Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/255156/Gau-20219.inp" -scrdir="/scratch/webmo-13362/255156/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 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 1.50815 B2 1.35879 B3 0.97571 B4 1.21005 B5 1.0901 B6 1.09498 B7 1.09498 A1 111.36273 A2 105.86269 A3 126.18013 A4 109.49879 A5 110.00903 A6 110.00903 D1 180. D2 180. D3 180. D4 -59.01031 D5 59.01031 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 1.508149 3 8 0 1.265433 0.000000 2.003118 4 1 0 1.171914 0.000000 2.974336 5 8 0 -0.976710 0.000000 2.222473 6 1 0 -1.027581 0.000000 -0.363861 7 1 0 0.529755 0.882019 -0.374666 8 1 0 0.529755 -0.882019 -0.374666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508149 0.000000 3 O 2.369346 1.358791 0.000000 4 H 3.196883 1.876989 0.975710 0.000000 5 O 2.427623 1.210050 2.252848 2.276376 0.000000 6 H 1.090100 2.135497 3.295528 3.997667 2.586835 7 H 1.094976 2.145598 2.640651 3.522236 3.129301 8 H 1.094976 2.145598 2.640651 3.522236 3.129301 6 7 8 6 H 0.000000 7 H 1.789796 0.000000 8 H 1.789796 1.764038 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 1.061519 -0.915305 0.000000 2 6 0 0.000000 0.155999 0.000000 3 8 0 -1.247278 -0.383085 0.000000 4 1 0 -1.864445 0.372637 0.000000 5 8 0 0.191019 1.350877 0.000000 6 1 0 2.047560 -0.450503 0.000000 7 1 0 0.948922 -1.554317 0.882019 8 1 0 0.948922 -1.554317 -0.882019 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2774079 9.4086911 5.2979580 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7320087755 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 68 RedAO= T EigKep= 6.36D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081786788 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0089 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19566 -19.13906 -10.32364 -10.20059 -1.10413 Alpha occ. eigenvalues -- -1.01392 -0.75835 -0.60950 -0.48839 -0.47479 Alpha occ. eigenvalues -- -0.46708 -0.41243 -0.39321 -0.39197 -0.31842 Alpha occ. eigenvalues -- -0.27542 Alpha virt. eigenvalues -- 0.00979 0.07428 0.11543 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21389 0.28870 0.33190 0.52252 0.54094 Alpha virt. eigenvalues -- 0.58308 0.60385 0.62031 0.67078 0.76110 Alpha virt. eigenvalues -- 0.78798 0.84539 0.85657 0.88992 0.92982 Alpha virt. eigenvalues -- 0.93348 0.96983 1.03403 1.06733 1.08910 Alpha virt. eigenvalues -- 1.33329 1.37581 1.40080 1.48757 1.57542 Alpha virt. eigenvalues -- 1.71397 1.73758 1.79818 1.80195 1.83971 Alpha virt. eigenvalues -- 1.89525 1.97666 2.04433 2.18809 2.21128 Alpha virt. eigenvalues -- 2.31623 2.43725 2.45780 2.64013 2.68709 Alpha virt. eigenvalues -- 2.81050 2.95240 3.06368 3.78760 4.01774 Alpha virt. eigenvalues -- 4.14425 4.43016 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19566 -19.13906 -10.32364 -10.20059 -1.10413 1 1 C 1S 0.00002 0.00001 0.00084 0.99289 -0.01610 2 2S 0.00018 0.00008 -0.00032 0.05033 0.02976 3 2PX -0.00009 -0.00003 0.00018 -0.00022 -0.01958 4 2PY -0.00001 -0.00001 -0.00020 0.00006 0.01625 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00104 0.00540 -0.01801 0.00296 7 3PX 0.00016 0.00097 -0.00220 0.00107 0.00113 8 3PY -0.00016 0.00019 0.00182 -0.00107 -0.00269 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 0.00000 -0.00030 -0.00918 0.00360 11 4YY -0.00004 0.00004 -0.00033 -0.00926 0.00292 12 4ZZ 0.00005 0.00000 -0.00014 -0.00917 -0.00060 13 4XY 0.00002 0.00001 0.00016 0.00005 -0.00455 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 0.99294 -0.00113 -0.11763 17 2S 0.00037 0.00042 0.04816 -0.00032 0.22927 18 2PX -0.00030 -0.00004 -0.00076 -0.00008 -0.07857 19 2PY -0.00013 -0.00008 0.00036 0.00012 0.05439 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00141 -0.00292 -0.00737 0.00433 0.05646 22 3PX 0.00162 -0.00038 -0.00276 0.00289 0.01943 23 3PY 0.00128 -0.00413 0.00490 -0.00169 -0.01859 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00007 -0.00875 -0.00039 0.00309 26 4YY 0.00010 -0.00093 -0.00820 -0.00041 0.00414 27 4ZZ 0.00000 -0.00005 -0.00955 -0.00016 -0.02068 28 4XY 0.00007 -0.00015 0.00034 0.00017 0.01268 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99274 0.00010 -0.00002 -0.00006 -0.16142 32 2S 0.02591 0.00008 0.00034 -0.00034 0.35797 33 2PX 0.00010 0.00004 -0.00013 -0.00011 0.04784 34 2PY 0.00096 -0.00006 0.00006 0.00003 0.09629 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01242 -0.00053 -0.00096 0.00130 0.33851 37 3PX 0.00080 -0.00035 -0.00073 0.00069 0.02300 38 3PY 0.00009 0.00046 -0.00151 0.00011 0.05110 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00808 0.00005 -0.00048 -0.00005 0.01097 41 4YY -0.00814 0.00001 -0.00006 -0.00014 0.00986 42 4ZZ -0.00809 0.00002 0.00042 -0.00030 -0.00812 43 4XY 0.00000 -0.00003 -0.00042 0.00002 -0.00063 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00042 -0.00006 0.00028 0.00004 0.09382 47 2S -0.00104 -0.00006 0.00007 0.00037 -0.00227 48 5 O 1S -0.00005 0.99271 -0.00010 -0.00002 -0.10267 49 2S 0.00019 0.02554 0.00062 -0.00010 0.22157 50 2PX 0.00007 -0.00023 -0.00008 0.00002 -0.02624 51 2PY 0.00000 -0.00117 0.00001 -0.00001 -0.09607 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00104 0.01499 -0.00443 0.00018 0.20299 54 3PX -0.00028 -0.00035 0.00120 -0.00054 -0.01757 55 3PY 0.00036 -0.00189 0.00213 -0.00004 -0.03389 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00007 -0.00823 0.00033 0.00000 -0.00481 58 4YY -0.00001 -0.00766 -0.00005 0.00005 0.00737 59 4ZZ 0.00013 -0.00827 0.00051 -0.00014 -0.00425 60 4XY -0.00003 0.00012 -0.00026 0.00009 0.00541 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00003 0.00000 -0.00015 -0.00001 0.00554 64 2S -0.00023 -0.00035 0.00021 0.00268 -0.00139 65 7 H 1S 0.00006 0.00005 -0.00022 -0.00002 0.00559 66 2S -0.00002 0.00010 0.00025 0.00277 0.00022 67 8 H 1S 0.00006 0.00005 -0.00022 -0.00002 0.00559 68 2S -0.00002 0.00010 0.00025 0.00277 0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -1.01392 -0.75835 -0.60950 -0.48839 -0.47479 1 1 C 1S -0.00536 -0.17712 0.08001 -0.01815 -0.02032 2 2S 0.01024 0.34188 -0.15521 0.03356 0.03805 3 2PX 0.00254 -0.04166 -0.12063 0.03848 0.11977 4 2PY 0.01423 0.02594 0.05814 -0.25556 -0.15126 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00542 0.30577 -0.18231 0.05105 0.08208 7 3PX 0.01615 -0.00200 -0.03591 -0.00978 0.06576 8 3PY 0.00828 0.00055 0.01411 -0.10945 -0.05810 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00167 0.00054 0.00510 -0.00492 -0.00250 11 4YY 0.00447 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0.71412 4 2PY 0.71628 5 2PZ 0.72637 6 3S 0.64671 7 3PX 0.31502 8 3PY 0.32603 9 3PZ 0.37295 10 4XX 0.00266 11 4YY -0.00196 12 4ZZ 0.00605 13 4XY 0.00922 14 4XZ 0.00134 15 4YZ 0.00975 16 2 C 1S 1.99201 17 2S 0.73457 18 2PX 0.66458 19 2PY 0.75849 20 2PZ 0.49319 21 3S 0.28996 22 3PX 0.11391 23 3PY 0.04781 24 3PZ 0.27476 25 4XX 0.00444 26 4YY 0.01737 27 4ZZ -0.02956 28 4XY 0.04965 29 4XZ 0.01189 30 4YZ 0.02109 31 3 O 1S 1.99243 32 2S 0.90872 33 2PX 0.84790 34 2PY 1.00107 35 2PZ 1.07866 36 3S 0.95464 37 3PX 0.42661 38 3PY 0.59125 39 3PZ 0.72596 40 4XX 0.01554 41 4YY 0.00574 42 4ZZ -0.01156 43 4XY 0.01402 44 4XZ 0.00221 45 4YZ 0.00300 46 4 H 1S 0.46447 47 2S 0.12714 48 5 O 1S 1.99252 49 2S 0.90605 50 2PX 1.10535 51 2PY 0.92538 52 2PZ 0.84677 53 3S 1.02180 54 3PX 0.66510 55 3PY 0.42809 56 3PZ 0.56380 57 4XX -0.01289 58 4YY 0.00017 59 4ZZ -0.00940 60 4XY 0.00716 61 4XZ 0.00039 62 4YZ 0.01045 63 6 H 1S 0.52237 64 2S 0.29140 65 7 H 1S 0.51897 66 2S 0.29511 67 8 H 1S 0.51897 68 2S 0.29511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260582 0.348077 -0.104474 0.010928 -0.075649 0.364759 2 C 0.348077 4.293544 0.269319 -0.005228 0.602458 -0.026019 3 O -0.104474 0.269319 8.256968 0.213971 -0.088022 0.003294 4 H 0.010928 -0.005228 0.213971 0.361100 0.011823 -0.000320 5 O -0.075649 0.602458 -0.088022 0.011823 7.995036 0.002812 6 H 0.364759 -0.026019 0.003294 -0.000320 0.002812 0.513638 7 H 0.355551 -0.018991 0.002577 -0.000330 0.001144 -0.022195 8 H 0.355551 -0.018991 0.002577 -0.000330 0.001144 -0.022195 7 8 1 C 0.355551 0.355551 2 C -0.018991 -0.018991 3 O 0.002577 0.002577 4 H -0.000330 -0.000330 5 O 0.001144 0.001144 6 H -0.022195 -0.022195 7 H 0.520503 -0.024177 8 H -0.024177 0.520503 Mulliken charges: 1 1 C -0.515324 2 C 0.555831 3 O -0.556209 4 H 0.408387 5 O -0.450746 6 H 0.186227 7 H 0.185918 8 H 0.185918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042738 2 C 0.555831 3 O -0.147823 5 O -0.450746 Electronic spatial extent (au): = 253.6899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4020 Y= -1.5265 Z= 0.0000 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8194 YY= -26.6431 ZZ= -22.6900 XY= -3.7075 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2314 YY= -3.5922 ZZ= 0.3608 XY= -3.7075 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1972 YYY= -3.1672 ZZZ= 0.0000 XYY= -1.6523 XXY= 5.2369 XXZ= 0.0000 XZZ= -1.2551 YZZ= 0.3608 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2624 YYYY= -138.6080 ZZZZ= -25.1725 XXXY= 5.6540 XXXZ= 0.0000 YYYX= 10.3038 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8805 XXZZ= -28.6946 YYZZ= -24.3654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.2062 N-N= 1.207320087755D+02 E-N=-7.784188544327D+02 KE= 2.270708367588D+02 Symmetry A' KE= 2.167864578383D+02 Symmetry A" KE= 1.028437892043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.195664 29.026844 2 O -19.139059 29.027269 3 O -10.323641 15.887357 4 O -10.200586 15.880621 5 O -1.104131 2.490772 6 O -1.013916 2.837448 7 O -0.758353 1.483245 8 O -0.609502 1.866076 9 O -0.488388 2.023175 10 O -0.474794 1.995800 11 O -0.467075 1.297491 12 O -0.412431 1.203460 13 O -0.393212 2.259404 14 O -0.391966 1.487850 15 O -0.318421 2.356848 16 O -0.275418 2.411759 17 V 0.009791 2.087596 18 V 0.074278 1.291061 19 V 0.115428 1.024488 20 V 0.156151 0.997805 21 V 0.169801 1.071022 22 V 0.213887 2.194044 23 V 0.288705 2.183068 24 V 0.331904 1.888301 25 V 0.522522 1.860983 26 V 0.540938 2.243905 27 V 0.583083 2.126493 28 V 0.603849 2.001030 29 V 0.620308 1.890380 30 V 0.670778 3.193019 31 V 0.761102 2.830384 32 V 0.787984 2.709324 33 V 0.845395 2.634327 34 V 0.856572 2.469996 35 V 0.889917 2.648467 36 V 0.929819 3.428195 37 V 0.933480 2.703971 38 V 0.969832 2.848756 39 V 1.034030 3.376237 40 V 1.067332 2.941583 41 V 1.089100 2.749861 42 V 1.333293 2.695041 43 V 1.375814 2.542467 44 V 1.400802 2.607783 45 V 1.487571 2.843151 46 V 1.575423 2.919033 47 V 1.713968 2.826182 48 V 1.737581 3.181929 49 V 1.798180 2.845302 50 V 1.801948 3.139249 51 V 1.839714 3.029166 52 V 1.895255 3.486469 53 V 1.976655 3.245209 54 V 2.044328 3.461854 55 V 2.188092 3.538163 56 V 2.211285 3.652493 57 V 2.316229 3.769434 58 V 2.437246 3.721453 59 V 2.457796 3.962499 60 V 2.640128 3.896431 61 V 2.687095 4.872073 62 V 2.810500 4.633921 63 V 2.952403 5.109020 64 V 3.063682 4.748324 65 V 3.787599 10.453958 66 V 4.017738 10.442137 67 V 4.144249 10.572462 68 V 4.430162 10.333502 Total kinetic energy from orbitals= 2.270708367588D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/255156/Gau-20220.EIn" output file "/scratch/webmo-13362/255156/Gau-20220.EOu" message file "/scratch/webmo-13362/255156/Gau-20220.EMs" fchk file "/scratch/webmo-13362/255156/Gau-20220.EFC" mat. el file "/scratch/webmo-13362/255156/Gau-20220.EUF" Writing Wrt12E file "/scratch/webmo-13362/255156/Gau-20220.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2346 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H4O2 acetic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.20055 2 C 1 s Val( 2s) 1.14572 -0.22134 3 C 1 s Ryd( 3s) 0.00028 1.38168 4 C 1 s Ryd( 4s) 0.00002 4.12715 5 C 1 px Val( 2p) 1.18818 -0.09984 6 C 1 px Ryd( 3p) 0.00154 0.60727 7 C 1 py Val( 2p) 1.18958 -0.09941 8 C 1 py Ryd( 3p) 0.00113 0.60114 9 C 1 pz Val( 2p) 1.25716 -0.10967 10 C 1 pz Ryd( 3p) 0.00022 0.61403 11 C 1 dxy Ryd( 3d) 0.00129 2.18480 12 C 1 dxz Ryd( 3d) 0.00024 1.75026 13 C 1 dyz Ryd( 3d) 0.00125 2.14287 14 C 1 dx2y2 Ryd( 3d) 0.00050 1.99549 15 C 1 dz2 Ryd( 3d) 0.00097 2.08285 16 C 2 s Cor( 1s) 2.00000 -10.32361 17 C 2 s Val( 2s) 0.79492 -0.11954 18 C 2 s Ryd( 3s) 0.00392 1.48517 19 C 2 s Ryd( 4s) 0.00033 3.19470 20 C 2 px Val( 2p) 0.78537 -0.01379 21 C 2 px Ryd( 3p) 0.00716 0.69977 22 C 2 py Val( 2p) 0.79128 0.05379 23 C 2 py Ryd( 3p) 0.02035 0.69867 24 C 2 pz Val( 2p) 0.75864 -0.12817 25 C 2 pz Ryd( 3p) 0.00194 0.56570 26 C 2 dxy Ryd( 3d) 0.00411 2.57065 27 C 2 dxz Ryd( 3d) 0.00141 1.93557 28 C 2 dyz Ryd( 3d) 0.00241 2.11964 29 C 2 dx2y2 Ryd( 3d) 0.00266 2.41298 30 C 2 dz2 Ryd( 3d) 0.00043 2.27982 31 O 3 s Cor( 1s) 2.00000 -19.19561 32 O 3 s Val( 2s) 1.69659 -0.76650 33 O 3 s Ryd( 3s) 0.00128 1.67634 34 O 3 s Ryd( 4s) 0.00007 3.67712 35 O 3 px Val( 2p) 1.45647 -0.31407 36 O 3 px Ryd( 3p) 0.00148 1.13719 37 O 3 py Val( 2p) 1.73083 -0.34103 38 O 3 py Ryd( 3p) 0.00083 1.14695 39 O 3 pz Val( 2p) 1.82081 -0.32950 40 O 3 pz Ryd( 3p) 0.00072 0.94742 41 O 3 dxy Ryd( 3d) 0.00299 2.36823 42 O 3 dxz Ryd( 3d) 0.00055 1.86631 43 O 3 dyz Ryd( 3d) 0.00205 1.75591 44 O 3 dx2y2 Ryd( 3d) 0.00228 2.12424 45 O 3 dz2 Ryd( 3d) 0.00189 2.11039 46 H 4 s Val( 1s) 0.49971 0.11610 47 H 4 s Ryd( 2s) 0.00347 0.64550 48 O 5 s Cor( 1s) 2.00000 -19.13895 49 O 5 s Val( 2s) 1.70644 -0.66958 50 O 5 s Ryd( 3s) 0.00054 1.87291 51 O 5 s Ryd( 4s) 0.00006 3.53656 52 O 5 px Val( 2p) 1.83554 -0.25733 53 O 5 px Ryd( 3p) 0.00200 1.13379 54 O 5 py Val( 2p) 1.59797 -0.28304 55 O 5 py Ryd( 3p) 0.00026 1.29330 56 O 5 pz Val( 2p) 1.43868 -0.24452 57 O 5 pz Ryd( 3p) 0.00043 1.01760 58 O 5 dxy Ryd( 3d) 0.00413 2.14316 59 O 5 dxz Ryd( 3d) 0.00014 1.82028 60 O 5 dyz Ryd( 3d) 0.00419 1.99422 61 O 5 dx2y2 Ryd( 3d) 0.00459 2.38465 62 O 5 dz2 Ryd( 3d) 0.00138 2.02688 63 H 6 s Val( 1s) 0.73937 0.10010 64 H 6 s Ryd( 2s) 0.00086 0.63750 65 H 7 s Val( 1s) 0.73843 0.08427 66 H 7 s Ryd( 2s) 0.00077 0.63751 67 H 8 s Val( 1s) 0.73843 0.08427 68 H 8 s Ryd( 2s) 0.00077 0.63751 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78808 1.99999 4.78063 0.00745 6.78808 C 2 0.82508 2.00000 3.13021 0.04472 5.17492 O 3 -0.71884 2.00000 6.70470 0.01415 8.71884 H 4 0.49682 0.00000 0.49971 0.00347 0.50318 O 5 -0.59636 2.00000 6.57864 0.01773 8.59636 H 6 0.25977 0.00000 0.73937 0.00086 0.74023 H 7 0.26080 0.00000 0.73843 0.00077 0.73920 H 8 0.26080 0.00000 0.73843 0.00077 0.73920 ==================================================================== * Total * 0.00000 7.99999 23.91010 0.08991 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9998% of 8) Valence 23.91010 ( 99.6254% of 24) Natural Minimal Basis 31.91009 ( 99.7190% of 32) Natural Rydberg Basis 0.08991 ( 0.2810% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.63) C 2 [core]2s( 0.79)2p( 2.34)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.70)2p( 5.01)3d( 0.01) H 4 1s( 0.50) O 5 [core]2s( 1.71)2p( 4.87)3d( 0.01) H 6 1s( 0.74) H 7 1s( 0.74) H 8 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 30.33653 1.66347 4 7 0 5 3 3 2 2 1.88 30.33653 1.66347 4 7 0 5 3 3 3 2 1.85 30.77576 1.22424 4 8 0 4 2 2 4 2 1.84 31.14862 0.85138 4 8 0 4 1 2 5 2 1.82 31.52224 0.47776 4 8 0 4 0 2 6 2 1.53 31.52224 0.47776 4 8 0 4 0 2 7 2 1.51 31.52224 0.47776 4 8 0 4 0 2 8 2 1.50 31.02868 0.97132 4 7 0 5 0 3 9 2 1.46 31.02868 0.97132 4 7 0 5 0 3 10 2 1.44 30.47973 1.52027 4 6 0 6 0 3 11 2 1.43 30.47973 1.52027 4 6 0 6 0 3 12 2 1.40 29.90461 2.09539 4 5 0 7 0 3 13 2 1.82 31.52224 0.47776 4 8 0 4 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.52225 ( 98.009% of 24) ================== ============================= Total Lewis 31.52224 ( 98.507% of 32) ----------------------------------------------------- Valence non-Lewis 0.42416 ( 1.325% of 32) Rydberg non-Lewis 0.05360 ( 0.168% of 32) ================== ============================= Total non-Lewis 0.47776 ( 1.493% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97848) LP ( 1) O 3 s( 45.64%)p 1.19( 54.28%)d 0.00( 0.08%) 0.0000 0.6756 0.0040 0.0014 -0.2242 -0.0002 -0.7018 0.0064 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0219 0.0091 6. (1.82348) LP ( 2) O 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0092 0.0000 0.0167 0.0332 0.0000 0.0000 7. (1.97605) LP ( 1) O 5 s( 58.47%)p 0.71( 41.48%)d 0.00( 0.05%) 0.0000 0.7646 0.0083 -0.0002 0.1100 -0.0009 0.6346 0.0007 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0182 0.0123 8. (1.84603) LP ( 2) O 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0050 0.0023 0.0004 -0.9852 -0.0099 0.1647 0.0013 0.0000 0.0000 0.0438 0.0000 0.0000 0.0164 -0.0005 9. (1.98650) BD ( 1) C 1- C 2 ( 51.43%) 0.7172* C 1 s( 26.29%)p 2.80( 73.64%)d 0.00( 0.07%) 0.0000 0.5127 -0.0048 -0.0028 -0.6051 -0.0068 0.6084 0.0061 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0017 -0.0120 ( 48.57%) 0.6969* C 2 s( 39.32%)p 1.54( 60.62%)d 0.00( 0.06%) 0.0000 0.6264 0.0282 -0.0062 0.5680 -0.0033 -0.5323 0.0105 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0057 -0.0053 10. (1.98692) BD ( 1) C 1- H 6 ( 62.91%) 0.7931* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0000 0.5021 0.0002 0.0006 0.7861 0.0016 0.3593 -0.0104 0.0000 0.0000 0.0201 0.0000 0.0000 0.0120 -0.0150 ( 37.09%) 0.6090* H 6 s(100.00%) 1.0000 0.0001 11. (1.97548) BD ( 1) C 1- H 7 ( 62.79%) 0.7924* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0006 0.0009 -0.0859 0.0101 -0.4997 -0.0038 0.7067 -0.0037 0.0038 -0.0087 -0.0214 -0.0068 0.0145 ( 37.21%) 0.6100* H 7 s(100.00%) 1.0000 0.0006 12. (1.97548) BD ( 1) C 1- H 8 ( 62.79%) 0.7924* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0006 0.0009 -0.0859 0.0101 -0.4997 -0.0038 -0.7067 0.0037 0.0038 0.0087 0.0214 -0.0068 0.0145 ( 37.21%) 0.6100* H 8 s(100.00%) 1.0000 0.0006 13. (1.99646) BD ( 1) C 2- O 3 ( 30.94%) 0.5562* C 2 s( 26.58%)p 2.75( 73.18%)d 0.01( 0.24%) 0.0000 0.5155 -0.0080 0.0070 -0.8130 -0.0380 -0.2630 -0.0149 0.0000 0.0000 0.0308 0.0000 0.0000 0.0329 -0.0196 ( 69.06%) 0.8310* O 3 s( 33.64%)p 1.97( 66.21%)d 0.00( 0.16%) 0.0000 0.5800 -0.0008 0.0027 0.7487 0.0054 0.3185 -0.0022 0.0000 0.0000 0.0299 0.0000 0.0000 0.0112 -0.0236 14. (1.99828) BD ( 1) C 2- O 5 ( 33.89%) 0.5821* C 2 s( 34.08%)p 1.93( 65.76%)d 0.00( 0.16%) 0.0000 0.5828 -0.0325 0.0059 0.1082 0.0101 0.8010 0.0648 0.0000 0.0000 0.0076 0.0000 0.0000 -0.0365 -0.0136 ( 66.11%) 0.8131* O 5 s( 41.51%)p 1.40( 58.13%)d 0.01( 0.37%) 0.0000 0.6441 -0.0150 0.0008 -0.1226 0.0028 -0.7524 0.0114 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0504 -0.0284 15. (1.99198) BD ( 2) C 2- O 5 ( 30.82%) 0.5551* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0381 0.0000 0.0078 0.0520 0.0000 0.0000 ( 69.18%) 0.8318* O 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0085 0.0000 -0.0097 -0.0541 0.0000 0.0000 16. (1.98711) BD ( 1) O 3- H 4 ( 75.43%) 0.8685* O 3 s( 20.68%)p 3.82( 79.11%)d 0.01( 0.21%) 0.0000 0.4546 -0.0124 -0.0052 -0.6215 -0.0291 0.6355 -0.0061 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.0266 -0.0248 ( 24.57%) 0.4957* H 4 s(100.00%) 0.9999 -0.0121 ---------------- non-Lewis ---------------------------------------------------- 17. (0.05581) BD*( 1) C 1- C 2 ( 48.57%) 0.6969* C 1 s( 26.29%)p 2.80( 73.64%)d 0.00( 0.07%) 0.0000 -0.5127 0.0048 0.0028 0.6051 0.0068 -0.6084 -0.0061 0.0000 0.0000 0.0245 0.0000 0.0000 -0.0017 0.0120 ( 51.43%) -0.7172* C 2 s( 39.32%)p 1.54( 60.62%)d 0.00( 0.06%) 0.0000 -0.6264 -0.0282 0.0062 -0.5680 0.0033 0.5323 -0.0105 0.0000 0.0000 0.0233 0.0000 0.0000 0.0057 0.0053 18. (0.00377) BD*( 1) C 1- H 6 ( 37.09%) 0.6090* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0000 -0.5021 -0.0002 -0.0006 -0.7861 -0.0016 -0.3593 0.0104 0.0000 0.0000 -0.0201 0.0000 0.0000 -0.0120 0.0150 ( 62.91%) -0.7931* H 6 s(100.00%) -1.0000 -0.0001 19. (0.00532) BD*( 1) C 1- H 7 ( 37.21%) 0.6100* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0006 -0.0009 0.0859 -0.0101 0.4997 0.0038 -0.7067 0.0037 -0.0038 0.0087 0.0214 0.0068 -0.0145 ( 62.79%) -0.7924* H 7 s(100.00%) -1.0000 -0.0006 20. (0.00532) BD*( 1) C 1- H 8 ( 37.21%) 0.6100* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0006 -0.0009 0.0859 -0.0101 0.4997 0.0038 0.7067 -0.0037 -0.0038 -0.0087 -0.0214 0.0068 -0.0145 ( 62.79%) -0.7924* H 8 s(100.00%) -1.0000 -0.0006 21. (0.10576) BD*( 1) C 2- O 3 ( 69.06%) 0.8310* C 2 s( 26.58%)p 2.75( 73.18%)d 0.01( 0.24%) 0.0000 0.5155 -0.0080 0.0070 -0.8130 -0.0380 -0.2630 -0.0149 0.0000 0.0000 0.0308 0.0000 0.0000 0.0329 -0.0196 ( 30.94%) -0.5562* O 3 s( 33.64%)p 1.97( 66.21%)d 0.00( 0.16%) 0.0000 0.5800 -0.0008 0.0027 0.7487 0.0054 0.3185 -0.0022 0.0000 0.0000 0.0299 0.0000 0.0000 0.0112 -0.0236 22. (0.02244) BD*( 1) C 2- O 5 ( 66.11%) 0.8131* C 2 s( 34.08%)p 1.93( 65.76%)d 0.00( 0.16%) 0.0000 0.5828 -0.0325 0.0059 0.1082 0.0101 0.8010 0.0648 0.0000 0.0000 0.0076 0.0000 0.0000 -0.0365 -0.0136 ( 33.89%) -0.5821* O 5 s( 41.51%)p 1.40( 58.13%)d 0.01( 0.37%) 0.0000 0.6441 -0.0150 0.0008 -0.1226 0.0028 -0.7524 0.0114 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0504 -0.0284 23. (0.21066) BD*( 2) C 2- O 5 ( 69.18%) 0.8318* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0381 0.0000 0.0078 0.0520 0.0000 0.0000 ( 30.82%) -0.5551* O 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0085 0.0000 -0.0097 -0.0541 0.0000 0.0000 24. (0.01508) BD*( 1) O 3- H 4 ( 24.57%) 0.4957* O 3 s( 20.68%)p 3.82( 79.11%)d 0.01( 0.21%) 0.0000 -0.4546 0.0124 0.0052 0.6215 0.0291 -0.6355 0.0061 0.0000 0.0000 0.0280 0.0000 0.0000 0.0266 0.0248 ( 75.43%) -0.8685* H 4 s(100.00%) -0.9999 0.0121 25. (0.00194) RY ( 1) C 1 s( 1.72%)p56.19( 96.87%)d 0.81( 1.40%) 0.0000 -0.0018 0.1311 0.0070 0.0060 0.7725 0.0099 0.6097 0.0000 0.0000 -0.0403 0.0000 0.0000 -0.1110 0.0095 26. (0.00064) RY ( 2) C 1 s( 29.74%)p 1.61( 47.88%)d 0.75( 22.38%) 0.0000 -0.0051 0.5452 0.0111 -0.0095 0.4066 0.0023 -0.5598 0.0000 0.0000 -0.1428 0.0000 0.0000 0.4510 -0.0061 27. (0.00033) RY ( 3) C 1 s( 0.00%)p 1.00( 53.87%)d 0.86( 46.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.7338 0.0000 -0.3678 0.5710 0.0000 0.0000 28. (0.00014) RY ( 4) C 1 s( 35.55%)p 0.27( 9.48%)d 1.55( 54.97%) 0.0000 0.0044 0.5901 -0.0851 0.0226 -0.2866 0.0003 0.1103 0.0000 0.0000 -0.5467 0.0000 0.0000 -0.4870 0.1163 29. (0.00005) RY ( 5) C 1 s( 20.95%)p 1.84( 38.55%)d 1.93( 40.50%) 30. (0.00004) RY ( 6) C 1 s( 0.00%)p 1.00( 22.90%)d 3.37( 77.10%) 31. (0.00002) RY ( 7) C 1 s( 28.99%)p 0.09( 2.60%)d 2.36( 68.41%) 32. (0.00000) RY ( 8) C 1 s( 14.27%)p 0.08( 1.18%)d 5.92( 84.55%) 33. (0.00000) RY ( 9) C 1 s( 68.78%)p 0.05( 3.63%)d 0.40( 27.59%) 34. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 23.33%)d 3.29( 76.67%) 35. (0.02085) RY ( 1) C 2 s( 5.90%)p15.86( 93.56%)d 0.09( 0.54%) 0.0000 0.0299 0.2399 0.0236 0.0315 -0.3121 0.0637 -0.9128 0.0000 0.0000 0.0226 0.0000 0.0000 0.0662 -0.0215 36. (0.00972) RY ( 2) C 2 s( 7.71%)p 6.84( 52.74%)d 5.13( 39.55%) 0.0000 0.0221 0.2764 -0.0135 -0.0528 0.6953 0.0029 -0.2027 0.0000 0.0000 -0.5537 0.0000 0.0000 -0.2923 0.0590 37. (0.00325) RY ( 3) C 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0456 0.0050 0.0000 0.6146 0.7875 0.0000 0.0000 38. (0.00235) RY ( 4) C 2 s( 25.42%)p 0.64( 16.39%)d 2.29( 58.19%) 0.0000 0.0013 0.4847 0.1388 0.0075 0.4046 -0.0002 0.0108 0.0000 0.0000 0.7547 0.0000 0.0000 -0.0446 -0.1017 39. (0.00152) RY ( 5) C 2 s( 0.00%)p 1.00( 65.65%)d 0.52( 34.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0462 0.8089 0.0000 0.4608 -0.3621 0.0000 0.0000 40. (0.00111) RY ( 6) C 2 s( 1.42%)p 4.15( 5.88%)d65.32( 92.70%) 0.0000 0.0117 0.1181 0.0104 0.0171 0.2389 0.0337 0.0186 0.0000 0.0000 -0.1532 0.0000 0.0000 0.9502 -0.0229 41. (0.00024) RY ( 7) C 2 s( 87.43%)p 0.09( 7.52%)d 0.06( 5.05%) 0.0000 -0.0105 0.2589 0.8984 -0.0033 -0.2223 0.0021 0.1605 0.0000 0.0000 -0.2207 0.0000 0.0000 -0.0256 -0.0337 42. (0.00008) RY ( 8) C 2 s( 63.15%)p 0.34( 21.29%)d 0.25( 15.56%) 43. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 34.41%)d 1.91( 65.59%) 44. (0.00000) RY (10) C 2 s( 8.99%)p 0.34( 3.06%)d 9.79( 87.96%) 45. (0.00151) RY ( 1) O 3 s( 62.29%)p 0.56( 34.81%)d 0.05( 2.89%) 0.0000 0.0015 0.7862 -0.0697 -0.0056 -0.2747 0.0087 0.5221 0.0000 0.0000 0.1660 0.0000 0.0000 -0.0141 0.0344 46. (0.00062) RY ( 2) O 3 s( 0.00%)p 1.00( 90.68%)d 0.10( 9.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.9522 0.0000 0.2228 0.2089 0.0000 0.0000 47. (0.00056) RY ( 3) O 3 s( 23.63%)p 2.35( 55.45%)d 0.88( 20.91%) 0.0000 -0.0050 0.4690 -0.1278 0.0083 -0.1893 0.0060 -0.7201 0.0000 0.0000 -0.2948 0.0000 0.0000 0.3495 0.0063 48. (0.00005) RY ( 4) O 3 s( 19.78%)p 3.52( 69.61%)d 0.54( 10.62%) 49. (0.00002) RY ( 5) O 3 s( 5.04%)p 5.14( 25.90%)d13.70( 69.06%) 50. (0.00002) RY ( 6) O 3 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 51. (0.00001) RY ( 7) O 3 s( 36.16%)p 0.12( 4.25%)d 1.65( 59.60%) 52. (0.00000) RY ( 8) O 3 s( 44.24%)p 0.19( 8.36%)d 1.07( 47.40%) 53. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 9.22%)d 9.85( 90.78%) 54. (0.00000) RY (10) O 3 s( 8.90%)p 0.23( 2.03%)d10.01( 89.08%) 55. (0.00354) RY ( 1) H 4 s(100.00%) 0.0121 0.9999 56. (0.00192) RY ( 1) O 5 s( 4.52%)p20.97( 94.86%)d 0.14( 0.62%) 0.0000 0.0029 0.1931 0.0892 0.0092 -0.9722 -0.0118 0.0559 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0708 0.0335 57. (0.00044) RY ( 2) O 5 s( 0.00%)p 1.00( 95.10%)d 0.05( 4.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.9751 0.0000 0.2161 0.0486 0.0000 0.0000 58. (0.00011) RY ( 3) O 5 s( 5.21%)p14.20( 73.99%)d 3.99( 20.81%) 0.0000 0.0153 0.2155 0.0737 -0.0179 0.0246 -0.0311 -0.8590 0.0000 0.0000 -0.3365 0.0000 0.0000 0.1858 0.2456 59. (0.00009) RY ( 4) O 5 s( 61.92%)p 0.02( 1.23%)d 0.60( 36.85%) 60. (0.00003) RY ( 5) O 5 s( 27.16%)p 0.35( 9.60%)d 2.33( 63.24%) 61. (0.00001) RY ( 6) O 5 s( 0.00%)p 1.00( 2.84%)d34.17( 97.16%) 62. (0.00001) RY ( 7) O 5 s( 70.19%)p 0.14( 9.95%)d 0.28( 19.86%) 63. (0.00000) RY ( 8) O 5 s( 12.65%)p 0.32( 4.06%)d 6.58( 83.29%) 64. (0.00000) RY ( 9) O 5 s( 0.00%)p 1.00( 2.36%)d41.32( 97.64%) 65. (0.00000) RY (10) O 5 s( 18.37%)p 0.38( 6.93%)d 4.07( 74.70%) 66. (0.00086) RY ( 1) H 6 s(100.00%) -0.0001 1.0000 67. (0.00077) RY ( 1) H 7 s(100.00%) -0.0006 1.0000 68. (0.00077) RY ( 1) H 8 s(100.00%) -0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 3 -- -- 90.0 253.8 -- -- -- -- 6. LP ( 2) O 3 -- -- 179.5 67.3 -- -- -- -- 7. LP ( 1) O 5 -- -- 90.0 80.1 -- -- -- -- 8. LP ( 2) O 5 -- -- 90.0 171.1 -- -- -- -- 9. BD ( 1) C 1- C 2 90.0 134.7 -- -- -- 90.0 316.0 1.2 13. BD ( 1) C 2- O 3 90.0 203.4 90.0 199.2 4.2 -- -- -- 15. BD ( 2) C 2- O 5 90.0 80.9 2.1 80.4 87.9 0.6 259.8 89.4 16. BD ( 1) O 3- H 4 90.0 129.2 90.0 134.0 4.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 17. BD*( 1) C 1- C 2 0.57 0.92 0.020 5. LP ( 1) O 3 22. BD*( 1) C 2- O 5 6.42 1.15 0.077 5. LP ( 1) O 3 35. RY ( 1) C 2 1.76 1.24 0.042 5. LP ( 1) O 3 38. RY ( 4) C 2 1.18 2.70 0.051 6. LP ( 2) O 3 23. BD*( 2) C 2- O 5 47.29 0.34 0.114 6. LP ( 2) O 3 37. RY ( 3) C 2 1.78 2.44 0.059 6. LP ( 2) O 3 43. RY ( 9) C 2 0.60 1.81 0.029 7. LP ( 1) O 5 17. BD*( 1) C 1- C 2 1.91 0.93 0.038 7. LP ( 1) O 5 21. BD*( 1) C 2- O 3 1.04 0.90 0.027 7. LP ( 1) O 5 35. RY ( 1) C 2 12.01 1.25 0.109 7. LP ( 1) O 5 41. RY ( 7) C 2 0.60 4.08 0.044 8. LP ( 2) O 5 17. BD*( 1) C 1- C 2 19.86 0.64 0.100 8. LP ( 2) O 5 21. BD*( 1) C 2- O 3 35.83 0.61 0.132 8. LP ( 2) O 5 36. RY ( 2) C 2 3.08 1.66 0.064 8. LP ( 2) O 5 38. RY ( 4) C 2 1.36 2.42 0.051 9. BD ( 1) C 1- C 2 24. BD*( 1) O 3- H 4 2.76 0.98 0.046 9. BD ( 1) C 1- C 2 45. RY ( 1) O 3 0.54 2.09 0.030 9. BD ( 1) C 1- C 2 56. RY ( 1) O 5 1.30 1.79 0.043 10. BD ( 1) C 1- H 6 21. BD*( 1) C 2- O 3 4.43 0.83 0.054 10. BD ( 1) C 1- H 6 22. BD*( 1) C 2- O 5 0.60 1.10 0.023 10. BD ( 1) C 1- H 6 35. RY ( 1) C 2 0.52 1.19 0.022 11. BD ( 1) C 1- H 7 22. BD*( 1) C 2- O 5 1.93 1.10 0.041 11. BD ( 1) C 1- H 7 23. BD*( 2) C 2- O 5 5.39 0.50 0.046 11. BD ( 1) C 1- H 7 39. RY ( 5) C 2 0.62 1.52 0.027 12. BD ( 1) C 1- H 8 22. BD*( 1) C 2- O 5 1.93 1.10 0.041 12. BD ( 1) C 1- H 8 23. BD*( 2) C 2- O 5 5.39 0.50 0.046 12. BD ( 1) C 1- H 8 39. RY ( 5) C 2 0.62 1.52 0.027 13. BD ( 1) C 2- O 3 18. BD*( 1) C 1- H 6 0.91 1.28 0.030 14. BD ( 1) C 2- O 5 17. BD*( 1) C 1- C 2 0.54 1.30 0.024 15. BD ( 2) C 2- O 5 19. BD*( 1) C 1- H 7 1.30 0.82 0.029 15. BD ( 2) C 2- O 5 20. BD*( 1) C 1- H 8 1.30 0.82 0.029 15. BD ( 2) C 2- O 5 23. BD*( 2) C 2- O 5 0.88 0.39 0.017 15. BD ( 2) C 2- O 5 46. RY ( 2) O 3 0.51 1.37 0.024 16. BD ( 1) O 3- H 4 17. BD*( 1) C 1- C 2 4.48 1.08 0.062 16. BD ( 1) O 3- H 4 22. BD*( 1) C 2- O 5 1.51 1.31 0.040 16. BD ( 1) O 3- H 4 35. RY ( 1) C 2 0.80 1.40 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.20055 2. CR ( 1) C 2 2.00000 -10.32361 3. CR ( 1) O 3 2.00000 -19.19561 4. CR ( 1) O 5 2.00000 -19.13895 5. LP ( 1) O 3 1.97848 -0.53926 22(v),35(v),38(v),17(v) 6. LP ( 2) O 3 1.82348 -0.33137 23(v),37(v),43(v) 7. LP ( 1) O 5 1.97605 -0.54952 35(v),17(v),21(v),41(v) 8. LP ( 2) O 5 1.84603 -0.25867 21(v),17(v),36(v),38(v) 9. BD ( 1) C 1- C 2 1.98650 -0.58508 24(v),56(v),45(v) 10. BD ( 1) C 1- H 6 1.98692 -0.48673 21(v),22(v),35(v) 11. BD ( 1) C 1- H 7 1.97548 -0.48906 23(v),22(v),39(v) 12. BD ( 1) C 1- H 8 1.97548 -0.48906 23(v),22(v),39(v) 13. BD ( 1) C 2- O 3 1.99646 -0.82357 18(v) 14. BD ( 1) C 2- O 5 1.99828 -0.92175 17(g) 15. BD ( 2) C 2- O 5 1.99198 -0.38126 19(v),20(v),23(g),46(v) 16. BD ( 1) O 3- H 4 1.98711 -0.69896 17(v),22(v),35(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.05581 0.37834 18. BD*( 1) C 1- H 6 0.00377 0.45477 19. BD*( 1) C 1- H 7 0.00532 0.43644 20. BD*( 1) C 1- H 8 0.00532 0.43644 21. BD*( 1) C 2- O 3 0.10576 0.34770 22. BD*( 1) C 2- O 5 0.02244 0.61195 23. BD*( 2) C 2- O 5 0.21066 0.01104 24. BD*( 1) O 3- H 4 0.01508 0.39219 25. RY ( 1) C 1 0.00194 0.70741 26. RY ( 2) C 1 0.00064 1.13774 27. RY ( 3) C 1 0.00033 1.27094 28. RY ( 4) C 1 0.00014 1.81760 29. RY ( 5) C 1 0.00005 1.74231 30. RY ( 6) C 1 0.00004 1.68360 31. RY ( 7) C 1 0.00002 2.55284 32. RY ( 8) C 1 0.00000 2.04302 33. RY ( 9) C 1 0.00000 2.96690 34. RY (10) C 1 0.00000 1.54793 35. RY ( 1) C 2 0.02085 0.69873 36. RY ( 2) C 2 0.00972 1.39949 37. RY ( 3) C 2 0.00325 2.11358 38. RY ( 4) C 2 0.00235 2.16430 39. RY ( 5) C 2 0.00152 1.02943 40. RY ( 6) C 2 0.00111 2.27333 41. RY ( 7) C 2 0.00024 3.52849 42. RY ( 8) C 2 0.00008 1.03931 43. RY ( 9) C 2 0.00000 1.47490 44. RY (10) C 2 0.00000 2.19583 45. RY ( 1) O 3 0.00151 1.50249 46. RY ( 2) O 3 0.00062 0.99182 47. RY ( 3) O 3 0.00056 1.52815 48. RY ( 4) O 3 0.00005 1.26837 49. RY ( 5) O 3 0.00002 2.11247 50. RY ( 6) O 3 0.00002 1.74512 51. RY ( 7) O 3 0.00001 2.51397 52. RY ( 8) O 3 0.00000 2.83841 53. RY ( 9) O 3 0.00000 1.83458 54. RY (10) O 3 0.00000 2.47499 55. RY ( 1) H 4 0.00354 0.63744 56. RY ( 1) O 5 0.00192 1.20496 57. RY ( 2) O 5 0.00044 1.04045 58. RY ( 3) O 5 0.00011 1.51015 59. RY ( 4) O 5 0.00009 2.67279 60. RY ( 5) O 5 0.00003 2.15960 61. RY ( 6) O 5 0.00001 1.80161 62. RY ( 7) O 5 0.00001 1.77047 63. RY ( 8) O 5 0.00000 2.24939 64. RY ( 9) O 5 0.00000 1.99058 65. RY (10) O 5 0.00000 2.82105 66. RY ( 1) H 6 0.00086 0.63744 67. RY ( 1) H 7 0.00077 0.63717 68. RY ( 1) H 8 0.00077 0.63717 ------------------------------- Total Lewis 31.52224 ( 98.5070%) Valence non-Lewis 0.42416 ( 1.3255%) Rydberg non-Lewis 0.05360 ( 0.1675%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 5 2 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 D 2 5 S 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1237772 words of 99973956 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 23 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.05 kcal/mol for reference 2 Reference 1: rho*=0.47776, f(w)=0.91159 converged after 53 iterations Reference 2: rho*=0.85138, f(w)=0.95002 converged after 23 iterations Multi-ref( 2): D(W)=0.06146, F(W)=0.06469 converged after 227 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.73798 0.47776 0.04161 0.91159 0.94568 0.94568 2 0.26202 0.85138 0.10061 0.95002 0.96016 0.96016 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 1 1 2. C 1 0 1 0 2 0 0 0 3. O 0 1 2 1 0 0 0 0 4. H 0 0 1 0 0 0 0 0 5. O 0 2 0 0 2 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 66.81 2*(2) 22.29 C 2- O 3, ( C 2- O 5), ( O 3), O 5 3 (2) 3.94 ( C 2- O 3), C 2- O 5, O 3, ( O 5) 4 (2) 2.30 ( C 1- C 2), C 2- O 5, C 1, ( O 5) 5 0.96 C 1- C 2, ( C 1- H 7), ( C 2- O 5), O 5 6 0.96 C 1- C 2, ( C 1- H 8), ( C 2- O 5), O 5 7 0.68 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 8 0.52 ( C 1- C 2), C 2- O 3, ( O 3- H 4), H 4 9 0.33 C 2- O 3, ( C 2- O 5), ( O 3- H 4), O 5 10 0.29 C 2- O 3, C 2- O 3, ( C 2- O 5), ( C 2- O 5), ( O 3), ( O 3), O 5, O 5 11 0.27 C 1- C 2, ( C 1- H 6), ( C 2- O 3), O 3 12 0.19 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 5), ( O 3- H 4), ( O 3), H 4, O 5 13 0.13 C 1- C 2, ( C 1- H 7), ( C 2- O 5), H 7 14 0.13 C 1- C 2, ( C 1- H 8), ( C 2- O 5), H 8 15 0.12 C 1- C 2, ( C 1- H 6), ( C 2- O 5), O 5 16 0.11 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 5), ( O 3- H 4), C 1, ( O 3), O 5 17 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0308 0.9877 0.0000 0.0000 0.0000 0.9961 0.9891 0.9891 c --- 0.9347 0.0000 0.0000 0.0000 0.7389 0.7361 0.7361 i --- 0.0530 0.0000 0.0000 0.0000 0.2571 0.2530 0.2530 2. C t 0.9877 0.0000 1.2078 0.0000 1.8045 0.0000 0.0000 0.0000 c 0.9347 --- 0.6336 0.0000 1.0936 0.0000 0.0000 0.0000 i 0.0530 --- 0.5742 0.0000 0.7109 0.0000 0.0000 0.0000 3. O t 0.0000 1.2078 1.8037 0.9886 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6336 --- 0.4858 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5742 --- 0.5028 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9886 0.0071 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4858 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5028 --- 0.0000 0.0000 0.0000 0.0000 5. O t 0.0000 1.8045 0.0000 0.0000 2.1929 0.0000 0.0000 0.0000 c 0.0000 1.0936 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.7109 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7389 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2571 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 c 0.7361 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2530 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 c 0.7361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9621 3.1459 0.8162 2. C 4.0000 2.6619 1.3381 3. O 2.1963 1.1194 1.0769 4. H 0.9886 0.4858 0.5028 5. O 1.8045 1.0936 0.7109 6. H 0.9961 0.7389 0.2571 7. H 0.9891 0.7361 0.2530 8. H 0.9891 0.7361 0.2530 $NRTSTR STR ! Wgt = 66.81% LONE 3 2 5 2 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 D 2 5 S 3 4 END END STR ! Wgt = 22.29% LONE 3 1 5 3 END BOND S 1 2 S 1 6 S 1 7 S 1 8 D 2 3 S 2 5 S 3 4 END END $END Maximum scratch memory used by NBO was 1531089 words (11.68 MB) Maximum scratch memory used by G09NBO was 31932 words (0.24 MB) Read Unf file /scratch/webmo-13362/255156/Gau-20220.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H4O2 acetic acid NAtoms= 8 NBasis= 68 NBsUse= 68 ICharg= 0 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -229.081786788 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\17-Apr-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C2H4O2 acetic acid\\0,1\C\C,1,1.508149478\O,2,1.358791363,1,111.362734 2\H,3,0.975710432,2,105.8626906,1,180.,0\O,2,1.210050285,1,126.1801338 ,3,180.,0\H,1,1.090099882,2,109.4987922,3,180.,0\H,1,1.09497577,2,110. 0090311,3,-59.01030885,0\H,1,1.09497577,2,110.0090311,3,59.01030885,0\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-229.0817868\RMSD=3.062e-09\Di pole=0.5350678,0.,-0.3153023\Quadrupole=-2.8671468,0.2682537,2.5988931 ,0.,2.561805,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 17 15:03:16 2018.