Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385443/Gau-67982.inp" -scrdir="/scratch/webmo-1704971/385443/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 67983. 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; ------------------ C2H4O2 acetic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50278 B2 1.35738 B3 0.97044 B4 1.20407 B5 1.08658 B6 1.0916 B7 1.0916 A1 111.71306 A2 106.78815 A3 125.99635 A4 109.52202 A5 109.84172 A6 109.84172 D1 180. D2 180. D3 180. D4 -58.95713 D5 58.95713 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 1.502775 3 8 0 1.261073 0.000000 2.004951 4 1 0 1.177761 0.000000 2.971808 5 8 0 -0.974156 0.000000 2.210447 6 1 0 -1.024117 0.000000 -0.363102 7 1 0 0.529499 0.879742 -0.370515 8 1 0 0.529499 -0.879742 -0.370515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502775 0.000000 3 O 2.368572 1.357382 0.000000 4 H 3.196680 1.882864 0.970441 0.000000 5 O 2.415586 1.204068 2.244656 2.282634 0.000000 6 H 1.086581 2.128453 3.290861 3.996235 2.574033 7 H 1.091602 2.136242 2.636662 3.516435 3.113886 8 H 1.091602 2.136242 2.636662 3.516435 3.113886 6 7 8 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.785419 1.759484 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066669 -0.904117 0.000000 2 6 0 0.000000 0.154444 0.000000 3 8 0 -1.244748 -0.386931 0.000000 4 1 0 -1.872338 0.353262 0.000000 5 8 0 0.183895 1.344386 0.000000 6 1 0 2.045791 -0.432969 0.000000 7 1 0 0.956680 -1.540947 0.879742 8 1 0 0.956680 -1.540947 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3547411 9.4552179 5.3288700 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 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 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1008524291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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') (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=58322041. 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) = -229.170096652 A.U. after 11 cycles NFock= 11 Conv=0.49D-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') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18021 -19.12335 -10.31636 -10.19016 -1.12045 Alpha occ. eigenvalues -- -1.03151 -0.77021 -0.62428 -0.50401 -0.49172 Alpha occ. eigenvalues -- -0.48160 -0.42298 -0.41026 -0.40442 -0.33734 Alpha occ. eigenvalues -- -0.29284 Alpha virt. eigenvalues -- -0.00914 -0.00629 0.02094 0.04978 0.05049 Alpha virt. eigenvalues -- 0.05847 0.07750 0.08371 0.11262 0.13677 Alpha virt. eigenvalues -- 0.13902 0.15808 0.17719 0.21190 0.21419 Alpha virt. eigenvalues -- 0.22489 0.23570 0.26412 0.27180 0.29258 Alpha virt. eigenvalues -- 0.29821 0.31572 0.33257 0.40686 0.43389 Alpha virt. eigenvalues -- 0.45025 0.48609 0.51122 0.53451 0.55079 Alpha virt. eigenvalues -- 0.59623 0.61183 0.63887 0.64945 0.67883 Alpha virt. eigenvalues -- 0.75254 0.77715 0.82306 0.92698 0.96685 Alpha virt. eigenvalues -- 0.97829 1.00286 1.01433 1.06766 1.07876 Alpha virt. eigenvalues -- 1.10749 1.13277 1.13857 1.15502 1.25425 Alpha virt. eigenvalues -- 1.30135 1.38171 1.40699 1.43080 1.49947 Alpha virt. eigenvalues -- 1.54352 1.55917 1.65281 1.67174 1.74545 Alpha virt. eigenvalues -- 1.82869 1.89534 1.89673 1.93566 2.03122 Alpha virt. eigenvalues -- 2.09503 2.11575 2.19635 2.21824 2.29154 Alpha virt. eigenvalues -- 2.34793 2.35398 2.42696 2.49591 2.58307 Alpha virt. eigenvalues -- 2.62286 2.65003 2.70078 2.81072 2.82811 Alpha virt. eigenvalues -- 2.89407 3.10475 3.14799 3.28324 3.31252 Alpha virt. eigenvalues -- 3.33388 3.33878 3.44254 3.44723 3.48621 Alpha virt. eigenvalues -- 3.58213 3.67458 3.85812 4.18672 4.24313 Alpha virt. eigenvalues -- 4.35700 4.94622 5.04151 5.18884 5.41375 Alpha virt. eigenvalues -- 5.74266 6.07853 6.74763 6.79579 6.83608 Alpha virt. eigenvalues -- 6.94818 6.97814 7.07385 7.12151 7.20246 Alpha virt. eigenvalues -- 7.26492 7.33992 23.96508 24.03477 49.90813 Alpha virt. eigenvalues -- 49.98614 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18021 -19.12335 -10.31636 -10.19016 -1.12045 1 1 C 1S -0.00001 -0.00001 0.00058 0.56293 -0.00902 2 2S 0.00005 0.00005 0.00044 0.46307 -0.01395 3 2PX -0.00014 -0.00000 -0.00035 -0.00022 -0.00729 4 2PY 0.00003 0.00013 0.00034 0.00024 0.00637 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00044 -0.00015 0.00073 0.02072 0.03740 7 3PX 0.00097 0.00022 0.00078 0.00011 -0.01750 8 3PY -0.00043 -0.00056 -0.00069 -0.00070 0.01208 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00169 -0.00091 0.00119 -0.00915 0.01924 11 4PX 0.00215 -0.00146 0.00020 0.00189 -0.01156 12 4PY 0.00067 -0.00170 -0.00099 -0.00186 -0.00279 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01236 0.00342 0.01015 -0.00931 -0.03897 15 5PX -0.00269 -0.00033 -0.00161 0.00127 0.00901 16 5PY 0.00186 0.00120 0.00180 -0.00059 -0.00695 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00013 0.00000 -0.00004 -0.00004 -0.00165 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 0.00003 -0.00009 -0.00005 -0.00001 0.00023 22 6D-2 0.00003 0.00006 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0.00000 -0.00000 0.00000 130 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 132 4PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 111 112 113 114 115 111 7D+1 0.00007 112 7D-1 0.00000 0.00215 113 7D+2 0.00000 0.00000 0.00077 114 7D-2 0.00000 0.00000 -0.00000 0.00138 115 6 H 1S 0.00000 0.00000 0.00000 -0.00000 0.08294 116 2S 0.00000 0.00000 0.00000 -0.00004 0.08136 117 3S 0.00000 0.00000 0.00000 -0.00003 0.01145 118 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 120 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 121 7 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00001 122 2S 0.00000 -0.00000 0.00000 0.00000 -0.00060 123 3S 0.00000 -0.00002 0.00001 0.00000 -0.00184 124 4PX 0.00000 -0.00000 0.00000 0.00000 0.00004 125 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00001 126 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00001 127 8 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 -0.00000 0.00000 0.00000 -0.00060 129 3S 0.00000 -0.00002 0.00001 0.00000 -0.00184 130 4PX 0.00000 -0.00000 0.00000 0.00000 0.00004 131 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00001 132 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00001 116 117 118 119 120 116 2S 0.16100 117 3S 0.03470 0.01568 118 4PX 0.00000 0.00000 0.00132 119 4PY 0.00000 0.00000 0.00000 0.00046 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00030 121 7 H 1S -0.00056 -0.00161 -0.00001 0.00002 0.00003 122 2S -0.00424 -0.00603 -0.00012 0.00017 0.00030 123 3S -0.00661 -0.00363 -0.00016 -0.00000 0.00012 124 4PX 0.00039 0.00012 0.00001 0.00001 0.00000 125 4PY 0.00008 -0.00003 0.00001 0.00000 0.00001 126 4PZ -0.00011 -0.00012 -0.00000 0.00001 0.00000 127 8 H 1S -0.00056 -0.00161 -0.00001 0.00002 0.00003 128 2S -0.00424 -0.00603 -0.00012 0.00017 0.00030 129 3S -0.00661 -0.00363 -0.00016 -0.00000 0.00012 130 4PX 0.00039 0.00012 0.00001 0.00001 0.00000 131 4PY 0.00008 -0.00003 0.00001 0.00000 0.00001 132 4PZ -0.00011 -0.00012 -0.00000 0.00001 0.00000 121 122 123 124 125 121 7 H 1S 0.08188 122 2S 0.08159 0.16421 123 3S 0.01278 0.03992 0.02067 124 4PX 0.00000 0.00000 0.00000 0.00029 125 4PY 0.00000 0.00000 0.00000 0.00000 0.00076 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 8 H 1S -0.00001 -0.00053 -0.00180 -0.00000 -0.00000 128 2S -0.00053 -0.00414 -0.00694 -0.00000 -0.00000 129 3S -0.00180 -0.00694 -0.00444 -0.00000 -0.00000 130 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 4PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 4PZ 0.00006 0.00045 -0.00002 -0.00000 -0.00000 126 127 128 129 130 126 4PZ 0.00103 127 8 H 1S 0.00006 0.08188 128 2S 0.00045 0.08159 0.16421 129 3S -0.00002 0.01278 0.03992 0.02067 130 4PX -0.00000 0.00000 0.00000 0.00000 0.00029 131 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 132 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 131 132 131 4PY 0.00076 132 4PZ 0.00000 0.00103 Gross orbital populations: 1 1 1 C 1S 1.10310 2 2S 0.88542 3 2PX 0.22023 4 2PY 0.22109 5 2PZ 0.22514 6 3S 0.74598 7 3PX 0.49363 8 3PY 0.50112 9 3PZ 0.50281 10 4S 0.46630 11 4PX 0.28422 12 4PY 0.28022 13 4PZ 0.31630 14 5S 0.07849 15 5PX -0.00745 16 5PY 0.00140 17 5PZ 0.00702 18 6D 0 0.00264 19 6D+1 0.00038 20 6D-1 0.00331 21 6D+2 0.00146 22 6D-2 0.00389 23 7D 0 0.00113 24 7D+1 0.00506 25 7D-1 0.00652 26 7D+2 0.00777 27 7D-2 0.01028 28 2 C 1S 1.10371 29 2S 0.88483 30 2PX 0.20874 31 2PY 0.25573 32 2PZ 0.15091 33 3S 0.78910 34 3PX 0.46339 35 3PY 0.49194 36 3PZ 0.36321 37 4S 0.20540 38 4PX 0.02854 39 4PY -0.02281 40 4PZ 0.20122 41 5S 0.01394 42 5PX 0.00863 43 5PY 0.02294 44 5PZ 0.02441 45 6D 0 0.00344 46 6D+1 0.00382 47 6D-1 0.00743 48 6D+2 0.01438 49 6D-2 0.01816 50 7D 0 0.00116 51 7D+1 0.02981 52 7D-1 0.05281 53 7D+2 0.06754 54 7D-2 0.12291 55 3 O 1S 1.08390 56 2S 0.90909 57 2PX 0.27567 58 2PY 0.33670 59 2PZ 0.36546 60 3S 1.00506 61 3PX 0.61098 62 3PY 0.70231 63 3PZ 0.74835 64 4S 0.82414 65 4PX 0.36487 66 4PY 0.47616 67 4PZ 0.61476 68 5S -0.02440 69 5PX -0.00486 70 5PY 0.02465 71 5PZ 0.04707 72 6D 0 0.00043 73 6D+1 0.00011 74 6D-1 0.00018 75 6D+2 0.00043 76 6D-2 0.00130 77 7D 0 0.00286 78 7D+1 0.00352 79 7D-1 0.00298 80 7D+2 0.00476 81 7D-2 0.01104 82 4 H 1S 0.26390 83 2S 0.34302 84 3S 0.04163 85 4PX 0.02036 86 4PY 0.02226 87 4PZ 0.01677 88 5 O 1S 1.08393 89 2S 0.90905 90 2PX 0.37778 91 2PY 0.31039 92 2PZ 0.28382 93 3S 1.01390 94 3PX 0.76240 95 3PY 0.64947 96 3PZ 0.60148 97 4S 0.88907 98 4PX 0.58128 99 4PY 0.33049 100 4PZ 0.49057 101 5S 0.06150 102 5PX 0.06741 103 5PY -0.00471 104 5PZ 0.02084 105 6D 0 0.00052 106 6D+1 0.00002 107 6D-1 0.00075 108 6D+2 0.00153 109 6D-2 0.00071 110 7D 0 0.00165 111 7D+1 0.00032 112 7D-1 0.01258 113 7D+2 0.00596 114 7D-2 0.00728 115 6 H 1S 0.27874 116 2S 0.48786 117 3S 0.06067 118 4PX 0.01394 119 4PY 0.00623 120 4PZ 0.00494 121 7 H 1S 0.27536 122 2S 0.48905 123 3S 0.06513 124 4PX 0.00469 125 4PY 0.00884 126 4PZ 0.01163 127 8 H 1S 0.27536 128 2S 0.48905 129 3S 0.06513 130 4PX 0.00469 131 4PY 0.00884 132 4PZ 0.01163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011903 0.269411 -0.132961 0.018601 -0.033862 0.433556 2 C 0.269411 4.647184 0.333653 -0.030966 0.419305 -0.054979 3 O -0.132961 0.333653 8.015107 0.266387 -0.103636 0.006191 4 H 0.018601 -0.030966 0.266387 0.425197 0.029936 -0.000550 5 O -0.033862 0.419305 -0.103636 0.029936 8.147443 0.000113 6 H 0.433556 -0.054979 0.006191 -0.000550 0.000113 0.516719 7 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 8 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 7 8 1 C 0.400397 0.400397 2 C -0.034153 -0.034153 3 O 0.001393 0.001393 4 H -0.000333 -0.000333 5 O 0.000354 0.000354 6 H -0.024328 -0.024328 7 H 0.537445 -0.026080 8 H -0.026080 0.537445 Mulliken charges: 1 1 C -0.367441 2 C 0.484699 3 O -0.387527 4 H 0.292061 5 O -0.460006 6 H 0.147605 7 H 0.145305 8 H 0.145305 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070774 2 C 0.484699 3 O -0.095466 5 O -0.460006 Electronic spatial extent (au): = 254.2874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2688 Y= -1.7357 Z= -0.0000 Tot= 1.7564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3480 YY= -27.7012 ZZ= -23.4240 XY= -3.8325 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4764 YY= -3.8768 ZZ= 0.4004 XY= -3.8325 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8054 YYY= -4.5547 ZZZ= -0.0000 XYY= -1.2193 XXY= 4.8345 XXZ= 0.0000 XZZ= -0.9652 YZZ= -0.0641 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.2749 YYYY= -146.6581 ZZZZ= -28.5095 XXXY= 4.8069 XXXZ= -0.0000 YYYX= 9.8013 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.6482 XXZZ= -30.6768 YYZZ= -26.0639 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.8415 N-N= 1.211008524291D+02 E-N=-7.803189082668D+02 KE= 2.283517591819D+02 Symmetry A' KE= 2.179681521626D+02 Symmetry A" KE= 1.038360701935D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.180208 29.128159 2 O -19.123345 29.127569 3 O -10.316356 15.959131 4 O -10.190157 15.953458 5 O -1.120448 2.536251 6 O -1.031515 2.886337 7 O -0.770208 1.502232 8 O -0.624284 1.899483 9 O -0.504013 2.136974 10 O -0.491720 1.965130 11 O -0.481600 1.359977 12 O -0.422985 1.216950 13 O -0.410258 2.246347 14 O -0.404417 1.465723 15 O -0.337342 2.366104 16 O -0.292844 2.426055 17 V -0.009143 1.985916 18 V -0.006288 0.464729 19 V 0.020945 0.428331 20 V 0.049776 0.257754 21 V 0.050486 0.299682 22 V 0.058466 0.348139 23 V 0.077497 0.296369 24 V 0.083707 0.235857 25 V 0.112621 0.475094 26 V 0.136773 0.619196 27 V 0.139016 0.732345 28 V 0.158081 0.798296 29 V 0.177193 0.543321 30 V 0.211904 1.556366 31 V 0.214190 0.635488 32 V 0.224892 0.870333 33 V 0.235701 0.623137 34 V 0.264124 0.501190 35 V 0.271804 0.701393 36 V 0.292583 1.085583 37 V 0.298211 1.414852 38 V 0.315724 1.268232 39 V 0.332570 1.261647 40 V 0.406862 0.884604 41 V 0.433892 1.147127 42 V 0.450252 1.536132 43 V 0.486093 1.893926 44 V 0.511216 1.594101 45 V 0.534506 1.593609 46 V 0.550792 1.421996 47 V 0.596227 2.043863 48 V 0.611833 1.688178 49 V 0.638875 1.667223 50 V 0.649448 1.380105 51 V 0.678829 1.740902 52 V 0.752539 2.200490 53 V 0.777150 1.527590 54 V 0.823063 2.242428 55 V 0.926978 1.792763 56 V 0.966848 1.683665 57 V 0.978293 1.861225 58 V 1.002859 2.000246 59 V 1.014331 2.335023 60 V 1.067662 1.922820 61 V 1.078757 2.241476 62 V 1.107492 2.236813 63 V 1.132768 2.394549 64 V 1.138573 2.310441 65 V 1.155018 2.499786 66 V 1.254251 2.383544 67 V 1.301354 2.121735 68 V 1.381712 2.838906 69 V 1.406994 2.843454 70 V 1.430800 2.092927 71 V 1.499467 3.746218 72 V 1.543524 3.406305 73 V 1.559165 2.445155 74 V 1.652809 2.827387 75 V 1.671738 2.482223 76 V 1.745445 3.037833 77 V 1.828689 2.764830 78 V 1.895340 3.428018 79 V 1.896727 2.969243 80 V 1.935659 3.227068 81 V 2.031217 3.226088 82 V 2.095027 3.087890 83 V 2.115750 3.228902 84 V 2.196352 3.910423 85 V 2.218237 3.632696 86 V 2.291545 4.236826 87 V 2.347925 4.111588 88 V 2.353975 3.183825 89 V 2.426963 3.273387 90 V 2.495906 3.844207 91 V 2.583074 4.306459 92 V 2.622860 4.020397 93 V 2.650031 4.050485 94 V 2.700781 4.132247 95 V 2.810720 4.626402 96 V 2.828115 5.907856 97 V 2.894067 4.961463 98 V 3.104745 6.254113 99 V 3.147993 5.794532 100 V 3.283238 5.120228 101 V 3.312519 5.960259 102 V 3.333878 5.268693 103 V 3.338780 5.370213 104 V 3.442540 5.782551 105 V 3.447230 5.216946 106 V 3.486213 6.427004 107 V 3.582133 6.173819 108 V 3.674585 5.788596 109 V 3.858117 6.632504 110 V 4.186718 6.233268 111 V 4.243130 6.490766 112 V 4.356996 7.408281 113 V 4.946217 11.764990 114 V 5.041509 11.803427 115 V 5.188836 11.840568 116 V 5.413753 11.888925 117 V 5.742658 12.251418 118 V 6.078532 12.225682 119 V 6.747627 10.184900 120 V 6.795790 10.252150 121 V 6.836083 10.272612 122 V 6.948182 10.384998 123 V 6.978145 10.467734 124 V 7.073852 10.490228 125 V 7.121511 10.597715 126 V 7.202458 10.657727 127 V 7.264925 10.805098 128 V 7.339915 10.767593 129 V 23.965081 60.364689 130 V 24.034772 60.457214 131 V 49.908128 123.703196 132 V 49.986143 123.687691 Total kinetic energy from orbitals= 2.283517591819D+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: C2H4O2 acetic acid Storage needed: 52920 in NPA, 70183 in NBO (********** available) GSVD: LWork= 5880 too small for GESVD, short by 16542 words or 16542 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.05097 2 C 1 S Val( 2S) 1.12161 -0.28626 3 C 1 S Ryd( 3S) 0.00068 1.06113 4 C 1 S Ryd( 4S) 0.00004 1.12823 5 C 1 S Ryd( 5S) 0.00000 22.84201 6 C 1 px Val( 2p) 1.15887 -0.12562 7 C 1 px Ryd( 4p) 0.00226 0.62451 8 C 1 px Ryd( 3p) 0.00022 0.29453 9 C 1 px Ryd( 5p) 0.00007 2.96851 10 C 1 py Val( 2p) 1.16292 -0.12565 11 C 1 py Ryd( 4p) 0.00159 0.60530 12 C 1 py Ryd( 3p) 0.00010 0.38378 13 C 1 py Ryd( 5p) 0.00004 2.91711 14 C 1 pz Val( 2p) 1.22068 -0.12682 15 C 1 pz Ryd( 4p) 0.00031 0.55492 16 C 1 pz Ryd( 3p) 0.00003 0.29110 17 C 1 pz Ryd( 5p) 0.00002 2.93679 18 C 1 dxy Ryd( 3d) 0.00235 1.80101 19 C 1 dxy Ryd( 4d) 0.00010 3.18928 20 C 1 dxz Ryd( 3d) 0.00063 1.22327 21 C 1 dxz Ryd( 4d) 0.00009 2.83097 22 C 1 dyz Ryd( 3d) 0.00128 1.56623 23 C 1 dyz Ryd( 4d) 0.00008 3.13043 24 C 1 dx2y2 Ryd( 3d) 0.00071 1.43045 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.03790 26 C 1 dz2 Ryd( 3d) 0.00130 1.56313 27 C 1 dz2 Ryd( 4d) 0.00004 3.11606 28 C 2 S Cor( 1S) 1.99953 -10.20319 29 C 2 S Val( 2S) 0.78579 -0.16103 30 C 2 S Ryd( 3S) 0.00402 0.83064 31 C 2 S Ryd( 4S) 0.00010 1.36573 32 C 2 S Ryd( 5S) 0.00005 21.83296 33 C 2 px Val( 2p) 0.80337 -0.06844 34 C 2 px Ryd( 4p) 0.00642 1.13452 35 C 2 px Ryd( 3p) 0.00072 0.32177 36 C 2 px Ryd( 5p) 0.00019 2.40298 37 C 2 py Val( 2p) 0.82013 -0.02767 38 C 2 py Ryd( 4p) 0.01802 1.15307 39 C 2 py Ryd( 3p) 0.00066 0.41687 40 C 2 py Ryd( 5p) 0.00011 2.34940 41 C 2 pz Val( 2p) 0.73893 -0.13915 42 C 2 pz Ryd( 4p) 0.00150 0.76776 43 C 2 pz Ryd( 3p) 0.00029 0.28012 44 C 2 pz Ryd( 5p) 0.00019 2.36337 45 C 2 dxy Ryd( 4d) 0.00222 3.35183 46 C 2 dxy Ryd( 3d) 0.00007 3.17124 47 C 2 dxz Ryd( 4d) 0.00095 2.62695 48 C 2 dxz Ryd( 3d) 0.00006 2.33093 49 C 2 dyz Ryd( 4d) 0.00156 2.79423 50 C 2 dyz Ryd( 3d) 0.00005 2.46051 51 C 2 dx2y2 Ryd( 4d) 0.00147 3.35123 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.00056 53 C 2 dz2 Ryd( 4d) 0.00029 2.82664 54 C 2 dz2 Ryd( 3d) 0.00016 2.48521 55 O 3 S Cor( 1S) 1.99975 -18.96724 56 O 3 S Val( 2S) 1.68833 -0.95437 57 O 3 S Ryd( 3S) 0.00059 1.36744 58 O 3 S Ryd( 4S) 0.00009 2.21366 59 O 3 S Ryd( 5S) 0.00000 49.17004 60 O 3 px Val( 2p) 1.44243 -0.34107 61 O 3 px Ryd( 3p) 0.00225 0.50897 62 O 3 px Ryd( 4p) 0.00016 1.56887 63 O 3 px Ryd( 5p) 0.00007 4.80660 64 O 3 py Val( 2p) 1.72478 -0.35386 65 O 3 py Ryd( 3p) 0.00162 0.57129 66 O 3 py Ryd( 4p) 0.00015 1.52393 67 O 3 py Ryd( 5p) 0.00004 4.73159 68 O 3 pz Val( 2p) 1.82714 -0.34805 69 O 3 pz Ryd( 3p) 0.00127 0.43274 70 O 3 pz Ryd( 4p) 0.00003 1.30409 71 O 3 pz Ryd( 5p) 0.00001 4.47450 72 O 3 dxy Ryd( 3d) 0.00553 1.99341 73 O 3 dxy Ryd( 4d) 0.00006 6.98266 74 O 3 dxz Ryd( 3d) 0.00087 1.47966 75 O 3 dxz Ryd( 4d) 0.00003 6.76325 76 O 3 dyz Ryd( 3d) 0.00339 1.41999 77 O 3 dyz Ryd( 4d) 0.00001 6.70821 78 O 3 dx2y2 Ryd( 3d) 0.00426 1.73159 79 O 3 dx2y2 Ryd( 4d) 0.00005 6.91885 80 O 3 dz2 Ryd( 3d) 0.00333 1.67952 81 O 3 dz2 Ryd( 4d) 0.00000 6.81644 82 H 4 S Val( 1S) 0.50704 0.07921 83 H 4 S Ryd( 2S) 0.00148 1.12437 84 H 4 S Ryd( 3S) 0.00043 1.65613 85 H 4 px Ryd( 2p) 0.00030 2.40202 86 H 4 py Ryd( 2p) 0.00034 2.48148 87 H 4 pz Ryd( 2p) 0.00060 1.87603 88 O 5 S Cor( 1S) 1.99973 -18.85107 89 O 5 S Val( 2S) 1.70209 -0.90802 90 O 5 S Ryd( 3S) 0.00145 1.20983 91 O 5 S Ryd( 4S) 0.00013 1.26519 92 O 5 S Ryd( 5S) 0.00000 49.55752 93 O 5 px Val( 2p) 1.83988 -0.27710 94 O 5 px Ryd( 3p) 0.00426 0.62752 95 O 5 px Ryd( 4p) 0.00004 0.96647 96 O 5 px Ryd( 5p) 0.00001 5.08881 97 O 5 py Val( 2p) 1.58371 -0.31733 98 O 5 py Ryd( 3p) 0.00079 0.63272 99 O 5 py Ryd( 4p) 0.00007 1.12161 100 O 5 py Ryd( 5p) 0.00009 5.57880 101 O 5 pz Val( 2p) 1.45119 -0.26451 102 O 5 pz Ryd( 3p) 0.00052 0.54581 103 O 5 pz Ryd( 4p) 0.00006 0.88315 104 O 5 pz Ryd( 5p) 0.00001 4.96676 105 O 5 dxy Ryd( 3d) 0.00666 1.76592 106 O 5 dxy Ryd( 4d) 0.00009 6.96053 107 O 5 dxz Ryd( 3d) 0.00027 1.48387 108 O 5 dxz Ryd( 4d) 0.00001 6.73556 109 O 5 dyz Ryd( 3d) 0.00617 1.59937 110 O 5 dyz Ryd( 4d) 0.00003 6.87071 111 O 5 dx2y2 Ryd( 3d) 0.00698 1.98685 112 O 5 dx2y2 Ryd( 4d) 0.00003 6.97211 113 O 5 dz2 Ryd( 3d) 0.00225 1.68766 114 O 5 dz2 Ryd( 4d) 0.00001 6.84009 115 H 6 S Val( 1S) 0.77297 0.02535 116 H 6 S Ryd( 2S) 0.00053 0.78197 117 H 6 S Ryd( 3S) 0.00009 1.95358 118 H 6 px Ryd( 2p) 0.00021 2.70018 119 H 6 py Ryd( 2p) 0.00014 2.11562 120 H 6 pz Ryd( 2p) 0.00012 1.88556 121 H 7 S Val( 1S) 0.76921 0.01258 122 H 7 S Ryd( 2S) 0.00060 0.57196 123 H 7 S Ryd( 3S) 0.00009 2.12703 124 H 7 px Ryd( 2p) 0.00012 1.94897 125 H 7 py Ryd( 2p) 0.00014 2.23875 126 H 7 pz Ryd( 2p) 0.00018 2.47370 127 H 8 S Val( 1S) 0.76921 0.01258 128 H 8 S Ryd( 2S) 0.00060 0.57196 129 H 8 S Ryd( 3S) 0.00009 2.12703 130 H 8 px Ryd( 2p) 0.00012 1.94897 131 H 8 py Ryd( 2p) 0.00014 2.23875 132 H 8 pz Ryd( 2p) 0.00018 2.47370 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67541 1.99926 4.66407 0.01208 6.67541 C 2 0.81310 1.99953 3.14821 0.03915 5.18690 O 3 -0.70624 1.99975 6.68267 0.02381 8.70624 H 4 0.48981 0.00000 0.50704 0.00315 0.51019 O 5 -0.60652 1.99973 6.57687 0.02992 8.60652 H 6 0.22594 0.00000 0.77297 0.00109 0.77406 H 7 0.22966 0.00000 0.76921 0.00113 0.77034 H 8 0.22966 0.00000 0.76921 0.00113 0.77034 ======================================================================= * Total * -0.00000 7.99827 23.89027 0.11146 32.00000 Natural Population -------------------------------------------------------- Core 7.99827 ( 99.9784% of 8) Valence 23.89027 ( 99.5428% of 24) Natural Minimal Basis 31.88854 ( 99.6517% of 32) Natural Rydberg Basis 0.11146 ( 0.3483% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.79)2p( 2.36)4p( 0.03)4d( 0.01) O 3 [core]2S( 1.69)2p( 4.99)3p( 0.01)3d( 0.02) H 4 1S( 0.51) O 5 [core]2S( 1.70)2p( 4.87)3p( 0.01)3d( 0.02) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) 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 31.21089 0.78911 4 9 0 3 5 3 0.16 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000091) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 2(2) 1.90 30.34331 1.65669 4 10 0 2 2 2 1.03 3(3) 1.90 30.84294 1.15706 4 9 0 3 5 3 0.16 4(4) 1.90 30.34331 1.65669 4 10 0 2 2 2 1.03 5(5) 1.90 30.84294 1.15706 4 9 0 3 5 3 0.16 6(6) 1.90 30.34331 1.65669 4 10 0 2 2 2 1.03 7(7) 1.90 30.84294 1.15706 4 9 0 3 5 3 0.16 8(8) 1.90 30.34331 1.65669 4 10 0 2 2 2 1.03 9(9) 1.90 30.84294 1.15706 4 9 0 3 5 3 0.16 10(1) 1.80 31.53419 0.46581 4 8 0 4 0 2 0.16 11(2) 1.80 31.53419 0.46581 4 8 0 4 0 2 0.16 12(1) 1.70 31.53419 0.46581 4 8 0 4 0 2 0.16 13(2) 1.70 31.53419 0.46581 4 8 0 4 0 2 0.16 14(1) 1.60 31.53419 0.46581 4 8 0 4 0 2 0.16 15(2) 1.60 31.53419 0.46581 4 8 0 4 0 2 0.16 16(1) 1.50 31.53419 0.46581 4 8 0 4 0 2 0.16 17(2) 1.50 30.32819 1.67181 4 8 0 4 1 4 0.76 18(3) 1.50 30.09779 1.90221 4 7 0 5 1 4 1.01 19(4) 1.50 31.53419 0.46581 4 8 0 4 0 2 0.16 20(1) 1.70 31.53419 0.46581 4 8 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99826 ( 99.978% of 8) Valence Lewis 23.53592 ( 98.066% of 24) ================== ============================ Total Lewis 31.53419 ( 98.544% of 32) ----------------------------------------------------- Valence non-Lewis 0.41088 ( 1.284% of 32) Rydberg non-Lewis 0.05493 ( 0.172% of 32) ================== ============================ Total non-Lewis 0.46581 ( 1.456% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98616) BD ( 1) C 1 - C 2 ( 50.75%) 0.7124* C 1 s( 26.83%)p 2.72( 72.99%)d 0.01( 0.18%) 0.0002 0.5179 -0.0101 -0.0048 0.0000 -0.6068 0.0102 -0.0052 0.0037 0.6012 -0.0088 0.0059 -0.0032 -0.0000 -0.0000 0.0000 -0.0000 -0.0382 0.0025 0.0000 -0.0000 0.0000 0.0000 0.0042 -0.0020 -0.0171 -0.0017 ( 49.25%) 0.7018* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) 0.0000 0.6217 0.0298 0.0025 0.0023 0.5771 -0.0029 -0.0138 -0.0010 -0.5279 0.0099 0.0118 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0015 0.0006 0.0086 2. (1.98697) BD ( 1) C 1 - H 6 ( 61.19%) 0.7823* C 1 s( 25.04%)p 2.99( 74.88%)d 0.00( 0.08%) -0.0001 0.5004 0.0034 0.0015 0.0003 0.7855 -0.0021 -0.0045 0.0016 0.3627 0.0111 0.0024 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0197 0.0055 0.0000 -0.0000 0.0000 0.0000 0.0096 0.0045 -0.0174 -0.0012 ( 38.81%) 0.6230* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0003 -0.0129 -0.0075 0.0000 3. (1.97361) BD ( 1) C 1 - H 7 ( 61.17%) 0.7821* C 1 s( 24.06%)p 3.15( 75.84%)d 0.00( 0.10%) 0.0001 -0.4905 -0.0013 -0.0015 0.0001 0.0802 0.0105 0.0021 -0.0008 0.5025 -0.0043 -0.0024 0.0003 -0.7066 -0.0061 0.0001 -0.0018 -0.0032 -0.0017 0.0141 -0.0035 0.0222 0.0046 0.0070 0.0013 -0.0155 -0.0028 ( 38.83%) 0.6231* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0020 -0.0085 0.0115 4. (1.97361) BD ( 1) C 1 - H 8 ( 61.17%) 0.7821* C 1 s( 24.06%)p 3.15( 75.84%)d 0.00( 0.10%) 0.0001 -0.4905 -0.0013 -0.0015 0.0001 0.0802 0.0105 0.0021 -0.0008 0.5025 -0.0043 -0.0024 0.0003 0.7066 0.0061 -0.0001 0.0018 -0.0032 -0.0017 -0.0141 0.0035 -0.0222 -0.0046 0.0070 0.0013 -0.0155 -0.0028 ( 38.83%) 0.6231* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0020 -0.0085 -0.0115 5. (1.99652) BD ( 1) C 2 - O 3 ( 31.50%) 0.5613* C 2 s( 26.95%)p 2.71( 72.93%)d 0.00( 0.12%) 0.0000 0.5191 -0.0091 -0.0022 -0.0016 -0.8079 -0.0354 0.0109 0.0067 -0.2735 -0.0159 0.0032 0.0062 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0208 -0.0043 -0.0146 0.0034 ( 68.50%) 0.8276* O 3 s( 33.14%)p 2.01( 66.53%)d 0.01( 0.33%) 0.0000 0.5756 -0.0084 -0.0036 0.0001 0.7507 -0.0105 -0.0072 -0.0001 0.3187 -0.0031 -0.0069 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0435 0.0022 0.0000 0.0000 0.0000 0.0000 0.0191 0.0011 -0.0328 -0.0003 6. (1.99751) BD ( 1) C 2 - O 5 ( 34.72%) 0.5892* C 2 s( 34.33%)p 1.91( 65.56%)d 0.00( 0.11%) 0.0000 0.5850 -0.0332 -0.0023 -0.0031 0.1033 0.0060 -0.0001 0.0018 0.8008 0.0598 -0.0034 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0287 0.0057 -0.0132 0.0056 ( 65.28%) 0.8080* O 5 s( 41.33%)p 1.41( 58.10%)d 0.01( 0.56%) 0.0000 0.6427 -0.0168 -0.0040 -0.0001 -0.1167 0.0057 0.0022 0.0002 -0.7530 0.0191 0.0003 0.0024 0.0000 0.0000 0.0000 0.0000 0.0233 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0615 -0.0040 -0.0357 -0.0024 7. (1.99156) BD ( 2) C 2 - O 5 ( 29.92%) 0.5470* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 -0.0375 0.0161 0.0162 0.0000 0.0000 0.0037 -0.0020 0.0425 0.0063 0.0000 0.0000 0.0000 0.0000 ( 70.08%) 0.8372* O 5 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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 0.9978 -0.0096 0.0022 -0.0020 0.0000 0.0000 -0.0109 -0.0001 -0.0641 -0.0003 0.0000 0.0000 0.0000 0.0000 8. (1.98684) BD ( 1) O 3 - H 4 ( 74.86%) 0.8652* O 3 s( 21.40%)p 3.66( 78.25%)d 0.02( 0.35%) -0.0002 0.4626 0.0062 -0.0045 -0.0001 -0.6202 0.0273 -0.0054 0.0012 0.6301 0.0004 -0.0015 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0360 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0342 0.0005 -0.0312 0.0002 ( 25.14%) 0.5014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0064 0.0003 0.0075 -0.0202 0.0000 9. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0002 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. (1.99953) 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 11. (1.99975) CR ( 1) O 3 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 -0.0000 -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. (1.99973) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0001 -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 13. (1.97967) LP ( 1) O 3 s( 45.37%)p 1.20( 54.49%)d 0.00( 0.14%) -0.0002 0.6736 0.0035 0.0043 -0.0000 -0.2157 0.0013 -0.0001 -0.0009 -0.7059 -0.0054 -0.0024 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0010 0.0000 0.0000 0.0000 0.0000 0.0279 -0.0014 0.0127 0.0002 14. (1.83170) LP ( 2) O 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 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 0.9988 0.0161 0.0022 0.0005 0.0000 0.0000 0.0211 -0.0012 0.0422 -0.0013 0.0000 0.0000 0.0000 0.0000 15. (1.97854) LP ( 1) O 5 s( 58.64%)p 0.70( 41.26%)d 0.00( 0.10%) -0.0005 0.7657 0.0095 0.0023 0.0001 0.0981 -0.0025 -0.0008 0.0008 0.6348 -0.0054 -0.0009 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0002 0.0000 0.0000 0.0000 0.0000 0.0252 0.0005 0.0168 0.0007 16. (1.85323) LP ( 2) O 5 s( 0.02%)p99.99( 99.65%)d18.60( 0.33%) 0.0001 -0.0001 0.0130 -0.0032 -0.0001 -0.9863 -0.0194 0.0001 0.0006 0.1526 0.0003 0.0013 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0547 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0177 -0.0003 -0.0021 0.0005 17. (0.00270) RY*( 1) C 1 s( 6.23%)p14.05( 87.51%)d 1.00( 6.26%) -0.0000 -0.0023 0.2490 -0.0164 -0.0046 -0.0019 -0.8363 0.0327 0.0296 0.0107 -0.4134 0.0172 0.0486 0.0000 0.0000 -0.0000 0.0000 -0.0023 -0.0088 -0.0000 0.0000 -0.0000 -0.0000 0.1835 -0.1682 0.0019 0.0233 18. (0.00145) RY*( 2) C 1 s( 23.63%)p 2.55( 60.25%)d 0.68( 16.12%) -0.0000 -0.0049 0.4841 -0.0435 -0.0021 -0.0115 -0.1390 0.0253 -0.0158 0.0016 0.7614 -0.0457 0.0194 0.0000 0.0000 -0.0000 0.0000 -0.1506 0.1171 -0.0000 0.0000 -0.0000 -0.0000 0.3417 -0.0885 -0.0149 -0.0055 19. (0.00048) RY*( 3) C 1 s( 14.59%)p 2.61( 38.04%)d 3.25( 47.37%) -0.0000 -0.0013 0.3806 -0.0307 0.0097 -0.0086 -0.1343 -0.5584 -0.1224 0.0146 0.0901 -0.1601 -0.0382 0.0000 0.0000 -0.0000 0.0000 0.1572 -0.1089 -0.0000 0.0000 -0.0000 -0.0000 -0.6263 0.1890 -0.0238 0.0928 20. (0.00042) RY*( 4) C 1 s( 0.00%)p 1.00( 56.73%)d 0.76( 43.27%) 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 0.0043 0.7058 0.1728 0.1980 -0.0000 -0.0000 0.5688 -0.2279 -0.0013 -0.2391 0.0000 0.0000 -0.0000 -0.0000 21. (0.00027) RY*( 5) C 1 s( 8.03%)p 3.14( 25.19%)d 8.32( 66.79%) 0.0000 -0.0020 0.2823 -0.0233 -0.0049 0.0329 0.2484 -0.1168 0.0190 -0.0184 -0.3330 -0.2523 -0.0147 -0.0000 -0.0000 0.0000 -0.0000 -0.7765 0.2399 0.0000 -0.0000 0.0000 0.0000 -0.0268 -0.0796 0.0128 -0.0132 22. (0.00019) RY*( 6) C 1 s( 0.00%)p 1.00( 15.11%)d 5.62( 84.89%) 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 0.0334 -0.2401 -0.3035 -0.0168 -0.0000 -0.0000 0.2304 -0.4348 0.7787 0.0171 0.0000 0.0000 -0.0000 -0.0000 23. (0.00012) RY*( 7) C 1 s( 9.89%)p 6.31( 62.47%)d 2.79( 27.63%) 0.0000 0.0056 0.2950 -0.0947 0.0538 -0.0037 0.2036 0.2359 -0.5009 -0.0118 -0.1521 0.2159 0.4548 -0.0000 -0.0000 0.0000 -0.0000 0.0561 -0.1582 0.0000 -0.0000 0.0000 0.0000 0.0114 -0.0310 -0.4192 0.2671 24. (0.00002) RY*( 8) C 1 s( 1.15%)p54.88( 63.09%)d31.11( 35.76%) 25. (0.00000) RY*( 9) C 1 s( 0.87%)p96.81( 84.33%)d16.99( 14.80%) 26. (0.00000) RY*(10) C 1 s( 1.54%)p51.39( 79.34%)d12.38( 19.11%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.86%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 29. (0.00000) RY*(13) C 1 s( 97.69%)p 0.02( 1.77%)d 0.01( 0.53%) 30. (0.00000) RY*(14) C 1 s( 0.02%)p99.99( 3.82%)d99.99( 96.16%) 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 29.54%)d 2.39( 70.46%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 33. (0.00000) RY*(17) C 1 s( 99.46%)p 0.00( 0.42%)d 0.00( 0.12%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 3.73%)d25.81( 96.27%) 35. (0.00000) RY*(19) C 1 s( 25.80%)p 2.01( 51.84%)d 0.87( 22.36%) 36. (0.00000) RY*(20) C 1 s( 0.29%)p10.29( 2.96%)d99.99( 96.75%) 37. (0.00000) RY*(21) C 1 s( 8.15%)p 3.06( 24.99%)d 8.20( 66.86%) 38. (0.00000) RY*(22) C 1 s( 2.67%)p 5.36( 14.29%)d31.14( 83.05%) 39. (0.01835) RY*( 1) C 2 s( 6.54%)p14.24( 93.14%)d 0.05( 0.32%) 0.0000 0.0278 0.2521 -0.0313 -0.0101 0.0273 -0.2799 -0.0015 -0.0148 0.0580 -0.9183 -0.0719 -0.0130 -0.0000 -0.0000 -0.0000 -0.0000 0.0263 0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0375 -0.0174 -0.0149 -0.0237 40. (0.00763) RY*( 2) C 2 s( 9.84%)p 7.11( 69.95%)d 2.06( 20.22%) 0.0000 0.0211 0.3089 0.0497 -0.0023 -0.0436 0.7815 -0.2209 0.0607 0.0086 -0.1763 0.0051 -0.0563 0.0000 0.0000 0.0000 0.0000 -0.4047 0.0549 0.0000 0.0000 0.0000 0.0000 -0.1564 0.0258 0.0838 0.0570 41. (0.00210) RY*( 3) C 2 s( 0.00%)p 1.00( 3.58%)d26.96( 96.42%) 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 -0.0311 0.1089 -0.1128 0.1011 0.0000 0.0000 0.5873 0.1224 0.7672 0.1254 0.0000 0.0000 0.0000 0.0000 42. (0.00197) RY*( 4) C 2 s( 19.05%)p 1.47( 28.02%)d 2.78( 52.93%) -0.0000 0.0047 0.4221 -0.1000 -0.0478 0.0100 0.3406 0.3449 0.0634 0.0001 0.0552 -0.1942 -0.0176 0.0000 0.0000 0.0000 0.0000 0.7190 -0.0221 0.0000 0.0000 0.0000 0.0000 0.0554 -0.0309 -0.0882 -0.0054 43. (0.00117) RY*( 5) C 2 s( 1.23%)p27.48( 33.82%)d52.77( 64.95%) -0.0000 -0.0063 -0.0583 0.0933 0.0125 -0.0095 -0.1155 -0.1256 0.0393 -0.0289 0.0218 -0.5254 0.1735 -0.0000 -0.0000 -0.0000 -0.0000 0.0793 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.7998 0.0420 -0.0343 -0.0225 44. (0.00102) RY*( 6) C 2 s( 0.00%)p 1.00( 49.12%)d 1.04( 50.88%) 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 0.0455 0.6555 0.0735 -0.2326 0.0000 0.0000 0.5227 0.1296 -0.4493 -0.1303 0.0000 0.0000 0.0000 0.0000 45. (0.00041) RY*( 7) C 2 s( 49.72%)p 0.88( 43.83%)d 0.13( 6.45%) 0.0000 -0.0163 0.6957 -0.0252 -0.1109 -0.0190 -0.3916 -0.3110 0.2915 0.0234 0.2864 0.1408 0.0225 0.0000 0.0000 0.0000 0.0000 -0.0793 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0008 0.0839 0.2228 46. (0.00019) RY*( 8) C 2 s( 29.27%)p 1.72( 50.45%)d 0.69( 20.28%) 0.0000 -0.0012 0.2713 0.3411 -0.3205 -0.0056 -0.0672 0.3133 -0.5201 0.0082 0.1115 -0.2617 0.2242 0.0000 0.0000 0.0000 0.0000 -0.3223 -0.0461 0.0000 0.0000 0.0000 0.0000 0.1548 0.0571 -0.2618 0.0327 47. (0.00004) RY*( 9) C 2 s( 20.10%)p 2.01( 40.49%)d 1.96( 39.41%) 48. (0.00003) RY*(10) C 2 s( 3.19%)p20.27( 64.66%)d10.08( 32.15%) 49. (0.00001) RY*(11) C 2 s( 28.49%)p 1.26( 35.80%)d 1.25( 35.71%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.56%) 51. (0.00000) RY*(13) C 2 s( 82.61%)p 0.03( 2.31%)d 0.18( 15.08%) 52. (0.00000) RY*(14) C 2 s( 0.11%)p99.99( 12.68%)d99.99( 87.21%) 53. (0.00000) RY*(15) C 2 s( 1.08%)p87.30( 94.47%)d 4.11( 4.45%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 55. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 52.27%)d 0.91( 47.73%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 57. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) 58. (0.00000) RY*(20) C 2 s( 0.08%)p11.65( 0.95%)d99.99( 98.96%) 59. (0.00000) RY*(21) C 2 s( 31.50%)p 0.21( 6.59%)d 1.97( 61.91%) 60. (0.00000) RY*(22) C 2 s( 17.16%)p 1.35( 23.14%)d 3.48( 59.70%) 61. (0.00248) RY*( 1) O 3 s( 9.19%)p 9.55( 87.77%)d 0.33( 3.03%) 0.0000 0.0068 0.2988 -0.0509 0.0005 -0.0038 -0.5744 -0.0878 0.1261 -0.0001 0.7228 0.0354 0.0200 0.0000 0.0000 0.0000 0.0000 -0.0767 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0731 0.1103 -0.0582 -0.0176 62. (0.00092) RY*( 2) O 3 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 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 -0.0041 0.9266 -0.1605 0.0926 0.0000 0.0000 0.0353 -0.1783 -0.2721 0.0030 0.0000 0.0000 0.0000 0.0000 63. (0.00087) RY*( 3) O 3 s( 13.55%)p 3.14( 42.56%)d 3.24( 43.89%) 0.0000 0.0132 0.3678 0.0059 0.0029 -0.0030 -0.3760 0.1139 0.1309 -0.0112 -0.4994 0.0580 0.0348 -0.0000 -0.0000 -0.0000 -0.0000 0.2556 0.0691 -0.0000 -0.0000 -0.0000 -0.0000 -0.5912 0.1020 0.0911 -0.0234 64. (0.00021) RY*( 4) O 3 s( 0.59%)p99.99( 59.07%)d68.82( 40.34%) -0.0000 0.0113 0.0391 0.0638 0.0118 0.0462 0.5592 0.0080 0.1402 -0.0186 0.3147 0.3841 -0.0961 -0.0000 -0.0000 -0.0000 -0.0000 -0.1886 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.5623 0.1093 0.1960 -0.0361 65. (0.00013) RY*( 5) O 3 s( 0.00%)p 1.00( 6.26%)d14.98( 93.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.2159 -0.1050 0.0672 0.0000 0.0000 -0.6229 0.0308 0.7171 -0.1850 0.0000 0.0000 0.0000 0.0000 66. (0.00012) RY*( 6) O 3 s( 21.96%)p 0.53( 11.68%)d 3.02( 66.35%) -0.0000 -0.0063 0.4575 -0.1015 0.0023 0.0430 0.0175 0.1732 0.1285 0.0131 -0.2074 0.0731 0.1400 -0.0000 -0.0000 -0.0000 -0.0000 -0.7405 0.2163 -0.0000 -0.0000 -0.0000 -0.0000 0.2001 -0.1679 -0.0058 -0.0117 67. (0.00002) RY*( 7) O 3 s( 11.62%)p 7.17( 83.24%)d 0.44( 5.14%) 68. (0.00003) RY*( 8) O 3 s( 5.90%)p12.78( 75.38%)d 3.17( 18.72%) 69. (0.00002) RY*( 9) O 3 s( 1.74%)p 9.40( 16.36%)d47.09( 81.90%) 70. (0.00000) RY*(10) O 3 s( 90.08%)p 0.08( 7.64%)d 0.03( 2.28%) 71. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 72. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 73. (0.00000) RY*(13) O 3 s( 12.93%)p 6.59( 85.19%)d 0.15( 1.88%) 74. (0.00000) RY*(14) O 3 s( 2.12%)p 2.07( 4.37%)d44.18( 93.51%) 75. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 2.29%)d42.64( 97.71%) 76. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.82%)d34.48( 97.18%) 77. (0.00000) RY*(17) O 3 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 78. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 79. (0.00000) RY*(19) O 3 s( 30.15%)p 1.13( 34.11%)d 1.19( 35.73%) 80. (0.00000) RY*(20) O 3 s( 0.15%)p11.40( 1.76%)d99.99( 98.09%) 81. (0.00000) RY*(21) O 3 s( 0.12%)p99.99( 91.06%)d72.55( 8.82%) 82. (0.00000) RY*(22) O 3 s( 0.05%)p 9.90( 0.47%)d99.99( 99.49%) 83. (0.00161) RY*( 1) H 4 s( 93.03%)p 0.07( 6.97%) -0.0097 0.9645 0.0032 0.2521 -0.0783 0.0000 84. (0.00060) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 85. (0.00049) RY*( 3) H 4 s( 77.85%)p 0.28( 22.15%) 0.0052 -0.0497 0.8809 0.2933 0.3680 0.0000 86. (0.00026) RY*( 4) H 4 s( 22.89%)p 3.37( 77.11%) -0.0052 0.1521 0.4536 -0.7365 -0.4782 -0.0000 87. (0.00001) RY*( 5) H 4 s( 6.27%)p14.95( 93.73%) 88. (0.00422) RY*( 1) O 5 s( 10.76%)p 8.03( 86.40%)d 0.26( 2.85%) 0.0000 0.0012 0.3200 -0.0718 -0.0026 0.0275 -0.9089 0.0060 0.0137 -0.0122 0.1788 0.0655 0.0206 -0.0000 -0.0000 -0.0000 -0.0000 0.1056 -0.1240 -0.0000 -0.0000 -0.0000 -0.0000 0.0363 -0.0235 0.0053 0.0041 89. (0.00059) RY*( 2) O 5 s( 0.00%)p 1.00( 84.31%)d 0.19( 15.69%) 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 -0.0014 0.8973 -0.1876 0.0532 0.0000 0.0000 0.2469 -0.0317 -0.2083 0.2270 0.0000 0.0000 0.0000 0.0000 90. (0.00031) RY*( 3) O 5 s( 47.48%)p 0.45( 21.46%)d 0.65( 31.05%) 0.0000 0.0131 0.6458 0.2400 0.0031 0.0102 0.2610 -0.2525 -0.0052 -0.0452 0.1342 0.0952 -0.2312 0.0000 0.0000 0.0000 0.0000 0.0924 0.0548 0.0000 0.0000 0.0000 0.0000 0.5454 -0.0033 0.0303 0.0241 91. (0.00019) RY*( 4) O 5 s( 13.77%)p 5.03( 69.33%)d 1.23( 16.90%) -0.0000 -0.0162 -0.0909 0.3585 -0.0259 0.0122 0.1349 0.0459 0.0180 0.0428 0.7730 0.2278 0.1457 0.0000 0.0000 0.0000 0.0000 0.2664 -0.0335 0.0000 0.0000 0.0000 0.0000 -0.2930 0.0052 -0.1043 -0.0102 92. (0.00017) RY*( 5) O 5 s( 2.04%)p 8.64( 17.65%)d39.31( 80.31%) 0.0000 0.0052 0.0489 0.1341 -0.0052 -0.0479 -0.0683 0.1437 -0.1021 -0.0106 0.1534 0.3384 -0.0172 -0.0000 -0.0000 -0.0000 -0.0000 -0.8656 0.1771 -0.0000 -0.0000 -0.0000 -0.0000 0.0073 0.1049 -0.0729 0.0784 93. (0.00016) RY*( 6) O 5 s( 0.00%)p 1.00( 35.06%)d 1.85( 64.94%) 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 -0.0004 -0.3550 -0.4712 0.0514 0.0000 0.0000 0.7746 -0.1930 -0.1029 0.0377 0.0000 0.0000 0.0000 0.0000 94. (0.00008) RY*( 7) O 5 s( 11.06%)p 3.84( 42.50%)d 4.20( 46.44%) 95. (0.00003) RY*( 8) O 5 s( 37.35%)p 1.15( 42.90%)d 0.53( 19.75%) 96. (0.00000) RY*( 9) O 5 s( 0.38%)p99.99( 77.31%)d59.19( 22.31%) 97. (0.00000) RY*(10) O 5 s( 1.08%)p77.13( 82.93%)d14.87( 15.99%) 98. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 72.06%)d 0.39( 27.94%) 99. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 100. (0.00000) RY*(13) O 5 s( 0.36%)p99.99( 98.16%)d 4.17( 1.49%) 101. (0.00000) RY*(14) O 5 s( 0.29%)p 6.08( 1.79%)d99.99( 97.92%) 102. (0.00000) RY*(15) O 5 s( 99.83%)p 0.00( 0.14%)d 0.00( 0.03%) 103. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 1.17%)d84.56( 98.83%) 104. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 3.98%)d24.10( 96.02%) 105. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 4.17%)d22.99( 95.83%) 106. (0.00000) RY*(19) O 5 s( 67.18%)p 0.39( 25.92%)d 0.10( 6.90%) 107. (0.00000) RY*(20) O 5 s( 0.28%)p 5.77( 1.63%)d99.99( 98.09%) 108. (0.00001) RY*(21) O 5 s( 7.98%)p 4.12( 32.84%)d 7.42( 59.18%) 109. (0.00000) RY*(22) O 5 s( 0.17%)p 0.17( 0.03%)d99.99( 99.80%) 110. (0.00057) RY*( 1) H 6 s( 92.53%)p 0.08( 7.47%) -0.0035 0.9619 -0.0127 -0.2731 -0.0089 0.0000 111. (0.00011) RY*( 2) H 6 s( 43.13%)p 1.32( 56.87%) 0.0051 0.0066 0.6567 -0.0320 0.7534 0.0000 112. (0.00012) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 113. (0.00009) RY*( 4) H 6 s( 46.35%)p 1.16( 53.65%) 114. (0.00002) RY*( 5) H 6 s( 18.01%)p 4.55( 81.99%) 115. (0.00063) RY*( 1) H 7 s( 94.63%)p 0.06( 5.37%) -0.0035 0.9727 -0.0045 -0.0732 0.1246 -0.1813 116. (0.00011) RY*( 2) H 7 s( 1.75%)p56.15( 98.25%) 0.0016 -0.0802 0.1052 -0.9898 -0.0216 -0.0482 117. (0.00011) RY*( 3) H 7 s( 18.94%)p 4.28( 81.06%) 0.0008 0.0238 0.4345 0.0007 0.6831 0.5865 118. (0.00009) RY*( 4) H 7 s( 77.02%)p 0.30( 22.98%) 119. (0.00003) RY*( 5) H 7 s( 7.69%)p12.00( 92.31%) 120. (0.00063) RY*( 1) H 8 s( 94.63%)p 0.06( 5.37%) -0.0035 0.9727 -0.0045 -0.0732 0.1246 0.1813 121. (0.00011) RY*( 2) H 8 s( 1.75%)p56.15( 98.25%) 0.0016 -0.0802 0.1052 -0.9898 -0.0216 0.0482 122. (0.00011) RY*( 3) H 8 s( 18.94%)p 4.28( 81.06%) 0.0008 0.0238 0.4345 0.0007 0.6831 -0.5865 123. (0.00009) RY*( 4) H 8 s( 77.02%)p 0.30( 22.98%) 124. (0.00003) RY*( 5) H 8 s( 7.69%)p12.00( 92.31%) 125. (0.05440) BD*( 1) C 1 - C 2 ( 49.25%) 0.7018* C 1 s( 26.83%)p 2.72( 72.99%)d 0.01( 0.18%) -0.0002 -0.5179 0.0101 0.0048 -0.0000 0.6068 -0.0102 0.0052 -0.0037 -0.6012 0.0088 -0.0059 0.0032 0.0000 0.0000 -0.0000 0.0000 0.0382 -0.0025 -0.0000 0.0000 -0.0000 -0.0000 -0.0042 0.0020 0.0171 0.0017 ( 50.75%) -0.7124* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) -0.0000 -0.6217 -0.0298 -0.0025 -0.0023 -0.5771 0.0029 0.0138 0.0010 0.5279 -0.0099 -0.0118 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0182 -0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 0.0015 -0.0006 -0.0086 126. (0.00339) BD*( 1) C 1 - H 6 ( 38.81%) 0.6230* C 1 s( 25.04%)p 2.99( 74.88%)d 0.00( 0.08%) 0.0001 -0.5004 -0.0034 -0.0015 -0.0003 -0.7855 0.0021 0.0045 -0.0016 -0.3627 -0.0111 -0.0024 0.0005 0.0000 0.0000 -0.0000 0.0000 -0.0197 -0.0055 -0.0000 0.0000 -0.0000 -0.0000 -0.0096 -0.0045 0.0174 0.0012 ( 61.19%) -0.7823* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0003 0.0129 0.0075 -0.0000 127. (0.00505) BD*( 1) C 1 - H 7 ( 38.83%) 0.6231* C 1 s( 24.06%)p 3.15( 75.84%)d 0.00( 0.10%) -0.0001 0.4905 0.0013 0.0015 -0.0001 -0.0802 -0.0105 -0.0021 0.0008 -0.5025 0.0043 0.0024 -0.0003 0.7066 0.0061 -0.0001 0.0018 0.0032 0.0017 -0.0141 0.0035 -0.0222 -0.0046 -0.0070 -0.0013 0.0155 0.0028 ( 61.17%) -0.7821* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0020 0.0085 -0.0115 128. (0.00505) BD*( 1) C 1 - H 8 ( 38.83%) 0.6231* C 1 s( 24.06%)p 3.15( 75.84%)d 0.00( 0.10%) -0.0001 0.4905 0.0013 0.0015 -0.0001 -0.0802 -0.0105 -0.0021 0.0008 -0.5025 0.0043 0.0024 -0.0003 -0.7066 -0.0061 0.0001 -0.0018 0.0032 0.0017 0.0141 -0.0035 0.0222 0.0046 -0.0070 -0.0013 0.0155 0.0028 ( 61.17%) -0.7821* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0020 0.0085 0.0115 129. (0.10405) BD*( 1) C 2 - O 3 ( 68.50%) 0.8276* C 2 s( 26.95%)p 2.71( 72.93%)d 0.00( 0.12%) 0.0000 0.5191 -0.0091 -0.0022 -0.0016 -0.8079 -0.0354 0.0109 0.0067 -0.2735 -0.0159 0.0032 0.0062 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0208 -0.0043 -0.0146 0.0034 ( 31.50%) -0.5613* O 3 s( 33.14%)p 2.01( 66.53%)d 0.01( 0.33%) 0.0000 0.5756 -0.0084 -0.0036 0.0001 0.7507 -0.0105 -0.0072 -0.0001 0.3187 -0.0031 -0.0069 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0435 0.0022 0.0000 0.0000 0.0000 0.0000 0.0191 0.0011 -0.0328 -0.0003 130. (0.02218) BD*( 1) C 2 - O 5 ( 65.28%) 0.8080* C 2 s( 34.33%)p 1.91( 65.56%)d 0.00( 0.11%) 0.0000 0.5850 -0.0332 -0.0023 -0.0031 0.1033 0.0060 -0.0001 0.0018 0.8008 0.0598 -0.0034 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0287 0.0057 -0.0132 0.0056 ( 34.72%) -0.5892* O 5 s( 41.33%)p 1.41( 58.10%)d 0.01( 0.56%) 0.0000 0.6427 -0.0168 -0.0040 -0.0001 -0.1167 0.0057 0.0022 0.0002 -0.7530 0.0191 0.0003 0.0024 0.0000 0.0000 0.0000 0.0000 0.0233 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0615 -0.0040 -0.0357 -0.0024 131. (0.20637) BD*( 2) C 2 - O 5 ( 70.08%) 0.8372* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9981 -0.0375 0.0161 0.0162 0.0000 0.0000 0.0037 -0.0020 0.0425 0.0063 0.0000 0.0000 0.0000 0.0000 ( 29.92%) -0.5470* O 5 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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 0.9978 -0.0096 0.0022 -0.0020 0.0000 0.0000 -0.0109 -0.0001 -0.0641 -0.0003 0.0000 0.0000 0.0000 0.0000 132. (0.01039) BD*( 1) O 3 - H 4 ( 25.14%) 0.5014* O 3 s( 21.40%)p 3.66( 78.25%)d 0.02( 0.35%) 0.0002 -0.4626 -0.0062 0.0045 0.0001 0.6202 -0.0273 0.0054 -0.0012 -0.6301 -0.0004 0.0015 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0360 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.0342 -0.0005 0.0312 -0.0002 ( 74.86%) -0.8652* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0064 -0.0003 -0.0075 0.0202 -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 90.0 135.2 -- -- -- 90.0 317.9 2.7 3. BD ( 1) C 1 - H 7 36.3 260.2 35.2 259.5 1.1 -- -- -- 4. BD ( 1) C 1 - H 8 143.7 260.2 144.8 259.5 1.1 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 203.5 90.0 198.7 4.8 -- -- -- 6. BD ( 1) C 2 - O 5 90.0 81.2 90.0 82.6 1.4 -- -- -- 7. BD ( 2) C 2 - O 5 90.0 81.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - H 4 90.0 130.3 90.0 133.6 3.3 -- -- -- 13. LP ( 1) O 3 -- -- 90.0 253.3 -- -- -- -- 14. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 5 -- -- 90.0 81.4 -- -- -- -- 16. LP ( 2) O 5 -- -- 90.0 171.2 -- -- -- -- 129. BD*( 1) C 2 - O 3 90.0 203.5 90.0 198.7 4.8 -- -- -- 131. BD*( 2) C 2 - O 5 90.0 81.2 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 / 61. RY*( 1) O 3 0.79 1.52 0.031 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) O 5 1.67 1.57 0.046 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 2 - O 5 1.11 1.29 0.034 1. BD ( 1) C 1 - C 2 /132. BD*( 1) O 3 - H 4 2.22 1.04 0.043 2. BD ( 1) C 1 - H 6 /129. BD*( 1) C 2 - O 3 4.46 0.85 0.056 3. BD ( 1) C 1 - H 7 /130. BD*( 1) C 2 - O 5 2.25 1.15 0.045 3. BD ( 1) C 1 - H 7 /131. BD*( 2) C 2 - O 5 4.99 0.52 0.048 4. BD ( 1) C 1 - H 8 /130. BD*( 1) C 2 - O 5 2.25 1.15 0.045 4. BD ( 1) C 1 - H 8 /131. BD*( 2) C 2 - O 5 4.99 0.52 0.048 5. BD ( 1) C 2 - O 3 /126. BD*( 1) C 1 - H 6 0.79 1.33 0.029 6. BD ( 1) C 2 - O 5 / 39. RY*( 1) C 2 1.50 2.17 0.051 6. BD ( 1) C 2 - O 5 /125. BD*( 1) C 1 - C 2 1.36 1.47 0.041 7. BD ( 2) C 2 - O 5 / 62. RY*( 2) O 3 0.63 1.23 0.025 7. BD ( 2) C 2 - O 5 /127. BD*( 1) C 1 - H 7 1.36 0.78 0.029 7. BD ( 2) C 2 - O 5 /128. BD*( 1) C 1 - H 8 1.36 0.78 0.029 7. BD ( 2) C 2 - O 5 /131. BD*( 2) C 2 - O 5 0.75 0.39 0.016 8. BD ( 1) O 3 - H 4 / 39. RY*( 1) C 2 1.30 1.82 0.044 8. BD ( 1) O 3 - H 4 / 40. RY*( 2) C 2 0.68 2.20 0.035 8. BD ( 1) O 3 - H 4 /125. BD*( 1) C 1 - C 2 3.90 1.13 0.060 8. BD ( 1) O 3 - H 4 /130. BD*( 1) C 2 - O 5 1.11 1.38 0.035 9. CR ( 1) C 1 / 40. RY*( 2) C 2 0.66 11.49 0.078 9. CR ( 1) C 1 / 45. RY*( 7) C 2 1.02 11.51 0.097 9. CR ( 1) C 1 /110. RY*( 1) H 6 0.53 11.01 0.068 9. CR ( 1) C 1 /130. BD*( 1) C 2 - O 5 0.61 10.67 0.073 10. CR ( 1) C 2 /129. BD*( 1) C 2 - O 3 0.51 10.53 0.067 11. CR ( 1) O 3 / 39. RY*( 1) C 2 0.96 20.03 0.125 11. CR ( 1) O 3 / 40. RY*( 2) C 2 1.57 20.41 0.160 11. CR ( 1) O 3 / 42. RY*( 4) C 2 0.59 21.26 0.100 12. CR ( 1) O 5 / 39. RY*( 1) C 2 6.97 19.91 0.334 12. CR ( 1) O 5 /125. BD*( 1) C 1 - C 2 0.80 19.22 0.113 13. LP ( 1) O 3 / 39. RY*( 1) C 2 2.69 1.70 0.060 13. LP ( 1) O 3 / 40. RY*( 2) C 2 1.18 2.09 0.044 13. LP ( 1) O 3 / 42. RY*( 4) C 2 1.19 2.94 0.053 13. LP ( 1) O 3 / 85. RY*( 3) H 4 0.72 2.31 0.036 13. LP ( 1) O 3 /130. BD*( 1) C 2 - O 5 6.77 1.26 0.083 14. LP ( 2) O 3 / 41. RY*( 3) C 2 1.08 2.89 0.052 14. LP ( 2) O 3 / 84. RY*( 2) H 4 0.90 2.23 0.042 14. LP ( 2) O 3 /131. BD*( 2) C 2 - O 5 45.43 0.34 0.113 15. LP ( 1) O 5 / 39. RY*( 1) C 2 18.45 1.77 0.161 15. LP ( 1) O 5 / 40. RY*( 2) C 2 0.54 2.15 0.030 15. LP ( 1) O 5 / 53. RY*( 15) C 2 1.79 2.62 0.062 15. LP ( 1) O 5 / 90. RY*( 3) O 5 0.64 2.09 0.033 15. LP ( 1) O 5 /125. BD*( 1) C 1 - C 2 2.50 1.08 0.047 15. LP ( 1) O 5 /129. BD*( 1) C 2 - O 3 1.35 1.04 0.034 16. LP ( 2) O 5 / 40. RY*( 2) C 2 1.85 1.72 0.052 16. LP ( 2) O 5 / 42. RY*( 4) C 2 1.00 2.57 0.047 16. LP ( 2) O 5 / 92. RY*( 5) O 5 0.70 1.99 0.035 16. LP ( 2) O 5 /125. BD*( 1) C 1 - C 2 18.38 0.65 0.100 16. LP ( 2) O 5 /129. BD*( 1) C 2 - O 3 36.31 0.60 0.134 129. BD*( 1) C 2 - O 3 / 40. RY*( 2) C 2 0.85 1.12 0.117 129. BD*( 1) C 2 - O 3 / 49. RY*( 11) C 2 0.75 5.84 0.258 129. BD*( 1) C 2 - O 3 / 64. RY*( 4) O 3 1.23 0.82 0.124 129. BD*( 1) C 2 - O 3 /126. BD*( 1) C 1 - H 6 1.67 0.07 0.040 129. BD*( 1) C 2 - O 3 /127. BD*( 1) C 1 - H 7 0.79 0.05 0.024 129. BD*( 1) C 2 - O 3 /128. BD*( 1) C 1 - H 8 0.79 0.05 0.024 129. BD*( 1) C 2 - O 3 /132. BD*( 1) O 3 - H 4 1.00 0.05 0.026 131. BD*( 2) C 2 - O 5 / 41. RY*( 3) C 2 0.80 2.54 0.125 131. BD*( 2) C 2 - O 5 /127. BD*( 1) C 1 - H 7 0.90 0.38 0.051 131. BD*( 2) C 2 - O 5 /128. BD*( 1) C 1 - H 8 0.90 0.38 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - C 2 1.98616 -0.67199 132(v),88(v),130(g),61(v) 2. BD ( 1) C 1 - H 6 1.98697 -0.52793 129(v) 3. BD ( 1) C 1 - H 7 1.97361 -0.52851 131(v),130(v) 4. BD ( 1) C 1 - H 8 1.97361 -0.52851 131(v),130(v) 5. BD ( 1) C 2 - O 3 1.99652 -0.94002 126(v) 6. BD ( 1) C 2 - O 5 1.99751 -1.10831 39(g),125(g) 7. BD ( 2) C 2 - O 5 1.99156 -0.39956 127(v),128(v),131(g),62(v) 8. BD ( 1) O 3 - H 4 1.98684 -0.76321 125(v),39(v),130(v),40(v) 9. CR ( 1) C 1 1.99926 -10.05105 45(v),40(v),130(v),110(v) 10. CR ( 1) C 2 1.99953 -10.20312 129(g) 11. CR ( 1) O 3 1.99975 -18.96787 40(v),39(v),42(v) 12. CR ( 1) O 5 1.99973 -18.85264 39(v),125(v) 13. LP ( 1) O 3 1.97967 -0.64346 130(v),39(v),42(v),40(v) 85(v) 14. LP ( 2) O 3 1.83170 -0.35067 131(v),41(v),84(v) 15. LP ( 1) O 5 1.97854 -0.71023 39(v),125(v),53(v),129(v) 90(g),40(v) 16. LP ( 2) O 5 1.85323 -0.27897 129(v),125(v),40(v),42(v) 92(g) 17. RY*( 1) C 1 0.00270 0.84836 18. RY*( 2) C 1 0.00145 0.88358 19. RY*( 3) C 1 0.00048 0.85418 20. RY*( 4) C 1 0.00042 0.69049 21. RY*( 5) C 1 0.00027 1.16950 22. RY*( 6) C 1 0.00019 1.48508 23. RY*( 7) C 1 0.00012 1.95052 24. RY*( 8) C 1 0.00002 1.92833 25. RY*( 9) C 1 0.00000 1.62359 26. RY*( 10) C 1 0.00000 1.85418 27. RY*( 11) C 1 0.00000 0.36764 28. RY*( 12) C 1 0.00000 2.91756 29. RY*( 13) C 1 0.00000 1.14371 30. RY*( 14) C 1 0.00000 3.40263 31. RY*( 15) C 1 0.00000 1.13325 32. RY*( 16) C 1 0.00000 2.96900 33. RY*( 17) C 1 0.00000 22.61800 34. RY*( 18) C 1 0.00000 2.96799 35. RY*( 19) C 1 0.00000 1.26987 36. RY*( 20) C 1 0.00000 3.21575 37. RY*( 21) C 1 0.00000 1.29807 38. RY*( 22) C 1 0.00000 2.88972 39. RY*( 1) C 2 0.01835 1.05769 40. RY*( 2) C 2 0.00763 1.44172 41. RY*( 3) C 2 0.00210 2.53665 42. RY*( 4) C 2 0.00197 2.29233 43. RY*( 5) C 2 0.00117 2.16914 44. RY*( 6) C 2 0.00102 1.29991 45. RY*( 7) C 2 0.00041 1.45640 46. RY*( 8) C 2 0.00019 5.34864 47. RY*( 9) C 2 0.00004 3.65794 48. RY*( 10) C 2 0.00003 1.60218 49. RY*( 11) C 2 0.00001 6.16674 50. RY*( 12) C 2 0.00000 2.58599 51. RY*( 13) C 2 0.00000 10.38843 52. RY*( 14) C 2 0.00000 2.92610 53. RY*( 15) C 2 0.00000 1.90995 54. RY*( 16) C 2 0.00000 2.58223 55. RY*( 17) C 2 0.00000 1.63116 56. RY*( 18) C 2 0.00000 2.67244 57. RY*( 19) C 2 0.00000 0.31474 58. RY*( 20) C 2 0.00000 2.97761 59. RY*( 21) C 2 0.00000 1.99563 60. RY*( 22) C 2 0.00000 4.56874 61. RY*( 1) O 3 0.00248 0.84907 62. RY*( 2) O 3 0.00092 0.83403 63. RY*( 3) O 3 0.00087 1.24127 64. RY*( 4) O 3 0.00021 1.14164 65. RY*( 5) O 3 0.00013 1.45984 66. RY*( 6) O 3 0.00012 2.46643 67. RY*( 7) O 3 0.00002 1.45933 68. RY*( 8) O 3 0.00003 1.69636 69. RY*( 9) O 3 0.00002 1.99587 70. RY*( 10) O 3 0.00000 2.06151 71. RY*( 11) O 3 0.00000 1.14957 72. RY*( 12) O 3 0.00000 4.46839 73. RY*( 13) O 3 0.00000 4.33625 74. RY*( 14) O 3 0.00000 6.49272 75. RY*( 15) O 3 0.00000 1.52618 76. RY*( 16) O 3 0.00000 6.56655 77. RY*( 17) O 3 0.00000 49.22781 78. RY*( 18) O 3 0.00000 6.58050 79. RY*( 19) O 3 0.00000 1.85802 80. RY*( 20) O 3 0.00000 6.54171 81. RY*( 21) O 3 0.00000 4.40586 82. RY*( 22) O 3 0.00000 6.81029 83. RY*( 1) H 4 0.00161 1.32108 84. RY*( 2) H 4 0.00060 1.87603 85. RY*( 3) H 4 0.00049 1.66572 86. RY*( 4) H 4 0.00026 2.07345 87. RY*( 5) H 4 0.00001 2.59507 88. RY*( 1) O 5 0.00422 0.89316 89. RY*( 2) O 5 0.00059 1.11922 90. RY*( 3) O 5 0.00031 1.38314 91. RY*( 4) O 5 0.00019 1.09634 92. RY*( 5) O 5 0.00017 1.70873 93. RY*( 6) O 5 0.00016 1.22261 94. RY*( 7) O 5 0.00008 2.29579 95. RY*( 8) O 5 0.00003 2.30207 96. RY*( 9) O 5 0.00000 3.96324 97. RY*( 10) O 5 0.00000 1.51480 98. RY*( 11) O 5 0.00000 1.04188 99. RY*( 12) O 5 0.00000 4.97403 100. RY*( 13) O 5 0.00000 5.04829 101. RY*( 14) O 5 0.00000 6.62135 102. RY*( 15) O 5 0.00000 49.50201 103. RY*( 16) O 5 0.00000 6.61402 104. RY*( 17) O 5 0.00000 1.54310 105. RY*( 18) O 5 0.00000 6.57289 106. RY*( 19) O 5 0.00000 0.99718 107. RY*( 20) O 5 0.00000 6.76477 108. RY*( 21) O 5 0.00001 1.37502 109. RY*( 22) O 5 0.00000 6.79348 110. RY*( 1) H 6 0.00057 0.95506 111. RY*( 2) H 6 0.00011 2.10077 112. RY*( 3) H 6 0.00012 1.88556 113. RY*( 4) H 6 0.00009 2.19520 114. RY*( 5) H 6 0.00002 2.29921 115. RY*( 1) H 7 0.00063 0.72982 116. RY*( 2) H 7 0.00011 1.92577 117. RY*( 3) H 7 0.00011 1.96692 118. RY*( 4) H 7 0.00009 2.22081 119. RY*( 5) H 7 0.00003 2.51576 120. RY*( 1) H 8 0.00063 0.72982 121. RY*( 2) H 8 0.00011 1.92577 122. RY*( 3) H 8 0.00011 1.96692 123. RY*( 4) H 8 0.00009 2.22081 124. RY*( 5) H 8 0.00003 2.51576 125. BD*( 1) C 1 - C 2 0.05440 0.36666 126. BD*( 1) C 1 - H 6 0.00339 0.39129 127. BD*( 1) C 1 - H 7 0.00505 0.37554 128. BD*( 1) C 1 - H 8 0.00505 0.37554 129. BD*( 1) C 2 - O 3 0.10405 0.32593 126(v),64(g),132(g),40(g) 127(v),128(v),49(g) 130. BD*( 1) C 2 - O 5 0.02218 0.61843 131. BD*( 2) C 2 - O 5 0.20637 -0.00586 127(v),128(v),41(g) 132. BD*( 1) O 3 - H 4 0.01039 0.37297 ------------------------------- Total Lewis 31.53419 ( 98.5443%) Valence non-Lewis 0.41088 ( 1.2840%) Rydberg non-Lewis 0.05493 ( 0.1717%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\06-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4O2 ace tic acid\\0,1\C\C,1,1.502775486\O,2,1.357381876,1,111.7130623\H,3,0.97 0440563,2,106.7881463,1,180.,0\O,2,1.204067675,1,125.9963465,3,180.,0\ H,1,1.086581046,2,109.5220219,3,180.,0\H,1,1.091602499,2,109.841722,3, -58.9571341,0\H,1,1.091602499,2,109.841722,3,58.9571341,0\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-229.1700967\RMSD=4.872e-09\Dipole=0.55919 65,0.,-0.4059377\Quadrupole=-3.0189998,0.2976733,2.7213265,0.,2.711658 ,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 32.0 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 08:28:08 2026.