0.000000 4 1 0 -1.066708 1.087051 0.000000 5 1 0 0.799115 -0.981279 0.880938 6 8 0 -1.052469 -1.428595 0.000000 7 1 0 0.799115 -0.981279 -0.880938 --------------------------------------------------------------------- Rotational constants (GHZ): 43.4981330 4.4384257 4.1304528 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 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 **** 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 107.0887657715 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= 1.61D-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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -228.531192372 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0035 ********************************************************************** 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 -- -18.95524 -18.81612 -10.07780 -10.01412 -0.87840 Alpha occ. eigenvalues -- -0.72397 -0.48889 -0.38716 -0.28348 -0.25711 Alpha occ. eigenvalues -- -0.25069 -0.18996 -0.15892 -0.09573 -0.00163 Alpha occ. eigenvalues -- 0.00326 Alpha virt. eigenvalues -- 0.13587 0.15434 0.16324 0.18765 0.19122 Alpha virt. eigenvalues -- 0.21265 0.22417 0.23339 0.27458 0.31171 Alpha virt. eigenvalues -- 0.34960 0.35085 0.36554 0.37745 0.38891 Alpha virt. eigenvalues -- 0.39403 0.41631 0.42172 0.46178 0.46746 Alpha virt. eigenvalues -- 0.49946 0.54799 0.58883 0.64296 0.65456 Alpha virt. eigenvalues -- 0.69613 0.70131 0.77070 0.79529 0.79568 Alpha virt. eigenvalues -- 0.81371 0.82227 0.83011 0.94874 0.97492 Alpha virt. eigenvalues -- 1.06583 1.13819 1.15261 1.20284 1.20748 Alpha virt. eigenvalues -- 1.22914 1.27181 1.27994 1.28074 1.37069 Alpha virt. eigenvalues -- 1.38375 1.40250 1.46022 1.55458 1.62077 Alpha virt. eigenvalues -- 1.68564 1.69398 1.77353 1.79189 1.79919 Alpha virt. eigenvalues -- 1.81204 1.94389 2.00923 2.03041 2.12751 Alpha virt. eigenvalues -- 2.14677 2.19537 2.20586 2.41111 2.43166 Alpha virt. eigenvalues -- 2.50172 2.55504 2.60740 2.66524 2.70746 Alpha virt. eigenvalues -- 2.81800 2.87638 2.88283 3.02290 3.03749 Alpha virt. eigenvalues -- 3.21786 3.37732 3.46703 3.48229 3.52983 Alpha virt. eigenvalues -- 3.57183 3.59162 3.68220 3.69510 3.76604 Alpha virt. eigenvalues -- 3.88777 4.09792 4.13593 4.28142 4.48439 Alpha virt. eigenvalues -- 5.18929 5.29591 5.31212 5.37896 6.02682 Alpha virt. eigenvalues -- 6.16607 6.95260 6.99510 7.10507 7.10928 Alpha virt. eigenvalues -- 7.17733 7.31641 7.35381 7.36755 7.40059 Alpha virt. eigenvalues -- 7.51714 24.10087 24.21884 50.11175 50.20213 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.95524 -18.81612 -10.07780 -10.01412 -0.87840 1 1 C 1S 0.00000 0.00002 0.00099 0.56311 -0.00848 2 2S 0.00000 -0.00010 0.00075 0.46314 -0.01309 3 2PX 0.00005 -0.00010 -0.00013 -0.00007 0.00057 4 2PY 0.00009 -0.00008 0.00048 0.00020 0.00739 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00024 0.00044 0.00110 0.01963 0.03316 7 3PX -0.00007 -0.00074 0.00050 -0.00034 0.00167 8 3PY -0.00037 -0.00036 -0.00085 -0.00057 0.01604 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00276 0.00910 -0.00221 -0.00824 0.03397 11 4PX -0.00256 -0.00392 0.00070 0.00072 0.01576 12 4PY -0.00205 0.00054 -0.00252 -0.00242 0.01844 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00501 -0.00871 0.00280 -0.00054 -0.03159 15 5PX 0.00039 0.00186 -0.00154 -0.00131 -0.00318 16 5PY 0.00125 -0.00152 0.00007 0.00020 -0.00955 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00008 0.00009 -0.00011 -0.00029 -0.00146 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 -0.00007 -0.00001 -0.00011 0.00025 -0.00109 22 6D-2 0.00010 0.00003 0.00003 0.00034 0.00057 23 7D 0 -0.00004 -0.00065 0.00157 0.00116 0.00009 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 0.00092 0.00004 0.00154 0.00104 -0.00627 27 7D-2 -0.00104 0.00026 -0.00015 -0.00015 0.00405 28 2 C 1S 0.00000 0.00000 0.56295 -0.00100 -0.06304 29 2S -0.00001 -0.00001 0.46323 -0.00091 -0.09568 30 2PX 0.00021 -0.00004 0.00022 0.00004 0.06616 31 2PY 0.00017 -0.00014 0.00052 -0.00048 0.06010 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00079 0.00018 0.02043 0.00085 0.24835 34 3PX -0.00011 0.00031 0.00275 0.00011 0.07763 35 3PY 0.00007 0.00073 0.00309 0.00095 0.06887 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00921 -0.00160 0.00468 0.00577 0.01356 38 4PX 0.00536 0.00197 0.00358 0.00103 -0.01581 39 4PY 0.00132 0.00327 0.00249 0.00021 0.01089 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00665 0.00660 -0.00329 -0.00212 0.04812 42 5PX -0.00093 -0.00031 0.00237 0.00088 0.00768 43 5PY 0.00105 -0.00157 0.00123 0.00165 -0.00584 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00018 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-0.00000 0.00024 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 126 4PZ 0.00079 Gross orbital populations: 1 1 1 C 1S 1.10345 2 2S 0.88535 3 2PX 0.21289 4 2PY 0.20403 5 2PZ 0.20793 6 3S 0.76103 7 3PX 0.46834 8 3PY 0.47393 9 3PZ 0.47776 10 4S 0.29773 11 4PX 0.16065 12 4PY 0.17961 13 4PZ 0.26075 14 5S 0.19542 15 5PX 0.01854 16 5PY 0.05356 17 5PZ 0.02991 18 6D 0 0.00347 19 6D+1 0.00944 20 6D-1 0.00110 21 6D+2 0.00982 22 6D-2 0.00518 23 7D 0 0.00583 24 7D+1 0.06513 25 7D-1 0.01488 26 7D+2 0.06563 27 7D-2 0.02518 28 2 C 1S 1.10385 29 2S 0.88463 30 2PX 0.23540 31 2PY 0.24843 32 2PZ 0.12303 33 3S 0.82298 34 3PX 0.48071 35 3PY 0.52719 36 3PZ 0.29961 37 4S 0.33818 38 4PX 0.11327 39 4PY 0.16017 40 4PZ 0.20057 41 5S -0.08691 42 5PX 0.04065 43 5PY -0.00904 44 5PZ 0.01492 45 6D 0 0.00258 46 6D+1 0.00261 47 6D-1 0.00354 48 6D+2 0.01351 49 6D-2 0.00999 50 7D 0 0.00103 51 7D+1 0.00970 52 7D-1 0.02824 53 7D+2 0.08688 54 7D-2 0.02125 55 3 O 1S 1.08394 56 2S 0.90913 57 2PX 0.34614 58 2PY 0.35176 59 2PZ 0.27246 60 3S 1.01332 61 3PX 0.71061 62 3PY 0.72010 63 3PZ 0.58086 64 4S 0.86768 65 4PX 0.45017 66 4PY 0.49529 67 4PZ 0.49464 68 5S 0.01955 69 5PX 0.03204 70 5PY 0.03317 71 5PZ 0.03902 72 6D 0 0.00046 73 6D+1 0.00036 74 6D-1 0.00029 75 6D+2 0.00056 76 6D-2 0.00144 77 7D 0 0.00160 78 7D+1 0.00663 79 7D-1 0.00518 80 7D+2 0.00786 81 7D-2 0.00524 82 4 H 1S 0.27611 83 2S 0.51457 84 3S 0.13856 85 4PX 0.01648 86 4PY 0.00412 87 4PZ 0.00251 88 5 H 1S 0.27410 89 2S 0.51752 90 3S 0.15853 91 4PX 0.00760 92 4PY 0.00402 93 4PZ 0.00981 94 6 O 1S 1.08396 95 2S 0.90920 96 2PX 0.27938 97 2PY 0.33146 98 2PZ 0.35445 99 3S 0.99470 100 3PX 0.60447 101 3PY 0.68286 102 3PZ 0.72266 103 4S 0.90692 104 4PX 0.41394 105 4PY 0.56623 106 4PZ 0.60126 107 5S 0.03899 108 5PX 0.05095 109 5PY 0.07980 110 5PZ 0.13729 111 6D 0 0.00033 112 6D+1 0.00023 113 6D-1 0.00008 114 6D+2 0.00050 115 6D-2 0.00080 116 7D 0 0.00226 117 7D+1 0.00460 118 7D-1 0.00135 119 7D+2 0.00607 120 7D-2 0.00670 121 7 H 1S 0.27410 122 2S 0.51752 123 3S 0.15853 124 4PX 0.00760 125 4PY 0.00402 126 4PZ 0.00981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449952 -0.575354 -0.000886 -0.022585 0.504608 0.336202 2 C -0.575354 5.977579 0.313247 0.374220 -0.152198 -0.108329 3 O -0.000886 0.313247 8.244277 -0.108118 -0.001028 0.003066 4 H -0.022585 0.374220 -0.108118 0.687320 0.007350 0.006808 5 H 0.504608 -0.152198 -0.001028 0.007350 0.847013 -0.104542 6 O 0.336202 -0.108329 0.003066 0.006808 -0.104542 8.752781 7 H 0.504608 -0.152198 -0.001028 0.007350 -0.129617 -0.104542 7 1 C 0.504608 2 C -0.152198 3 O -0.001028 4 H 0.007350 5 H -0.129617 6 O -0.104542 7 H 0.847013 Mulliken charges: 1 1 C -0.196545 2 C 0.323034 3 O -0.449529 4 H 0.047656 5 H 0.028414 6 O -0.781443 7 H 0.028414 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139718 2 C 0.370690 3 O -0.449529 6 O -0.781443 Electronic spatial extent (au): = 311.2465 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8341 Y= 2.9276 Z= 0.0000 Tot= 3.4547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6064 YY= -41.6244 ZZ= -26.8253 XY= -9.9837 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9210 YY= -6.9390 ZZ= 7.8600 XY= -9.9837 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0894 YYY= 10.0286 ZZZ= 0.0000 XYY= 4.5439 XXY= 6.7803 XXZ= -0.0000 XZZ= 1.1459 YZZ= 3.4170 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.5420 YYYY= -311.2806 ZZZZ= -40.5660 XXXY= -57.7615 XXXZ= -0.0000 YYYX= -73.3248 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -81.9162 XXZZ= -30.0652 YYZZ= -51.7317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.5094 N-N= 1.070887657715D+02 E-N=-7.587616700147D+02 KE= 2.277350028409D+02 Symmetry A' KE= 2.177801995870D+02 Symmetry A" KE= 9.954803253846D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.955240 29.129186 2 O -18.816116 29.133080 3 O -10.077799 15.956939 4 O -10.014119 15.961128 5 O -0.878395 2.725616 6 O -0.723973 2.473435 7 O -0.488890 1.880685 8 O -0.387163 1.438079 9 O -0.283480 2.246808 10 O -0.257106 1.267431 11 O -0.250692 1.539906 12 O -0.189961 1.676247 13 O -0.158916 2.150168 14 O -0.095731 2.139115 15 O -0.001630 2.115956 16 O 0.003261 2.033724 17 V 0.135872 1.571147 18 V 0.154335 0.240154 19 V 0.163239 0.237804 20 V 0.187649 0.244367 21 V 0.191217 0.225868 22 V 0.212651 0.241481 23 V 0.224166 0.303968 24 V 0.233394 0.303098 25 V 0.274576 0.299741 26 V 0.311712 0.594771 27 V 0.349599 0.781280 28 V 0.350846 1.009965 29 V 0.365537 0.554392 30 V 0.377449 0.722192 31 V 0.388912 0.724891 32 V 0.394026 0.843103 33 V 0.416306 0.616476 34 V 0.421721 1.009573 35 V 0.461779 0.991039 36 V 0.467455 0.998375 37 V 0.499461 1.826915 38 V 0.547995 1.396204 39 V 0.588830 1.676531 40 V 0.642955 1.255935 41 V 0.654562 1.191615 42 V 0.696129 1.399665 43 V 0.701306 1.392001 44 V 0.770698 1.722339 45 V 0.795292 1.348099 46 V 0.795681 2.475457 47 V 0.813712 1.509380 48 V 0.822266 1.869837 49 V 0.830114 1.674385 50 V 0.948741 2.595553 51 V 0.974919 1.506021 52 V 1.065834 1.865538 53 V 1.138194 1.780606 54 V 1.152608 1.911284 55 V 1.202836 1.807820 56 V 1.207477 2.403687 57 V 1.229137 2.006432 58 V 1.271811 2.076227 59 V 1.279939 2.229761 60 V 1.280736 2.172829 61 V 1.370690 2.451134 62 V 1.383752 2.651553 63 V 1.402505 2.539973 64 V 1.460224 2.562975 65 V 1.554578 2.664674 66 V 1.620765 3.043498 67 V 1.685644 3.752808 68 V 1.693982 2.282187 69 V 1.773531 2.260672 70 V 1.791889 2.370836 71 V 1.799189 3.665395 72 V 1.812041 3.229915 73 V 1.943887 2.697546 74 V 2.009233 2.894643 75 V 2.030415 2.602099 76 V 2.127507 3.127115 77 V 2.146766 2.992197 78 V 2.195371 3.063562 79 V 2.205862 3.117410 80 V 2.411106 3.973566 81 V 2.431662 3.724851 82 V 2.501724 3.585599 83 V 2.555036 3.504663 84 V 2.607400 3.751228 85 V 2.665238 3.770671 86 V 2.707461 4.043033 87 V 2.818005 4.079240 88 V 2.876375 4.323341 89 V 2.882829 4.653466 90 V 3.022904 4.545037 91 V 3.037493 5.346063 92 V 3.217857 6.026528 93 V 3.377317 5.686061 94 V 3.467029 5.111917 95 V 3.482290 6.237162 96 V 3.529829 5.339882 97 V 3.571825 5.270455 98 V 3.591616 6.088627 99 V 3.682204 5.342674 100 V 3.695099 5.274679 101 V 3.766043 6.017272 102 V 3.887770 6.173692 103 V 4.097920 7.021586 104 V 4.135929 6.588268 105 V 4.281421 6.077276 106 V 4.484388 7.090374 107 V 5.189294 11.782654 108 V 5.295909 11.782749 109 V 5.312125 11.815440 110 V 5.378961 11.829820 111 V 6.026822 12.033557 112 V 6.166069 12.242411 113 V 6.952598 10.189558 114 V 6.995101 10.235079 115 V 7.105072 10.216394 116 V 7.109276 10.212690 117 V 7.177330 10.413707 118 V 7.316414 10.504174 119 V 7.353807 10.454241 120 V 7.367551 10.643254 121 V 7.400588 10.549349 122 V 7.517144 10.664941 123 V 24.100866 60.332193 124 V 24.218842 60.431906 125 V 50.111748 123.700620 126 V 50.202127 123.718097 Total kinetic energy from orbitals= 2.277350028409D+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) glycolate Storage needed: 48252 in NPA, 63958 in NBO (********** available) GSVD: LWork= 7172 too small for GESVD, short by 9660 words or 9660 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -9.89671 2 C 1 S Val( 2S) 0.99419 -0.03011 3 C 1 S Ryd( 4S) 0.01353 0.98573 4 C 1 S Ryd( 3S) 0.00097 0.86973 5 C 1 S Ryd( 5S) 0.00001 23.41906 6 C 1 px Val( 2p) 0.94099 0.13296 7 C 1 px Ryd( 4p) 0.00803 1.22212 8 C 1 px Ryd( 3p) 0.00073 0.71936 9 C 1 px Ryd( 5p) 0.00008 2.81127 10 C 1 py Val( 2p) 0.98024 0.11709 11 C 1 py Ryd( 4p) 0.00412 1.21163 12 C 1 py Ryd( 3p) 0.00141 0.54158 13 C 1 py Ryd( 5p) 0.00004 2.49471 14 C 1 pz Val( 2p) 1.12773 0.10912 15 C 1 pz Ryd( 4p) 0.00091 1.14713 16 C 1 pz Ryd( 3p) 0.00078 0.66387 17 C 1 pz Ryd( 5p) 0.00006 2.65932 18 C 1 dxy Ryd( 3d) 0.00086 2.07527 19 C 1 dxy Ryd( 4d) 0.00033 3.28869 20 C 1 dxz Ryd( 3d) 0.00275 2.00150 21 C 1 dxz Ryd( 4d) 0.00012 3.16465 22 C 1 dyz Ryd( 3d) 0.00114 1.67963 23 C 1 dyz Ryd( 4d) 0.00040 2.89930 24 C 1 dx2y2 Ryd( 3d) 0.00341 2.20085 25 C 1 dx2y2 Ryd( 4d) 0.00013 3.32353 26 C 1 dz2 Ryd( 3d) 0.00049 1.99918 27 C 1 dz2 Ryd( 4d) 0.00030 3.21974 28 C 2 S Cor( 1S) 1.99949 -9.96131 29 C 2 S Val( 2S) 1.00078 -0.05386 30 C 2 S Ryd( 3S) 0.01266 0.76672 31 C 2 S Ryd( 4S) 0.00213 1.08588 32 C 2 S Ryd( 5S) 0.00002 22.60050 33 C 2 px Val( 2p) 0.93740 0.13887 34 C 2 px Ryd( 4p) 0.00824 1.30148 35 C 2 px Ryd( 3p) 0.00055 0.71893 36 C 2 px Ryd( 5p) 0.00014 2.56251 37 C 2 py Val( 2p) 0.93874 0.14329 38 C 2 py Ryd( 4p) 0.00814 1.23189 39 C 2 py Ryd( 3p) 0.00055 0.53992 40 C 2 py Ryd( 5p) 0.00006 2.57225 41 C 2 pz Val( 2p) 0.63457 0.05623 42 C 2 pz Ryd( 4p) 0.00092 0.88400 43 C 2 pz Ryd( 3p) 0.00081 0.49410 44 C 2 pz Ryd( 5p) 0.00007 2.48477 45 C 2 dxy Ryd( 4d) 0.00120 3.44594 46 C 2 dxy Ryd( 3d) 0.00005 3.00065 47 C 2 dxz Ryd( 4d) 0.00045 2.95237 48 C 2 dxz Ryd( 3d) 0.00016 2.31321 49 C 2 dyz Ryd( 4d) 0.00091 2.86905 50 C 2 dyz Ryd( 3d) 0.00014 2.30942 51 C 2 dx2y2 Ryd( 4d) 0.00188 3.39163 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.01708 53 C 2 dz2 Ryd( 4d) 0.00025 3.08751 54 C 2 dz2 Ryd( 3d) 0.00003 2.65387 55 O 3 S Cor( 1S) 1.99975 -18.70092 56 O 3 S Val( 2S) 1.70688 -0.73872 57 O 3 S Ryd( 4S) 0.00121 1.80372 58 O 3 S Ryd( 3S) 0.00066 1.05729 59 O 3 S Ryd( 5S) 0.00000 49.60317 60 O 3 px Val( 2p) 1.72326 -0.13319 61 O 3 px Ryd( 3p) 0.00327 0.73543 62 O 3 px Ryd( 4p) 0.00021 1.13513 63 O 3 px Ryd( 5p) 0.00006 5.40777 64 O 3 py Val( 2p) 1.75619 -0.12916 65 O 3 py Ryd( 3p) 0.00593 0.73978 66 O 3 py Ryd( 4p) 0.00020 1.30318 67 O 3 py Ryd( 5p) 0.00004 5.35006 68 O 3 pz Val( 2p) 1.42525 -0.09922 69 O 3 pz Ryd( 3p) 0.00055 0.60749 70 O 3 pz Ryd( 4p) 0.00002 1.19596 71 O 3 pz Ryd( 5p) 0.00001 4.99202 72 O 3 dxy Ryd( 3d) 0.00658 2.20434 73 O 3 dxy Ryd( 4d) 0.00001 7.16962 74 O 3 dxz Ryd( 3d) 0.00295 1.70886 75 O 3 dxz Ryd( 4d) 0.00001 6.95664 76 O 3 dyz Ryd( 3d) 0.00201 1.67910 77 O 3 dyz Ryd( 4d) 0.00001 6.94316 78 O 3 dx2y2 Ryd( 3d) 0.00453 1.90609 79 O 3 dx2y2 Ryd( 4d) 0.00011 7.11006 80 O 3 dz2 Ryd( 3d) 0.00200 1.85444 81 O 3 dz2 Ryd( 4d) 0.00001 7.00020 82 H 4 S Val( 1S) 0.92370 0.13478 83 H 4 S Ryd( 2S) 0.00794 0.55136 84 H 4 S Ryd( 3S) 0.00013 2.47109 85 H 4 px Ryd( 2p) 0.00069 2.87487 86 H 4 py Ryd( 2p) 0.00020 2.35004 87 H 4 pz Ryd( 2p) 0.00006 1.86638 88 H 5 S Val( 1S) 0.90369 0.16031 89 H 5 S Ryd( 2S) 0.00626 0.60072 90 H 5 S Ryd( 3S) 0.00021 2.44617 91 H 5 px Ryd( 2p) 0.00016 2.57279 92 H 5 py Ryd( 2p) 0.00020 2.25326 93 H 5 pz Ryd( 2p) 0.00021 2.65793 94 O 6 S Cor( 1S) 1.99983 -18.59923 95 O 6 S Val( 2S) 1.74252 -0.61311 96 O 6 S Ryd( 3S) 0.00189 1.08370 97 O 6 S Ryd( 4S) 0.00027 1.75798 98 O 6 S Ryd( 5S) 0.00000 49.94492 99 O 6 px Val( 2p) 1.54638 -0.00396 100 O 6 px Ryd( 3p) 0.00422 0.70619 101 O 6 px Ryd( 4p) 0.00024 1.48923 102 O 6 px Ryd( 5p) 0.00006 5.10401 103 O 6 py Val( 2p) 1.78358 0.00175 104 O 6 py Ryd( 3p) 0.00388 0.61084 105 O 6 py Ryd( 4p) 0.00038 1.65661 106 O 6 py Ryd( 5p) 0.00002 5.07929 107 O 6 pz Val( 2p) 1.87137 0.00769 108 O 6 pz Ryd( 3p) 0.00472 0.51317 109 O 6 pz Ryd( 4p) 0.00013 1.57985 110 O 6 pz Ryd( 5p) 0.00001 5.04196 111 O 6 dxy Ryd( 3d) 0.00367 2.21019 112 O 6 dxy Ryd( 4d) 0.00002 7.27456 113 O 6 dxz Ryd( 3d) 0.00189 1.99749 114 O 6 dxz Ryd( 4d) 0.00004 7.20245 115 O 6 dyz Ryd( 3d) 0.00098 1.88847 116 O 6 dyz Ryd( 4d) 0.00002 7.10343 117 O 6 dx2y2 Ryd( 3d) 0.00320 2.13754 118 O 6 dx2y2 Ryd( 4d) 0.00004 7.27277 119 O 6 dz2 Ryd( 3d) 0.00133 1.98938 120 O 6 dz2 Ryd( 4d) 0.00000 7.14149 121 H 7 S Val( 1S) 0.90369 0.16031 122 H 7 S Ryd( 2S) 0.00626 0.60072 123 H 7 S Ryd( 3S) 0.00021 2.44617 124 H 7 px Ryd( 2p) 0.00016 2.57279 125 H 7 py Ryd( 2p) 0.00020 2.25326 126 H 7 pz Ryd( 2p) 0.00021 2.65793 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.08308 1.99935 4.04315 0.04058 6.08308 C 2 0.44961 1.99949 3.51150 0.03940 5.55039 O 3 -0.64168 1.99975 6.61158 0.03035 8.64168 H 4 0.06728 0.00000 0.92370 0.00902 0.93272 H 5 0.08927 0.00000 0.90369 0.00704 0.91073 O 6 -0.97067 1.99983 6.94384 0.02699 8.97067 H 7 0.08927 0.00000 0.90369 0.00704 0.91073 ======================================================================= * Total * -1.00000 7.99843 23.84114 0.16043 32.00000 Natural Population -------------------------------------------------------- Core 7.99843 ( 99.9804% of 8) Valence 23.84114 ( 99.3381% of 24) Natural Minimal Basis 31.83957 ( 99.4987% of 32) Natural Rydberg Basis 0.16043 ( 0.5013% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.05)4S( 0.01)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.00)2p( 2.51)3S( 0.01)4p( 0.02) O 3 [core]2S( 1.71)2p( 4.90)3p( 0.01)3d( 0.02) H 4 1S( 0.92)2S( 0.01) H 5 1S( 0.90)2S( 0.01) O 6 [core]2S( 1.74)2p( 5.20)3p( 0.01)3d( 0.01) H 7 1S( 0.90)2S( 0.01) 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 30.17521 1.82479 4 10 0 2 4 3 0.09 2(2) 1.90 30.17521 1.82479 4 10 0 2 4 3 0.09 3(1) 1.80 31.47762 0.52238 4 7 0 5 0 1 0.18 4(2) 1.80 31.47762 0.52238 4 7 0 5 0 1 0.18 5(1) 1.70 31.47762 0.52238 4 7 0 5 0 1 0.18 6(2) 1.70 31.47762 0.52238 4 7 0 5 0 1 0.18 7(1) 1.60 31.47762 0.52238 4 7 0 5 0 1 0.18 8(2) 1.60 31.47762 0.52238 4 7 0 5 0 1 0.18 9(1) 1.50 31.47762 0.52238 4 7 0 5 0 1 0.18 10(2) 1.50 31.47762 0.52238 4 7 0 5 0 1 0.18 11(1) 1.80 31.47762 0.52238 4 7 0 5 0 1 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99843 ( 99.980% of 8) Valence Lewis 23.47919 ( 97.830% of 24) ================== ============================ Total Lewis 31.47762 ( 98.368% of 32) ----------------------------------------------------- Valence non-Lewis 0.43231 ( 1.351% of 32) Rydberg non-Lewis 0.09007 ( 0.281% of 32) ================== ============================ Total non-Lewis 0.52238 ( 1.632% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98825) BD ( 1) C 1 - C 2 ( 48.62%) 0.6973* C 1 s( 26.00%)p 2.84( 73.85%)d 0.01( 0.15%) 0.0002 0.5099 -0.0002 0.0013 -0.0000 -0.1093 -0.0037 -0.0090 -0.0004 0.8523 -0.0055 -0.0094 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0004 -0.0047 0.0000 0.0000 0.0000 -0.0000 -0.0372 0.0026 -0.0046 -0.0079 ( 51.38%) 0.7168* C 2 s( 39.06%)p 1.56( 60.91%)d 0.00( 0.03%) 0.0002 0.6248 0.0136 0.0021 0.0013 0.1129 -0.0125 0.0036 0.0003 -0.7721 0.0051 0.0094 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0030 -0.0036 0.0018 2. (1.95643) BD ( 1) C 1 - H 5 ( 56.24%) 0.7500* C 1 s( 21.68%)p 3.61( 78.16%)d 0.01( 0.16%) -0.0001 0.4642 0.0357 -0.0009 0.0005 0.4862 0.0165 0.0023 0.0013 -0.2146 0.0095 0.0011 0.0016 0.7060 0.0154 -0.0068 0.0007 -0.0097 0.0011 0.0298 0.0006 0.0129 -0.0124 0.0105 0.0002 0.0112 0.0049 ( 43.76%) 0.6615* H 5 s( 99.98%)p 0.00( 0.02%) 0.9998 0.0173 0.0011 -0.0093 0.0016 -0.0104 3. (1.99542) BD ( 1) C 1 - O 6 ( 38.29%) 0.6188* C 1 s( 31.37%)p 2.19( 68.55%)d 0.00( 0.09%) 0.0000 -0.5533 0.0867 0.0071 0.0013 0.7099 -0.0492 0.0065 -0.0014 0.4212 -0.0402 0.0060 0.0009 0.0000 0.0000 -0.0000 0.0000 -0.0149 -0.0140 0.0000 0.0000 0.0000 -0.0000 -0.0124 -0.0084 0.0108 0.0109 ( 61.71%) 0.7855* O 6 s( 32.33%)p 2.08( 67.30%)d 0.01( 0.36%) -0.0000 -0.5677 0.0330 0.0008 0.0001 -0.7288 0.0401 0.0039 0.0004 -0.3738 0.0216 0.0057 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0447 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0263 -0.0019 0.0308 0.0014 4. (1.95643) BD ( 1) C 1 - H 7 ( 56.24%) 0.7500* C 1 s( 21.68%)p 3.61( 78.16%)d 0.01( 0.16%) -0.0001 0.4642 0.0357 -0.0009 0.0005 0.4862 0.0165 0.0023 0.0013 -0.2146 0.0095 0.0011 0.0016 -0.7060 -0.0154 0.0068 -0.0007 -0.0097 0.0011 -0.0298 -0.0006 -0.0129 0.0124 0.0105 0.0002 0.0112 0.0049 ( 43.76%) 0.6615* H 7 s( 99.98%)p 0.00( 0.02%) 0.9998 0.0173 0.0011 -0.0093 0.0016 0.0104 5. (1.99819) BD ( 1) C 2 - O 3 ( 33.59%) 0.5796* C 2 s( 32.51%)p 2.07( 67.36%)d 0.00( 0.13%) 0.0000 0.5622 -0.0952 -0.0015 -0.0021 0.6107 0.0530 -0.0036 -0.0009 0.5419 0.0638 0.0022 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0040 0.0002 -0.0146 0.0055 ( 66.41%) 0.8149* O 3 s( 42.25%)p 1.35( 57.24%)d 0.01( 0.51%) 0.0000 0.6496 -0.0217 0.0062 -0.0000 -0.5629 0.0163 -0.0006 0.0012 -0.5050 0.0118 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 0.0632 0.0026 0.0000 0.0000 0.0000 0.0000 0.0062 0.0004 -0.0331 -0.0017 6. (1.99638) BD ( 2) C 2 - O 3 ( 29.39%) 0.5422* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9980 -0.0379 0.0272 0.0098 0.0000 0.0000 0.0265 -0.0020 0.0310 0.0085 0.0000 0.0000 0.0000 0.0000 ( 70.61%) 0.8403* O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 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 0.9982 -0.0125 0.0022 -0.0022 0.0000 0.0000 -0.0445 0.0002 -0.0368 -0.0008 0.0000 0.0000 0.0000 0.0000 7. (1.98698) BD ( 1) C 2 - H 4 ( 55.72%) 0.7465* C 2 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) -0.0001 0.5391 0.0356 -0.0120 -0.0001 -0.7763 0.0141 0.0082 0.0039 0.3228 -0.0129 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0028 -0.0078 -0.0011 ( 44.28%) 0.6654* H 4 s( 99.93%)p 0.00( 0.07%) 0.9995 0.0182 0.0007 0.0263 -0.0053 0.0000 8. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 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. (1.99949) CR ( 1) C 2 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 0.0002 -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. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0002 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. (1.99983) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 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. (1.98423) LP ( 1) O 3 s( 57.72%)p 0.73( 42.19%)d 0.00( 0.08%) -0.0004 0.7597 0.0121 -0.0041 0.0000 0.4722 -0.0048 -0.0028 0.0034 0.4460 -0.0012 -0.0035 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0001 0.0161 0.0007 13. (1.88753) LP ( 2) O 3 s( 0.02%)p99.99( 99.74%)d10.20( 0.24%) 0.0001 0.0127 0.0067 0.0051 -0.0001 0.6747 0.0124 0.0048 0.0011 -0.7360 -0.0190 0.0021 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0050 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0482 0.0027 0.0003 -0.0002 14. (1.98612) LP ( 1) O 6 s( 67.51%)p 0.48( 32.47%)d 0.00( 0.03%) -0.0003 0.8215 0.0141 0.0007 0.0000 -0.4770 0.0200 0.0047 -0.0027 -0.3108 0.0105 0.0037 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0005 0.0081 0.0004 15. (1.87519) LP ( 2) O 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 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 0.9990 0.0216 0.0074 0.0007 0.0000 0.0000 0.0317 -0.0007 0.0226 -0.0013 0.0000 0.0000 0.0000 0.0000 16. (1.86802) LP ( 3) O 6 s( 0.24%)p99.99( 99.60%)d 0.68( 0.16%) 0.0001 0.0484 0.0001 -0.0060 -0.0000 -0.4853 -0.0129 -0.0078 0.0004 0.8718 0.0119 -0.0050 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0344 0.0013 0.0014 -0.0006 17. (0.00985) RY*( 1) C 1 s( 32.14%)p 2.08( 66.93%)d 0.03( 0.93%) 0.0000 0.0496 0.5639 0.0236 -0.0209 -0.0748 -0.6886 0.0610 0.0471 -0.0464 -0.4228 0.0483 0.0209 0.0000 0.0000 -0.0000 0.0000 0.0675 -0.0030 0.0000 0.0000 0.0000 -0.0000 -0.0588 -0.0094 -0.0336 0.0066 18. (0.00669) RY*( 2) C 1 s( 27.37%)p 1.37( 37.57%)d 1.28( 35.05%) -0.0000 -0.0040 0.5151 -0.0912 -0.0073 -0.0511 0.2041 0.2626 0.0323 0.0306 0.3490 0.3718 0.0228 0.0000 0.0000 0.0000 -0.0000 -0.1387 -0.0927 -0.0000 -0.0000 -0.0000 0.0000 0.5482 0.0060 -0.0575 0.1373 19. (0.00355) RY*( 3) C 1 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) -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 -0.0418 -0.1417 -0.4641 0.0445 -0.0000 -0.0000 0.6457 0.1677 0.5308 -0.1841 0.0000 0.0000 -0.0000 0.0000 20. (0.00246) RY*( 4) C 1 s( 38.43%)p 1.01( 38.81%)d 0.59( 22.75%) 0.0000 -0.0123 0.4520 -0.4240 0.0112 -0.0269 0.4804 -0.0286 0.1139 -0.0135 -0.1322 -0.3537 0.0062 0.0000 -0.0000 -0.0000 0.0000 0.2744 -0.1909 0.0000 0.0000 0.0000 -0.0000 -0.3231 -0.0653 -0.0790 0.0306 21. (0.00112) RY*( 5) C 1 s( 50.85%)p 0.51( 25.92%)d 0.46( 23.23%) 0.0000 -0.0101 0.3964 0.5926 0.0029 -0.0375 0.1406 -0.3312 0.0580 -0.0115 0.2162 -0.2791 0.0124 0.0000 -0.0000 -0.0000 0.0000 -0.3836 0.0897 0.0000 0.0000 0.0000 -0.0000 -0.1875 0.1493 0.1393 -0.0166 22. (0.00040) RY*( 6) C 1 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) -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 -0.0198 0.7850 -0.3182 0.3513 -0.0000 -0.0000 -0.0363 0.2184 -0.2125 -0.2539 0.0000 0.0000 -0.0000 0.0000 23. (0.00027) RY*( 7) C 1 s( 6.53%)p13.71( 89.51%)d 0.61( 3.96%) -0.0000 0.0056 0.0010 0.2516 0.0438 -0.0116 0.4312 -0.1775 -0.0863 0.0007 -0.7039 0.3955 0.1346 0.0000 0.0000 -0.0000 0.0000 -0.0355 -0.0752 0.0000 0.0000 0.0000 -0.0000 0.1417 0.0042 0.1076 -0.0320 24. (0.00008) RY*( 8) C 1 s( 7.75%)p 4.34( 33.63%)d 7.56( 58.62%) 25. (0.00002) RY*( 9) C 1 s( 1.37%)p30.84( 42.13%)d41.35( 56.50%) 26. (0.00000) RY*(10) C 1 s( 2.17%)p42.18( 91.50%)d 2.92( 6.33%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 63.77%)d 0.57( 36.23%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 29. (0.00000) RY*(13) C 1 s( 98.09%)p 0.02( 1.53%)d 0.00( 0.38%) 30. (0.00000) RY*(14) C 1 s( 1.92%)p 3.35( 6.45%)d47.62( 91.62%) 31. (0.00001) RY*(15) C 1 s( 9.42%)p 6.57( 61.93%)d 3.04( 28.65%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 6.77%)d13.76( 93.23%) 33. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 14.21%)d 6.04( 85.79%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 7.47%)d12.40( 92.53%) 35. (0.00000) RY*(19) C 1 s( 2.21%)p35.52( 78.50%)d 8.73( 19.29%) 36. (0.00000) RY*(20) C 1 s( 1.12%)p12.42( 13.90%)d75.93( 84.98%) 37. (0.00000) RY*(21) C 1 s( 17.51%)p 0.50( 8.82%)d 4.21( 73.67%) 38. (0.00000) RY*(22) C 1 s( 2.39%)p 1.63( 3.90%)d39.18( 93.71%) 39. (0.01553) RY*( 1) C 2 s( 30.08%)p 2.32( 69.78%)d 0.00( 0.15%) 0.0000 0.0519 0.5388 0.0857 -0.0210 0.0878 -0.5912 0.0346 -0.0469 0.0701 -0.5744 -0.0485 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 0.0001 0.0223 -0.0064 40. (0.00343) RY*( 2) C 2 s( 43.35%)p 0.40( 17.47%)d 0.90( 39.18%) -0.0000 -0.0010 0.5146 -0.4107 -0.0025 0.0500 0.3604 -0.0089 -0.0741 -0.0042 0.0772 -0.1729 0.0293 0.0000 0.0000 0.0000 0.0000 -0.1590 0.0595 0.0000 0.0000 0.0000 0.0000 0.5998 -0.0541 0.0044 0.0163 41. (0.00214) RY*( 3) C 2 s( 64.52%)p 0.38( 24.28%)d 0.17( 11.19%) 0.0000 -0.0014 0.1939 0.7794 0.0117 0.0071 0.0905 0.3828 -0.0875 0.0036 0.2278 0.1677 0.0197 0.0000 0.0000 0.0000 0.0000 -0.1242 -0.0002 0.0000 0.0000 0.0000 0.0000 0.2862 -0.0524 0.1050 0.0291 42. (0.00124) RY*( 4) C 2 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 -0.0653 0.5935 0.0395 0.0000 0.0000 0.0367 -0.2825 0.6788 0.3131 0.0000 0.0000 0.0000 0.0000 43. (0.00100) RY*( 5) C 2 s( 10.83%)p 4.63( 50.13%)d 3.60( 39.04%) 0.0000 -0.0006 0.2779 -0.1718 0.0396 0.0285 0.4128 0.2821 -0.1316 0.0191 -0.1696 0.4507 -0.0300 -0.0000 -0.0000 -0.0000 -0.0000 -0.3038 -0.0831 -0.0000 -0.0000 -0.0000 -0.0000 -0.5287 0.0886 0.0512 -0.0350 44. (0.00040) RY*( 6) C 2 s( 0.00%)p 1.00( 51.85%)d 0.93( 48.15%) 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 -0.0271 -0.4416 -0.5241 0.2194 0.0000 0.0000 0.2808 0.3923 0.4520 0.2109 0.0000 0.0000 0.0000 0.0000 45. (0.00023) RY*( 7) C 2 s( 12.65%)p 6.79( 85.87%)d 0.12( 1.48%) 0.0000 -0.0045 0.2712 -0.2267 -0.0392 -0.0029 -0.4834 -0.0834 -0.0608 0.0182 0.6903 0.3680 -0.0452 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0834 0.0000 0.0000 0.0000 0.0000 -0.0812 0.0061 -0.0177 0.0275 46. (0.00021) RY*( 8) C 2 s( 17.17%)p 2.75( 47.18%)d 2.08( 35.65%) 0.0000 0.0016 0.3719 0.1401 0.1172 0.0039 0.1813 -0.0861 0.3206 0.0083 0.1660 -0.2709 -0.4771 -0.0000 -0.0000 -0.0000 -0.0000 0.3724 0.2134 -0.0000 -0.0000 -0.0000 -0.0000 -0.2686 0.2752 0.1562 0.0042 47. (0.00002) RY*( 9) C 2 s( 5.63%)p 8.95( 50.42%)d 7.80( 43.95%) 48. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 50.28%)d 0.99( 49.72%) 49. (0.00000) RY*(11) C 2 s( 97.23%)p 0.02( 1.49%)d 0.01( 1.28%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 51. (0.00000) RY*(13) C 2 s( 4.89%)p12.76( 62.38%)d 6.70( 32.73%) 52. (0.00000) RY*(14) C 2 s( 0.62%)p 7.03( 4.38%)d99.99( 94.99%) 53. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 33.54%)d 1.98( 66.46%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 55. (0.00000) RY*(17) C 2 s( 2.75%)p31.53( 86.74%)d 3.82( 10.51%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 3.25%)d29.79( 96.75%) 57. (0.00000) RY*(19) C 2 s( 3.32%)p24.51( 81.29%)d 4.64( 15.39%) 58. (0.00000) RY*(20) C 2 s( 2.73%)p 5.16( 14.06%)d30.52( 83.22%) 59. (0.00000) RY*(21) C 2 s( 3.42%)p 0.71( 2.42%)d27.51( 94.15%) 60. (0.00000) RY*(22) C 2 s( 0.05%)p64.07( 3.11%)d99.99( 96.84%) 61. (0.00776) RY*( 1) O 3 s( 3.50%)p27.15( 95.11%)d 0.39( 1.38%) -0.0000 0.0025 0.0646 0.1756 0.0028 -0.0186 0.5495 0.0558 -0.0095 0.0181 -0.8013 0.0568 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0364 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0413 0.1034 -0.0094 0.0024 62. (0.00076) RY*( 2) O 3 s( 41.37%)p 1.31( 54.02%)d 0.11( 4.62%) 0.0000 0.0018 0.2768 0.5806 -0.0053 -0.0010 -0.4898 0.2891 0.1490 -0.0042 -0.2199 -0.3814 0.0270 0.0000 0.0000 0.0000 0.0000 0.1024 -0.0062 0.0000 0.0000 0.0000 0.0000 0.1311 -0.1114 -0.0748 0.0214 63. (0.00042) RY*( 3) O 3 s( 0.00%)p 1.00( 84.37%)d 0.19( 15.63%) 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 -0.0070 0.9004 0.1534 0.0967 0.0000 0.0000 -0.1091 0.0565 -0.3622 0.1001 0.0000 0.0000 0.0000 0.0000 64. (0.00033) RY*( 4) O 3 s( 40.94%)p 1.14( 46.87%)d 0.30( 12.19%) -0.0000 0.0067 0.6277 0.1242 -0.0014 -0.0265 0.2948 0.4311 0.0412 -0.0071 0.3581 0.2486 0.0587 0.0000 0.0000 0.0000 0.0000 -0.2766 -0.0331 0.0000 0.0000 0.0000 0.0000 -0.1955 0.0600 0.0120 0.0485 65. (0.00018) RY*( 5) O 3 s( 0.00%)p 1.00( 8.58%)d10.66( 91.42%) 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 0.0139 0.2823 -0.0312 -0.0701 0.0000 0.0000 -0.4401 0.2139 0.8193 -0.0588 0.0000 0.0000 0.0000 0.0000 66. (0.00013) RY*( 6) O 3 s( 6.23%)p 8.40( 52.33%)d 6.65( 41.44%) -0.0000 -0.0226 -0.0263 0.2467 -0.0169 0.0487 0.5258 -0.1006 0.2038 0.0261 0.3433 -0.2021 0.1829 0.0000 0.0000 0.0000 0.0000 0.5187 -0.0011 0.0000 0.0000 0.0000 0.0000 0.3418 -0.0405 -0.1613 -0.0290 67. (0.00006) RY*( 7) O 3 s( 0.10%)p99.99( 10.06%)d99.99( 89.84%) 68. (0.00001) RY*( 8) O 3 s( 37.70%)p 1.64( 61.91%)d 0.01( 0.39%) 69. (0.00000) RY*( 9) O 3 s( 0.90%)p99.99( 94.78%)d 4.78( 4.31%) 70. (0.00000) RY*(10) O 3 s( 39.01%)p 1.52( 59.27%)d 0.04( 1.73%) 71. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 72. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%) 73. (0.00001) RY*(13) O 3 s( 3.06%)p29.41( 90.04%)d 2.25( 6.90%) 74. (0.00000) RY*(14) O 3 s( 0.06%)p 0.77( 0.05%)d99.99( 99.89%) 75. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 76. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.25%)d79.11( 98.75%) 77. (0.00000) RY*(17) O 3 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 78. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 79. (0.00000) RY*(19) O 3 s( 22.24%)p 1.18( 26.34%)d 2.31( 51.42%) 80. (0.00000) RY*(20) O 3 s( 1.47%)p 1.69( 2.48%)d65.48( 96.06%) 81. (0.00000) RY*(21) O 3 s( 3.36%)p 2.16( 7.25%)d26.59( 89.39%) 82. (0.00000) RY*(22) O 3 s( 0.12%)p 2.54( 0.30%)d99.99( 99.58%) 83. (0.00828) RY*( 1) H 4 s( 99.57%)p 0.00( 0.43%) -0.0188 0.9977 0.0018 0.0366 0.0545 0.0000 84. (0.00017) RY*( 2) H 4 s( 47.13%)p 1.12( 52.87%) 0.0021 -0.0436 0.6851 0.0781 0.7229 0.0000 85. (0.00009) RY*( 3) H 4 s( 51.81%)p 0.93( 48.19%) 86. (0.00006) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 87. (0.00005) RY*( 5) H 4 s( 1.56%)p63.07( 98.44%) 88. (0.00656) RY*( 1) H 5 s( 99.64%)p 0.00( 0.36%) -0.0177 0.9980 0.0028 -0.0575 -0.0131 0.0112 89. (0.00027) RY*( 2) H 5 s( 55.77%)p 0.79( 44.23%) 0.0024 -0.0113 0.7467 0.0204 -0.6394 0.1818 90. (0.00014) RY*( 3) H 5 s( 34.85%)p 1.87( 65.15%) 0.0011 0.0085 0.5903 0.0528 0.7637 0.2559 91. (0.00012) RY*( 4) H 5 s( 3.74%)p25.73( 96.26%) -0.0020 0.0474 0.1875 0.6873 0.0413 -0.6990 92. (0.00004) RY*( 5) H 5 s( 6.02%)p15.62( 93.98%) 93. (0.00427) RY*( 1) O 6 s( 3.12%)p30.65( 95.64%)d 0.40( 1.24%) -0.0000 0.0001 -0.0079 0.1765 -0.0004 -0.0075 0.4974 0.0276 -0.0293 0.0179 -0.8083 0.2317 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 0.0150 0.0517 -0.0000 -0.0000 -0.0000 -0.0000 0.0262 -0.0849 -0.0398 0.0065 94. (0.00394) RY*( 2) O 6 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 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 -0.0225 0.9890 -0.0719 0.0312 0.0000 0.0000 0.0157 -0.0996 0.0451 -0.0544 0.0000 0.0000 0.0000 0.0000 95. (0.00032) RY*( 3) O 6 s( 57.60%)p 0.73( 41.92%)d 0.01( 0.48%) 0.0000 0.0016 0.7129 -0.2594 -0.0202 0.0027 -0.3771 -0.3549 -0.2447 -0.0025 -0.2752 0.0738 -0.1000 0.0000 0.0000 0.0000 0.0000 -0.0528 0.0089 0.0000 0.0000 0.0000 0.0000 0.0342 -0.0011 -0.0207 0.0191 96. (0.00012) RY*( 4) O 6 s( 10.30%)p 4.00( 41.23%)d 4.71( 48.47%) -0.0000 -0.0102 0.0341 0.3187 -0.0115 -0.0287 -0.1298 0.2240 -0.3459 0.0071 0.1728 0.4306 -0.0976 0.0000 0.0000 0.0000 0.0000 0.2291 0.0615 0.0000 0.0000 0.0000 0.0000 0.6472 -0.0952 0.0058 -0.0202 97. (0.00008) RY*( 5) O 6 s( 11.16%)p 6.08( 67.81%)d 1.88( 21.03%) 98. (0.00006) RY*( 6) O 6 s( 54.29%)p 0.52( 28.45%)d 0.32( 17.26%) 99. (0.00003) RY*( 7) O 6 s( 5.78%)p 3.87( 22.40%)d12.42( 71.82%) 100. (0.00000) RY*( 8) O 6 s( 2.71%)p21.07( 57.17%)d14.79( 40.12%) 101. (0.00000) RY*( 9) O 6 s( 1.12%)p87.77( 98.11%)d 0.69( 0.78%) 102. (0.00000) RY*(10) O 6 s( 27.67%)p 2.44( 67.50%)d 0.17( 4.83%) 103. (0.00001) RY*(11) O 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 104. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*(13) O 6 s( 24.25%)p 2.99( 72.44%)d 0.14( 3.31%) 106. (0.00000) RY*(14) O 6 s( 0.07%)p11.81( 0.82%)d99.99( 99.11%) 107. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 108. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 1.00%)d99.35( 99.00%) 109. (0.00001) RY*(17) O 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 110. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 111. (0.00000) RY*(19) O 6 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.01%) 112. (0.00000) RY*(20) O 6 s( 0.30%)p10.73( 3.20%)d99.99( 96.51%) 113. (0.00000) RY*(21) O 6 s( 1.51%)p 2.21( 3.34%)d62.86( 95.14%) 114. (0.00000) RY*(22) O 6 s( 0.17%)p 2.98( 0.49%)d99.99( 99.34%) 115. (0.00656) RY*( 1) H 7 s( 99.64%)p 0.00( 0.36%) -0.0177 0.9980 0.0028 -0.0575 -0.0131 -0.0112 116. (0.00027) RY*( 2) H 7 s( 55.77%)p 0.79( 44.23%) 0.0024 -0.0113 0.7467 0.0204 -0.6394 -0.1818 117. (0.00014) RY*( 3) H 7 s( 34.85%)p 1.87( 65.15%) 0.0011 0.0085 0.5903 0.0528 0.7637 -0.2559 118. (0.00012) RY*( 4) H 7 s( 3.74%)p25.73( 96.26%) -0.0020 0.0474 0.1875 0.6873 0.0413 0.6990 119. (0.00004) RY*( 5) H 7 s( 6.02%)p15.62( 93.98%) 120. (0.10021) BD*( 1) C 1 - C 2 ( 51.38%) 0.7168* C 1 s( 26.00%)p 2.84( 73.85%)d 0.01( 0.15%) 0.0002 0.5099 -0.0002 0.0013 -0.0000 -0.1093 -0.0037 -0.0090 -0.0004 0.8523 -0.0055 -0.0094 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0004 -0.0047 0.0000 0.0000 0.0000 -0.0000 -0.0372 0.0026 -0.0046 -0.0079 ( 48.62%) -0.6973* C 2 s( 39.06%)p 1.56( 60.91%)d 0.00( 0.03%) 0.0002 0.6248 0.0136 0.0021 0.0013 0.1129 -0.0125 0.0036 0.0003 -0.7721 0.0051 0.0094 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0030 -0.0036 0.0018 121. (0.08452) BD*( 1) C 1 - H 5 ( 43.76%) 0.6615* C 1 s( 21.68%)p 3.61( 78.16%)d 0.01( 0.16%) 0.0001 -0.4642 -0.0357 0.0009 -0.0005 -0.4862 -0.0165 -0.0023 -0.0013 0.2146 -0.0095 -0.0011 -0.0016 -0.7060 -0.0154 0.0068 -0.0007 0.0097 -0.0011 -0.0298 -0.0006 -0.0129 0.0124 -0.0105 -0.0002 -0.0112 -0.0049 ( 56.24%) -0.7500* H 5 s( 99.98%)p 0.00( 0.02%) -0.9998 -0.0173 -0.0011 0.0093 -0.0016 0.0104 122. (0.00360) BD*( 1) C 1 - O 6 ( 61.71%) 0.7855* C 1 s( 31.37%)p 2.19( 68.55%)d 0.00( 0.09%) 0.0000 -0.5533 0.0867 0.0071 0.0013 0.7099 -0.0492 0.0065 -0.0014 0.4212 -0.0402 0.0060 0.0009 0.0000 0.0000 -0.0000 0.0000 -0.0149 -0.0140 0.0000 0.0000 0.0000 -0.0000 -0.0124 -0.0084 0.0108 0.0109 ( 38.29%) -0.6188* O 6 s( 32.33%)p 2.08( 67.30%)d 0.01( 0.36%) -0.0000 -0.5677 0.0330 0.0008 0.0001 -0.7288 0.0401 0.0039 0.0004 -0.3738 0.0216 0.0057 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0447 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0263 -0.0019 0.0308 0.0014 123. (0.08452) BD*( 1) C 1 - H 7 ( 43.76%) 0.6615* C 1 s( 21.68%)p 3.61( 78.16%)d 0.01( 0.16%) 0.0001 -0.4642 -0.0357 0.0009 -0.0005 -0.4862 -0.0165 -0.0023 -0.0013 0.2146 -0.0095 -0.0011 -0.0016 0.7060 0.0154 -0.0068 0.0007 0.0097 -0.0011 0.0298 0.0006 0.0129 -0.0124 -0.0105 -0.0002 -0.0112 -0.0049 ( 56.24%) -0.7500* H 7 s( 99.98%)p 0.00( 0.02%) -0.9998 -0.0173 -0.0011 0.0093 -0.0016 -0.0104 124. (0.00982) BD*( 1) C 2 - O 3 ( 66.41%) 0.8149* C 2 s( 32.51%)p 2.07( 67.36%)d 0.00( 0.13%) 0.0000 0.5622 -0.0952 -0.0015 -0.0021 0.6107 0.0530 -0.0036 -0.0009 0.5419 0.0638 0.0022 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0040 0.0002 -0.0146 0.0055 ( 33.59%) -0.5796* O 3 s( 42.25%)p 1.35( 57.24%)d 0.01( 0.51%) 0.0000 0.6496 -0.0217 0.0062 -0.0000 -0.5629 0.0163 -0.0006 0.0012 -0.5050 0.0118 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 0.0632 0.0026 0.0000 0.0000 0.0000 0.0000 0.0062 0.0004 -0.0331 -0.0017 125. (0.07021) BD*( 2) C 2 - O 3 ( 70.61%) 0.8403* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9980 -0.0379 0.0272 0.0098 0.0000 0.0000 0.0265 -0.0020 0.0310 0.0085 0.0000 0.0000 0.0000 0.0000 ( 29.39%) -0.5422* O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 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 0.9982 -0.0125 0.0022 -0.0022 0.0000 0.0000 -0.0445 0.0002 -0.0368 -0.0008 0.0000 0.0000 0.0000 0.0000 126. (0.07943) BD*( 1) C 2 - H 4 ( 44.28%) 0.6654* C 2 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0001 -0.5391 -0.0356 0.0120 0.0001 0.7763 -0.0141 -0.0082 -0.0039 -0.3228 0.0129 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0167 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 0.0028 0.0078 0.0011 ( 55.72%) -0.7465* H 4 s( 99.93%)p 0.00( 0.07%) -0.9995 -0.0182 -0.0007 -0.0263 0.0053 -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 94.1 90.0 98.3 4.2 90.0 277.8 3.7 2. BD ( 1) C 1 - H 5 39.1 344.0 37.3 338.2 4.0 -- -- -- 3. BD ( 1) C 1 - O 6 90.0 209.0 90.0 210.2 1.2 90.0 26.8 2.2 4. BD ( 1) C 1 - H 7 140.9 344.0 142.7 338.2 4.0 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 42.1 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 4 90.0 162.4 90.0 157.6 4.8 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 43.5 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 312.7 -- -- -- -- 14. LP ( 1) O 6 -- -- 90.0 213.2 -- -- -- -- 15. LP ( 2) O 6 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) O 6 -- -- 90.0 120.0 -- -- -- -- 120. BD*( 1) C 1 - C 2 90.0 94.1 90.0 98.3 4.2 90.0 277.8 3.7 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 / 61. RY*( 1) O 3 1.58 1.24 0.039 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) O 6 1.04 1.19 0.031 2. BD ( 1) C 1 - H 5 / 94. RY*( 2) O 6 0.88 0.90 0.025 2. BD ( 1) C 1 - H 5 /125. BD*( 2) C 2 - O 3 5.97 0.46 0.047 2. BD ( 1) C 1 - H 5 /126. BD*( 1) C 2 - H 4 1.30 0.80 0.029 3. BD ( 1) C 1 - O 6 / 17. RY*( 1) C 1 0.82 1.84 0.035 3. BD ( 1) C 1 - O 6 /124. BD*( 1) C 2 - O 3 1.67 1.43 0.044 4. BD ( 1) C 1 - H 7 / 94. RY*( 2) O 6 0.88 0.90 0.025 4. BD ( 1) C 1 - H 7 /125. BD*( 2) C 2 - O 3 5.97 0.46 0.047 4. BD ( 1) C 1 - H 7 /126. BD*( 1) C 2 - H 4 1.30 0.80 0.029 5. BD ( 1) C 2 - O 3 / 39. RY*( 1) C 2 1.29 1.92 0.045 6. BD ( 2) C 2 - O 3 /121. BD*( 1) C 1 - H 5 0.63 0.73 0.020 6. BD ( 2) C 2 - O 3 /123. BD*( 1) C 1 - H 7 0.63 0.73 0.020 7. BD ( 1) C 2 - H 4 / 61. RY*( 1) O 3 1.64 1.16 0.039 7. BD ( 1) C 2 - H 4 /121. BD*( 1) C 1 - H 5 0.63 0.87 0.021 7. BD ( 1) C 2 - H 4 /122. BD*( 1) C 1 - O 6 0.62 1.01 0.022 7. BD ( 1) C 2 - H 4 /123. BD*( 1) C 1 - H 7 0.63 0.87 0.021 8. CR ( 1) C 1 / 45. RY*( 7) C 2 0.74 11.41 0.082 8. CR ( 1) C 1 /124. BD*( 1) C 2 - O 3 0.55 10.68 0.069 9. CR ( 1) C 2 / 23. RY*( 7) C 1 0.68 11.69 0.079 9. CR ( 1) C 2 / 66. RY*( 6) O 3 0.53 11.84 0.071 10. CR ( 1) O 3 / 39. RY*( 1) C 2 6.16 19.72 0.312 11. CR ( 1) O 6 / 17. RY*( 1) C 1 4.03 19.79 0.253 12. LP ( 1) O 3 / 39. RY*( 1) C 2 14.80 1.55 0.135 12. LP ( 1) O 3 / 57. RY*( 19) C 2 0.67 2.55 0.037 12. LP ( 1) O 3 /120. BD*( 1) C 1 - C 2 1.22 1.10 0.033 12. LP ( 1) O 3 /126. BD*( 1) C 2 - H 4 0.55 1.05 0.022 13. LP ( 2) O 3 / 40. RY*( 2) C 2 1.81 2.00 0.055 13. LP ( 2) O 3 / 43. RY*( 5) C 2 0.56 1.90 0.030 13. LP ( 2) O 3 / 83. RY*( 1) H 4 0.54 0.67 0.017 13. LP ( 2) O 3 /120. BD*( 1) C 1 - C 2 17.12 0.67 0.096 13. LP ( 2) O 3 /126. BD*( 1) C 2 - H 4 23.12 0.63 0.108 14. LP ( 1) O 6 / 17. RY*( 1) C 1 11.33 1.65 0.122 14. LP ( 1) O 6 / 26. RY*( 10) C 1 0.97 3.19 0.050 14. LP ( 1) O 6 /120. BD*( 1) C 1 - C 2 0.61 1.02 0.023 15. LP ( 2) O 6 / 19. RY*( 3) C 1 1.96 1.63 0.052 15. LP ( 2) O 6 / 27. RY*( 11) C 1 0.67 1.05 0.024 15. LP ( 2) O 6 /121. BD*( 1) C 1 - H 5 15.74 0.51 0.081 15. LP ( 2) O 6 /123. BD*( 1) C 1 - H 7 15.74 0.51 0.081 16. LP ( 3) O 6 / 18. RY*( 2) C 1 1.69 1.20 0.041 16. LP ( 3) O 6 / 39. RY*( 1) C 2 0.55 1.01 0.022 16. LP ( 3) O 6 /120. BD*( 1) C 1 - C 2 17.44 0.55 0.088 16. LP ( 3) O 6 /121. BD*( 1) C 1 - H 5 5.46 0.51 0.048 16. LP ( 3) O 6 /123. BD*( 1) C 1 - H 7 5.46 0.51 0.048 16. LP ( 3) O 6 /124. BD*( 1) C 2 - O 3 1.00 0.78 0.026 120. BD*( 1) C 1 - C 2 / 18. RY*( 2) C 1 0.57 0.64 0.074 120. BD*( 1) C 1 - C 2 / 41. RY*( 3) C 2 1.89 0.78 0.152 120. BD*( 1) C 1 - C 2 / 88. RY*( 1) H 5 2.10 0.05 0.038 120. BD*( 1) C 1 - C 2 /115. RY*( 1) H 7 2.10 0.05 0.038 120. BD*( 1) C 1 - C 2 /124. BD*( 1) C 2 - O 3 0.59 0.22 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2) 1. BD ( 1) C 1 - C 2 1.98825 -0.43649 61(v),93(v) 2. BD ( 1) C 1 - H 5 1.95643 -0.28459 125(v),126(v),94(v) 3. BD ( 1) C 1 - O 6 1.99542 -0.65346 124(v),17(g) 4. BD ( 1) C 1 - H 7 1.95643 -0.28459 125(v),126(v),94(v) 5. BD ( 1) C 2 - O 3 1.99819 -0.91061 39(g) 6. BD ( 2) C 2 - O 3 1.99638 -0.21955 121(v),123(v) 7. BD ( 1) C 2 - H 4 1.98698 -0.35325 61(v),121(v),123(v),122(v) 8. CR ( 1) C 1 1.99935 -9.89674 45(v),124(v) 9. CR ( 1) C 2 1.99949 -9.96122 23(v),66(v) 10. CR ( 1) O 3 1.99975 -18.70214 39(v) 11. CR ( 1) O 6 1.99983 -18.60001 17(v) 12. LP ( 1) O 3 1.98423 -0.53987 39(v),120(v),57(v),126(v) 13. LP ( 2) O 3 1.88753 -0.11267 126(v),120(v),40(v),43(v) 83(r) 14. LP ( 1) O 6 1.98612 -0.46153 17(v),26(v),120(v) 15. LP ( 2) O 6 1.87519 0.00553 121(v),123(v),19(v),27(v) 16. LP ( 3) O 6 1.86802 0.00284 120(v),121(v),123(v),18(v) 124(r),39(r) 17. RY*( 1) C 1 0.00985 1.18651 18. RY*( 2) C 1 0.00669 1.20039 19. RY*( 3) C 1 0.00355 1.63309 20. RY*( 4) C 1 0.00246 1.07352 21. RY*( 5) C 1 0.00112 1.39524 22. RY*( 6) C 1 0.00040 1.16946 23. RY*( 7) C 1 0.00027 1.72885 24. RY*( 8) C 1 0.00008 1.98581 25. RY*( 9) C 1 0.00002 1.12007 26. RY*( 10) C 1 0.00000 2.72954 27. RY*( 11) C 1 0.00000 1.05098 28. RY*( 12) C 1 0.00000 3.15131 29. RY*( 13) C 1 0.00000 22.45664 30. RY*( 14) C 1 0.00000 3.31495 31. RY*( 15) C 1 0.00001 1.79994 32. RY*( 16) C 1 0.00000 2.65795 33. RY*( 17) C 1 0.00000 1.71401 34. RY*( 18) C 1 0.00000 2.83800 35. RY*( 19) C 1 0.00000 2.00908 36. RY*( 20) C 1 0.00000 3.34849 37. RY*( 21) C 1 0.00000 2.02940 38. RY*( 22) C 1 0.00000 2.97914 39. RY*( 1) C 2 0.01553 1.01438 40. RY*( 2) C 2 0.00343 1.88297 41. RY*( 3) C 2 0.00214 1.34079 42. RY*( 4) C 2 0.00124 1.53720 43. RY*( 5) C 2 0.00100 1.78826 44. RY*( 6) C 2 0.00040 1.35408 45. RY*( 7) C 2 0.00023 1.51616 46. RY*( 8) C 2 0.00021 2.44037 47. RY*( 9) C 2 0.00002 2.46580 48. RY*( 10) C 2 0.00000 1.87603 49. RY*( 11) C 2 0.00000 21.63657 50. RY*( 12) C 2 0.00000 2.56410 51. RY*( 13) C 2 0.00000 1.80017 52. RY*( 14) C 2 0.00000 3.08931 53. RY*( 15) C 2 0.00000 2.26811 54. RY*( 16) C 2 0.00000 1.84157 55. RY*( 17) C 2 0.00000 2.80283 56. RY*( 18) C 2 0.00000 2.86713 57. RY*( 19) C 2 0.00000 2.01261 58. RY*( 20) C 2 0.00000 2.57799 59. RY*( 21) C 2 0.00000 2.93976 60. RY*( 22) C 2 0.00000 2.62013 61. RY*( 1) O 3 0.00776 0.80353 62. RY*( 2) O 3 0.00076 1.54200 63. RY*( 3) O 3 0.00042 0.75157 64. RY*( 4) O 3 0.00033 1.02874 65. RY*( 5) O 3 0.00018 1.75637 66. RY*( 6) O 3 0.00013 1.87843 67. RY*( 7) O 3 0.00006 2.44677 68. RY*( 8) O 3 0.00001 1.00713 69. RY*( 9) O 3 0.00000 4.95873 70. RY*( 10) O 3 0.00000 1.23151 71. RY*( 11) O 3 0.00000 1.27889 72. RY*( 12) O 3 0.00000 4.99835 73. RY*( 13) O 3 0.00001 4.97826 74. RY*( 14) O 3 0.00000 7.14403 75. RY*( 15) O 3 0.00000 1.61807 76. RY*( 16) O 3 0.00000 6.75815 77. RY*( 17) O 3 0.00000 49.58663 78. RY*( 18) O 3 0.00000 6.92348 79. RY*( 19) O 3 0.00000 2.13856 80. RY*( 20) O 3 0.00000 6.83694 81. RY*( 21) O 3 0.00000 1.83120 82. RY*( 22) O 3 0.00000 6.96322 83. RY*( 1) H 4 0.00828 0.55298 84. RY*( 2) H 4 0.00017 2.44256 85. RY*( 3) H 4 0.00009 2.33730 86. RY*( 4) H 4 0.00006 1.86638 87. RY*( 5) H 4 0.00005 2.90602 88. RY*( 1) H 5 0.00656 0.60286 89. RY*( 2) H 5 0.00027 2.47534 90. RY*( 3) H 5 0.00014 2.28860 91. RY*( 4) H 5 0.00012 2.26201 92. RY*( 5) H 5 0.00004 2.89464 93. RY*( 1) O 6 0.00427 0.75624 94. RY*( 2) O 6 0.00394 0.61323 95. RY*( 3) O 6 0.00032 0.98765 96. RY*( 4) O 6 0.00012 2.37614 97. RY*( 5) O 6 0.00008 1.81281 98. RY*( 6) O 6 0.00006 1.77069 99. RY*( 7) O 6 0.00003 2.07535 100. RY*( 8) O 6 0.00000 2.29476 101. RY*( 9) O 6 0.00000 5.03877 102. RY*( 10) O 6 0.00000 1.21386 103. RY*( 11) O 6 0.00001 1.55348 104. RY*( 12) O 6 0.00000 5.04995 105. RY*( 13) O 6 0.00000 4.17860 106. RY*( 14) O 6 0.00000 7.22533 107. RY*( 15) O 6 0.00000 1.99651 108. RY*( 16) O 6 0.00000 7.14064 109. RY*( 17) O 6 0.00001 1.88554 110. RY*( 18) O 6 0.00000 7.08962 111. RY*( 19) O 6 0.00000 49.80574 112. RY*( 20) O 6 0.00000 6.94451 113. RY*( 21) O 6 0.00000 1.96709 114. RY*( 22) O 6 0.00000 7.00798 115. RY*( 1) H 7 0.00656 0.60286 116. RY*( 2) H 7 0.00027 2.47534 117. RY*( 3) H 7 0.00014 2.28860 118. RY*( 4) H 7 0.00012 2.26201 119. RY*( 5) H 7 0.00004 2.89464 120. BD*( 1) C 1 - C 2 0.10021 0.55664 83(v),88(v),115(v),41(g) 121(g),123(g),18(g),124(g) 121. BD*( 1) C 1 - H 5 0.08452 0.51311 122. BD*( 1) C 1 - O 6 0.00360 0.65893 123. BD*( 1) C 1 - H 7 0.08452 0.51311 124. BD*( 1) C 2 - O 3 0.00982 0.78112 125. BD*( 2) C 2 - O 3 0.07021 0.17361 126. BD*( 1) C 2 - H 4 0.07943 0.51494 ------------------------------- Total Lewis 31.47762 ( 98.3676%) Valence non-Lewis 0.43231 ( 1.3510%) Rydberg non-Lewis 0.09007 ( 0.2815%) ------------------------------- 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\07-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H3O2 (-1) glycolate\\-1,1\C\C,1,1.535214349\O,2,1.218136578,1,128.0154476\H ,2,1.119380865,3,120.2211144,1,180.,0\H,1,1.135666,2,102.5458233,3,52. 62470826,0\O,1,1.329637243,2,114.9047067,3,180.,0\H,1,1.135666,2,102.5 458233,3,-52.62470826,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.5 311924\RMSD=3.350e-09\Dipole=0.8024193,0.,1.0970314\Quadrupole=-1.7708 43,5.8437388,-4.0728958,0.,-7.6664713,0.\PG=CS [SG(C2H1O2),X(H2)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 1 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 15:29:41 2026.