Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350752/Gau-6120.inp" -scrdir="/scratch/webmo-13362/350752/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6121. 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 20-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------- Acetic Acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 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 1.50014 B2 1.22128 B3 1.35709 B4 0.98048 B5 1.09236 B6 1.08857 B7 1.09237 A1 126.17126 A2 111.27195 A3 106.53637 A4 109.69417 A5 109.54396 A6 109.69035 D1 -179.98554 D2 179.98972 D3 -120.92006 D4 -0.04267 D5 120.82797 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 1.500143 3 8 0 0.985887 0.000000 2.220944 4 8 0 -1.264631 -0.000319 1.992489 5 1 0 -1.183686 -0.000468 2.969621 6 1 0 -0.528468 0.882305 -0.368126 7 1 0 1.025853 0.000764 -0.364160 8 1 0 -0.527066 -0.883181 -0.368060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500143 0.000000 3 O 2.429931 1.221281 0.000000 4 O 2.359938 1.357091 2.262084 0.000000 5 H 3.196836 1.886923 2.295117 0.980479 0.000000 6 H 1.092363 2.132644 3.126502 2.625541 3.514136 7 H 1.088571 2.127910 2.585413 3.286353 3.999520 8 H 1.092371 2.132602 3.126016 2.625955 3.514320 6 7 8 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.765486 1.786877 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393391 -0.103092 0.000007 2 6 0 -0.089695 0.122484 -0.000088 3 8 0 -0.654053 1.205548 0.000020 4 8 0 -0.766605 -1.053735 0.000003 5 1 0 -1.720455 -0.826778 0.000102 6 1 0 1.677941 -0.680779 -0.882357 7 1 0 1.907667 0.856339 -0.000574 8 1 0 1.677936 -0.679637 0.883129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1914345 9.4663145 5.2972839 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 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 **** 5 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 **** 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 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 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 120.6239573621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.393391 -0.103092 0.000007 2 C 2 1.9255 1.100 -0.089695 0.122484 -0.000088 3 O 3 1.7500 1.100 -0.654053 1.205548 0.000020 4 O 4 1.7500 1.100 -0.766605 -1.053735 0.000003 5 H 5 1.4430 1.100 -1.720455 -0.826778 0.000102 6 H 6 1.4430 1.100 1.677941 -0.680779 -0.882357 7 H 7 1.4430 1.100 1.907667 0.856339 -0.000574 8 H 8 1.4430 1.100 1.677936 -0.679637 0.883129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=6472820. 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. Inv3: Mode=1 IEnd= 2066700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 566 254. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-10 for 739 719. Iteration 2 A*A^-1 deviation from unit magnitude is 6.00D-15 for 206. Iteration 2 A*A^-1 deviation from orthogonality is 4.78D-15 for 721 59. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 84. Iteration 2 A^-1*A deviation from orthogonality is 4.49D-16 for 696 489. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815377916 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully in-core method, ICMem= 12140708. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2408973697D-01 E2= -0.8070219343D-01 alpha-beta T2 = 0.1335506311D+00 E2= -0.4486265703D+00 beta-beta T2 = 0.2408973697D-01 E2= -0.8070219343D-01 ANorm= 0.1087074103D+01 E2 = -0.6100309571D+00 EUMP2 = -0.22842540887308D+03 ********************************************************************** 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 -- -20.62071 -20.56302 -11.39977 -11.24007 -1.45984 Alpha occ. eigenvalues -- -1.35715 -1.02316 -0.81743 -0.70588 -0.67560 Alpha occ. eigenvalues -- -0.64491 -0.58026 -0.56650 -0.55449 -0.48232 Alpha occ. eigenvalues -- -0.45637 Alpha virt. eigenvalues -- 0.17690 0.23327 0.26695 0.31230 0.33286 Alpha virt. eigenvalues -- 0.39784 0.47039 0.50769 0.73693 0.76568 Alpha virt. eigenvalues -- 0.80771 0.82004 0.83240 0.91348 0.99854 Alpha virt. eigenvalues -- 1.05569 1.09320 1.12309 1.15461 1.20537 Alpha virt. eigenvalues -- 1.21108 1.23716 1.31632 1.32403 1.34331 Alpha virt. eigenvalues -- 1.59984 1.63516 1.65835 1.75041 1.83290 Alpha virt. eigenvalues -- 2.00403 2.02756 2.08840 2.09228 2.12867 Alpha virt. eigenvalues -- 2.19938 2.28559 2.35281 2.51956 2.54637 Alpha virt. eigenvalues -- 2.64238 2.76486 2.78585 2.96364 3.03736 Alpha virt. eigenvalues -- 3.16345 3.30748 3.41596 4.20309 4.42193 Alpha virt. eigenvalues -- 4.56293 4.84447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62071 -20.56302 -11.39977 -11.24007 -1.45984 1 1 C 1S 0.00000 0.00000 0.00192 0.99570 -0.01577 2 2S 0.00005 0.00001 -0.00002 0.02885 0.03067 3 2PX -0.00001 -0.00001 0.00010 -0.00042 -0.02568 4 2PY -0.00002 -0.00003 -0.00002 -0.00005 0.00187 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00029 -0.00019 0.00466 -0.01572 0.00150 7 3PX 0.00004 0.00016 -0.00248 0.00119 0.00256 8 3PY 0.00018 0.00004 0.00016 -0.00015 -0.00086 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00002 -0.00048 -0.00189 0.00769 11 4YY 0.00000 -0.00002 -0.00019 -0.00190 -0.00030 12 4ZZ -0.00002 -0.00001 -0.00013 -0.00189 0.00009 13 4XY -0.00003 0.00006 0.00004 0.00004 -0.00129 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 0.00000 0.00000 0.99591 -0.00228 -0.11334 17 2S 0.00039 0.00049 0.02580 0.00007 0.21983 18 2PX -0.00015 0.00002 -0.00088 0.00005 -0.08902 19 2PY -0.00027 -0.00003 -0.00043 0.00000 0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00006 -0.00035 -0.00628 0.00350 0.05019 22 3PX -0.00037 0.00040 -0.00456 0.00258 0.02391 23 3PY 0.00031 -0.00042 0.00178 0.00042 -0.00249 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00020 -0.00112 -0.00065 -0.00334 26 4YY -0.00006 -0.00064 -0.00048 -0.00033 0.02257 27 4ZZ -0.00005 -0.00003 -0.00228 -0.00014 -0.01852 28 4XY -0.00005 0.00034 -0.00021 0.00007 0.00221 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 -0.00030 0.99468 -0.00026 -0.00001 -0.10676 32 2S 0.00004 0.02100 0.00069 -0.00010 0.23456 33 2PX 0.00002 0.00067 0.00008 -0.00002 0.03112 34 2PY 0.00004 -0.00136 -0.00028 0.00000 -0.08083 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00036 0.00454 -0.00356 0.00014 0.21121 37 3PX 0.00001 -0.00002 -0.00016 -0.00027 0.00649 38 3PY 0.00011 0.00000 0.00200 -0.00032 -0.03464 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00386 0.00032 -0.00004 -0.00091 41 4YY -0.00005 -0.00368 -0.00007 0.00012 0.01102 42 4ZZ 0.00000 -0.00413 0.00043 -0.00014 -0.00083 43 4XY -0.00002 -0.00014 -0.00002 -0.00002 -0.00511 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 O 1S 0.99464 0.00030 -0.00009 -0.00005 -0.15902 47 2S 0.02119 -0.00004 0.00061 -0.00035 0.35864 48 2PX -0.00047 0.00001 -0.00002 -0.00011 -0.00671 49 2PY 0.00116 -0.00004 0.00017 -0.00004 0.08681 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00405 0.00014 -0.00140 0.00124 0.33203 52 3PX 0.00034 0.00000 0.00015 0.00051 -0.00799 53 3PY -0.00052 0.00008 -0.00174 0.00045 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00415 0.00004 0.00000 -0.00006 0.01616 56 4YY -0.00409 -0.00008 -0.00054 -0.00009 0.01558 57 4ZZ -0.00395 -0.00007 0.00050 -0.00028 -0.00118 58 4XY -0.00003 0.00006 -0.00039 0.00008 0.00149 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00043 -0.00002 0.00031 0.00003 0.08303 62 2S -0.00026 -0.00002 0.00005 0.00029 -0.00543 63 6 H 1S 0.00003 0.00002 -0.00019 0.00016 0.00573 64 2S -0.00003 -0.00002 0.00025 0.00259 0.00082 65 7 H 1S -0.00002 0.00001 -0.00013 0.00018 0.00557 66 2S -0.00015 -0.00007 0.00020 0.00246 -0.00109 67 8 H 1S 0.00003 0.00002 -0.00019 0.00016 0.00573 68 2S -0.00003 -0.00002 0.00025 0.00259 0.00082 6 7 8 9 10 O O O O O Eigenvalues -- -1.35715 -1.02316 -0.81743 -0.70588 -0.67560 1 1 C 1S -0.00425 -0.17384 0.07652 -0.00072 -0.03267 2 2S 0.00817 0.32528 -0.13603 0.00147 0.05545 3 2PX -0.00557 -0.05397 -0.13560 0.02147 0.20862 4 2PY 0.01125 0.00054 -0.01727 -0.09190 -0.11569 5 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00004 6 3S -0.00200 0.31040 -0.20134 -0.00116 0.13668 7 3PX 0.00513 -0.00555 -0.02826 -0.00530 0.07371 8 3PY 0.01174 0.00208 -0.00479 -0.05599 -0.05366 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 10 4XX 0.00163 0.00997 0.01253 -0.00473 -0.01698 11 4YY 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0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00000 0.00003 -0.00017 -0.00172 0.00000 52 3PX 0.00000 0.00004 0.00001 -0.00002 0.00000 53 3PY 0.00006 -0.00088 -0.00033 -0.00693 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 62 2S -0.00001 0.00020 0.00107 0.00008 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00003 0.00016 0.00002 -0.00008 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00012 0.00032 -0.00009 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00003 0.00016 0.00002 -0.00008 36 37 38 39 40 36 3S 0.64463 37 3PX 0.00000 0.38695 38 3PY 0.00000 0.00000 0.25576 39 3PZ 0.00000 0.00000 0.00000 0.33029 40 4XX 0.00104 0.00000 0.00000 0.00000 0.00100 41 4YY -0.00472 0.00000 0.00000 0.00000 -0.00033 42 4ZZ 0.00142 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 47 2S 0.00015 -0.00006 -0.00076 0.00000 0.00000 48 2PX 0.00003 0.00011 0.00002 0.00000 0.00000 49 2PY -0.00158 -0.00023 -0.00671 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 51 3S 0.00111 -0.00119 -0.01001 0.00000 0.00008 52 3PX 0.00024 0.00065 -0.00001 0.00000 0.00000 53 3PY -0.00914 -0.00156 -0.03054 0.00000 0.00018 54 3PZ 0.00000 0.00000 0.00000 -0.01001 0.00000 55 4XX 0.00003 0.00001 -0.00004 0.00000 0.00000 56 4YY -0.00020 0.00000 0.00011 0.00000 0.00000 57 4ZZ 0.00006 0.00001 0.00015 0.00000 0.00000 58 4XY 0.00001 -0.00004 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 H 1S -0.00029 0.00021 -0.00099 0.00000 0.00000 62 2S 0.00130 0.00505 0.00091 0.00000 -0.00004 63 6 H 1S 0.00001 0.00006 0.00000 -0.00003 0.00000 64 2S 0.00011 0.00156 0.00001 -0.00075 0.00001 65 7 H 1S -0.00005 -0.00043 0.00000 0.00000 0.00000 66 2S 0.00072 0.00240 -0.00047 0.00000 0.00003 67 8 H 1S 0.00001 0.00006 0.00000 -0.00003 0.00000 68 2S 0.00011 0.00156 0.00001 -0.00075 0.00001 41 42 43 44 45 41 4YY 0.00272 42 4ZZ -0.00016 0.00020 43 4XY 0.00000 0.00000 0.00178 44 4XZ 0.00000 0.00000 0.00000 0.00067 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00260 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00019 0.00003 -0.00001 0.00000 0.00000 52 3PX 0.00002 0.00000 -0.00006 0.00000 0.00000 53 3PY -0.00035 0.00013 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00016 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 62 2S -0.00007 -0.00001 0.00006 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 0.00001 0.00000 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00001 0.00000 -0.00001 46 47 48 49 50 46 4 O 1S 2.07813 47 2S -0.04268 0.50900 48 2PX 0.00000 0.00000 0.55793 49 2PY 0.00000 0.00000 0.00000 0.64824 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.76851 51 3S -0.03901 0.41477 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18061 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.22816 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.29689 55 4XX -0.00058 0.01141 0.00000 0.00000 0.00000 56 4YY -0.00031 0.00074 0.00000 0.00000 0.00000 57 4ZZ -0.00030 0.00127 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00103 0.01752 0.07611 0.00445 0.00000 62 2S 0.00077 -0.00942 0.01553 0.00011 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00011 0.00011 0.00000 0.00004 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 0.00010 0.00003 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00011 0.00011 0.00000 0.00004 51 52 53 54 55 51 3S 0.64112 52 3PX 0.00000 0.23519 53 3PY 0.00000 0.00000 0.32369 54 3PZ 0.00000 0.00000 0.00000 0.45844 55 4XX 0.01043 0.00000 0.00000 0.00000 0.00411 56 4YY -0.00219 0.00000 0.00000 0.00000 -0.00027 57 4ZZ 0.00238 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.01409 0.10383 0.00750 0.00000 0.01206 62 2S -0.03813 0.03388 0.00022 0.00000 0.00367 63 6 H 1S -0.00003 -0.00018 0.00001 -0.00013 0.00000 64 2S 0.00125 0.00050 0.00002 0.00028 -0.00005 65 7 H 1S 0.00002 0.00005 0.00001 0.00000 0.00000 66 2S 0.00108 0.00127 0.00039 0.00000 -0.00004 67 8 H 1S -0.00003 -0.00018 0.00001 -0.00013 0.00000 68 2S 0.00125 0.00050 0.00002 0.00028 -0.00005 56 57 58 59 60 56 4YY 0.00286 57 4ZZ -0.00025 0.00046 58 4XY 0.00000 0.00000 0.00242 59 4XZ 0.00000 0.00000 0.00000 0.00009 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 61 5 H 1S 0.00015 -0.00059 0.00274 0.00000 0.00000 62 2S -0.00053 -0.00022 0.00018 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00001 0.00000 61 62 63 64 65 61 5 H 1S 0.16802 62 2S 0.03472 0.02871 63 6 H 1S 0.00000 -0.00001 0.20248 64 2S -0.00001 -0.00021 0.08517 0.09271 65 7 H 1S 0.00000 0.00000 -0.00037 -0.00454 0.20496 66 2S -0.00001 -0.00017 -0.00426 -0.00885 0.08602 67 8 H 1S 0.00000 -0.00001 -0.00032 -0.00447 -0.00037 68 2S -0.00001 -0.00021 -0.00447 -0.01053 -0.00454 66 67 68 66 2S 0.09430 67 8 H 1S -0.00426 0.20248 68 2S -0.00885 0.08516 0.09269 Gross orbital populations: 1 1 1 C 1S 1.99659 2 2S 0.62914 3 2PX 0.66032 4 2PY 0.72438 5 2PZ 0.71350 6 3S 0.67435 7 3PX 0.24314 8 3PY 0.42135 9 3PZ 0.43228 10 4XX 0.01478 11 4YY 0.02044 12 4ZZ 0.02175 13 4XY 0.00788 14 4XZ 0.00272 15 4YZ 0.01151 16 2 C 1S 1.99691 17 2S 0.70337 18 2PX 0.72993 19 2PY 0.66209 20 2PZ 0.37786 21 3S 0.28521 22 3PX 0.12221 23 3PY 0.00008 24 3PZ 0.22146 25 4XX 0.03002 26 4YY 0.04592 27 4ZZ -0.02569 28 4XY 0.04672 29 4XZ 0.00966 30 4YZ 0.02913 31 3 O 1S 1.99556 32 2S 0.90032 33 2PX 1.06654 34 2PY 0.93299 35 2PZ 0.84417 36 3S 0.96884 37 3PX 0.67720 38 3PY 0.53709 39 3PZ 0.66251 40 4XX 0.00326 41 4YY 0.01298 42 4ZZ -0.00047 43 4XY 0.00835 44 4XZ 0.00259 45 4YZ 0.00971 46 4 O 1S 1.99536 47 2S 0.90403 48 2PX 0.85382 49 2PY 0.96088 50 2PZ 1.08211 51 3S 0.91070 52 3PX 0.54356 53 3PY 0.61081 54 3PZ 0.77903 55 4XX 0.03999 56 4YY 0.01476 57 4ZZ 0.00246 58 4XY 0.00900 59 4XZ 0.00012 60 4YZ 0.00476 61 5 H 1S 0.43374 62 2S 0.07982 63 6 H 1S 0.51225 64 2S 0.26605 65 7 H 1S 0.51807 66 2S 0.26978 67 8 H 1S 0.51223 68 2S 0.26603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234573 0.362098 -0.067591 -0.095034 0.006506 0.374759 2 C 0.362098 4.100267 0.587830 0.284225 -0.008833 -0.026970 3 O -0.067591 0.587830 8.171196 -0.081970 0.007439 0.001100 4 O -0.095034 0.284225 -0.081970 8.354431 0.242918 0.001924 5 H 0.006506 -0.008833 0.007439 0.242918 0.266166 -0.000228 6 H 0.374759 -0.026970 0.001100 0.001924 -0.000228 0.465527 7 H 0.384052 -0.036766 0.002528 0.002970 -0.000180 -0.018028 8 H 0.374765 -0.026965 0.001096 0.001921 -0.000228 -0.019792 7 8 1 C 0.384052 0.374765 2 C -0.036766 -0.026965 3 O 0.002528 0.001096 4 O 0.002970 0.001921 5 H -0.000180 -0.000228 6 H -0.018028 -0.019792 7 H 0.471308 -0.018025 8 H -0.018025 0.465493 Mulliken charges: 1 1 C -0.574128 2 C 0.765115 3 O -0.621627 4 O -0.711384 5 H 0.486440 6 H 0.221708 7 H 0.212142 8 H 0.221735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081456 2 C 0.765115 3 O -0.621627 4 O -0.224944 Electronic spatial extent (au): = 254.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0031 Y= -2.0543 Z= 0.0001 Tot= 2.2861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2166 YY= -29.3504 ZZ= -22.8030 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2400 YY= -5.8937 ZZ= 0.6537 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3190 YYY= -2.9279 ZZZ= 0.0018 XYY= 1.9512 XXY= -5.7482 XXZ= 0.0013 XZZ= -0.8762 YZZ= -0.8440 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1108 YYYY= -126.5269 ZZZZ= -25.0305 XXXY= 12.3071 XXXZ= -0.0010 YYYX= 4.8475 YYYZ= 0.0006 ZZZX= 0.0030 ZZZY= -0.0006 XXYY= -42.9583 XXZZ= -29.8778 YYZZ= -23.6603 XXYZ= -0.0013 YYXZ= -0.0029 ZZXY= -1.1578 N-N= 1.206239573621D+02 E-N=-7.777246887174D+02 KE= 2.270798406040D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.620708 29.145080 2 O -20.563016 29.148383 3 O -11.399769 16.014437 4 O -11.240067 16.000957 5 O -1.459837 2.465666 6 O -1.357148 2.784314 7 O -1.023158 1.457410 8 O -0.817434 1.888634 9 O -0.705882 2.273006 10 O -0.675600 1.747165 11 O -0.644908 1.482536 12 O -0.580255 2.027700 13 O -0.566500 1.231954 14 O -0.554490 1.402262 15 O -0.482317 2.165167 16 O -0.456368 2.305249 17 V 0.176900 1.728121 18 V 0.233273 1.051180 19 V 0.266951 0.911185 20 V 0.312295 0.857703 21 V 0.332856 0.960699 22 V 0.397835 1.692606 23 V 0.470391 1.700801 24 V 0.507689 1.864476 25 V 0.736933 1.909930 26 V 0.765681 2.042012 27 V 0.807713 2.203785 28 V 0.820043 2.277518 29 V 0.832398 1.905095 30 V 0.913479 3.030548 31 V 0.998536 2.457904 32 V 1.055685 2.846277 33 V 1.093201 2.816343 34 V 1.123088 2.748092 35 V 1.154606 2.732609 36 V 1.205367 2.749248 37 V 1.211084 3.513943 38 V 1.237155 2.926885 39 V 1.316325 3.589953 40 V 1.324035 2.883071 41 V 1.343306 3.128241 42 V 1.599840 2.851594 43 V 1.635164 2.558482 44 V 1.658351 2.635673 45 V 1.750412 2.815552 46 V 1.832897 2.967328 47 V 2.004026 2.828855 48 V 2.027565 3.115596 49 V 2.088402 2.845451 50 V 2.092284 3.296011 51 V 2.128666 3.018005 52 V 2.199380 3.576297 53 V 2.285589 3.264554 54 V 2.352806 3.487791 55 V 2.519561 3.549183 56 V 2.546372 3.677408 57 V 2.642381 3.784859 58 V 2.764861 3.727227 59 V 2.785848 3.988875 60 V 2.963639 3.890703 61 V 3.037359 4.865779 62 V 3.163452 4.599932 63 V 3.307482 5.156722 64 V 3.415961 4.769150 65 V 4.203087 10.530591 66 V 4.421926 10.555827 67 V 4.562929 10.572549 68 V 4.844470 10.335478 Total kinetic energy from orbitals= 2.270798406040D+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: Acetic Acid Storage needed: 14228 in NPA, 18779 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -11.10209 2 C 1 S Val( 2S) 1.13595 -0.33103 3 C 1 S Ryd( 3S) 0.00032 1.48094 4 C 1 S Ryd( 4S) 0.00001 4.64819 5 C 1 px Val( 2p) 1.08921 -0.08834 6 C 1 px Ryd( 3p) 0.00141 0.75586 7 C 1 py Val( 2p) 1.26150 -0.10161 8 C 1 py Ryd( 3p) 0.00214 0.86727 9 C 1 pz Val( 2p) 1.26065 -0.10764 10 C 1 pz Ryd( 3p) 0.00036 0.81994 11 C 1 dxy Ryd( 3d) 0.00083 2.46879 12 C 1 dxz Ryd( 3d) 0.00015 2.13588 13 C 1 dyz Ryd( 3d) 0.00174 2.40854 14 C 1 dx2y2 Ryd( 3d) 0.00172 2.48302 15 C 1 dz2 Ryd( 3d) 0.00142 2.44443 16 C 2 S Cor( 1S) 1.99948 -11.27753 17 C 2 S Val( 2S) 0.79048 -0.14128 18 C 2 S Ryd( 3S) 0.00497 1.39914 19 C 2 S Ryd( 4S) 0.00038 3.74175 20 C 2 px Val( 2p) 0.87777 0.00968 21 C 2 px Ryd( 3p) 0.00704 0.91421 22 C 2 py Val( 2p) 0.65914 0.12116 23 C 2 py Ryd( 3p) 0.02054 0.87782 24 C 2 pz Val( 2p) 0.61304 -0.00489 25 C 2 pz Ryd( 3p) 0.00235 0.76962 26 C 2 dxy Ryd( 3d) 0.00415 2.79557 27 C 2 dxz Ryd( 3d) 0.00119 2.23686 28 C 2 dyz Ryd( 3d) 0.00343 2.48676 29 C 2 dx2y2 Ryd( 3d) 0.00407 2.93691 30 C 2 dz2 Ryd( 3d) 0.00083 2.64117 31 O 3 S Cor( 1S) 1.99977 -20.29112 32 O 3 S Val( 2S) 1.70529 -1.15727 33 O 3 S Ryd( 3S) 0.00030 2.12746 34 O 3 S Ryd( 4S) 0.00011 3.65337 35 O 3 px Val( 2p) 1.83074 -0.44371 36 O 3 px Ryd( 3p) 0.00168 1.47899 37 O 3 py Val( 2p) 1.66144 -0.43674 38 O 3 py Ryd( 3p) 0.00085 1.63817 39 O 3 pz Val( 2p) 1.52754 -0.33624 40 O 3 pz Ryd( 3p) 0.00041 1.29786 41 O 3 dxy Ryd( 3d) 0.00611 2.52341 42 O 3 dxz Ryd( 3d) 0.00155 2.10243 43 O 3 dyz Ryd( 3d) 0.00555 2.13954 44 O 3 dx2y2 Ryd( 3d) 0.00581 2.40882 45 O 3 dz2 Ryd( 3d) 0.00182 2.29276 46 O 4 S Cor( 1S) 1.99977 -20.41367 47 O 4 S Val( 2S) 1.69170 -1.19310 48 O 4 S Ryd( 3S) 0.00080 1.81796 49 O 4 S Ryd( 4S) 0.00007 3.97229 50 O 4 px Val( 2p) 1.52911 -0.40859 51 O 4 px Ryd( 3p) 0.00120 1.50003 52 O 4 py Val( 2p) 1.69962 -0.48909 53 O 4 py Ryd( 3p) 0.00113 1.33486 54 O 4 pz Val( 2p) 1.86914 -0.50806 55 O 4 pz Ryd( 3p) 0.00089 1.22396 56 O 4 dxy Ryd( 3d) 0.00208 2.70711 57 O 4 dxz Ryd( 3d) 0.00004 2.05179 58 O 4 dyz Ryd( 3d) 0.00246 2.20580 59 O 4 dx2y2 Ryd( 3d) 0.00199 2.65402 60 O 4 dz2 Ryd( 3d) 0.00115 2.57793 61 H 5 S Val( 1S) 0.46848 0.29899 62 H 5 S Ryd( 2S) 0.00187 0.76517 63 H 6 S Val( 1S) 0.74106 0.17068 64 H 6 S Ryd( 2S) 0.00056 0.80758 65 H 7 S Val( 1S) 0.75010 0.17968 66 H 7 S Ryd( 2S) 0.00062 0.80368 67 H 8 S Val( 1S) 0.74104 0.17067 68 H 8 S Ryd( 2S) 0.00056 0.80759 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.75675 1.99932 4.74731 0.01011 6.75675 C 2 1.01117 1.99948 2.94042 0.04893 4.98883 O 3 -0.74896 1.99977 6.72501 0.02419 8.74896 O 4 -0.80116 1.99977 6.78957 0.01182 8.80116 H 5 0.52965 0.00000 0.46848 0.00187 0.47035 H 6 0.25838 0.00000 0.74106 0.00056 0.74162 H 7 0.24927 0.00000 0.75010 0.00062 0.75073 H 8 0.25840 0.00000 0.74104 0.00056 0.74160 ======================================================================= * Total * 0.00000 7.99834 23.90299 0.09867 32.00000 Natural Population -------------------------------------------------------- Core 7.99834 ( 99.9793% of 8) Valence 23.90299 ( 99.5958% of 24) Natural Minimal Basis 31.90133 ( 99.6917% of 32) Natural Rydberg Basis 0.09867 ( 0.3083% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.61)3d( 0.01) C 2 [core]2S( 0.79)2p( 2.15)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.71)2p( 5.02)3d( 0.02) O 4 [core]2S( 1.69)2p( 5.10)3d( 0.01) H 5 1S( 0.47) H 6 1S( 0.74) H 7 1S( 0.75) H 8 1S( 0.74) 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 31.31708 0.68292 4 9 0 3 3 3 0.11 2(2) 1.90 31.31708 0.68292 4 9 0 3 3 3 0.11 3(1) 1.80 31.63504 0.36496 4 8 0 4 0 1 0.11 4(2) 1.80 31.63504 0.36496 4 8 0 4 0 1 0.11 5(1) 1.70 31.63504 0.36496 4 8 0 4 0 1 0.11 6(2) 1.70 31.63504 0.36496 4 8 0 4 0 1 0.11 7(1) 1.60 31.63504 0.36496 4 8 0 4 0 1 0.11 8(2) 1.60 31.63504 0.36496 4 8 0 4 0 1 0.11 9(1) 1.50 30.71430 1.28570 4 6 0 6 0 2 0.70 10(2) 1.50 30.71430 1.28570 4 6 0 6 0 2 0.70 11(1) 1.80 31.63504 0.36496 4 8 0 4 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99834 ( 99.979% of 8) Valence Lewis 23.63670 ( 98.486% of 24) ================== ============================ Total Lewis 31.63504 ( 98.860% of 32) ----------------------------------------------------- Valence non-Lewis 0.31149 ( 0.973% of 32) Rydberg non-Lewis 0.05347 ( 0.167% of 32) ================== ============================ Total non-Lewis 0.36496 ( 1.140% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98835) BD ( 1) C 1 - C 2 ( 50.77%) 0.7126* C 1 s( 25.82%)p 2.87( 74.05%)d 0.01( 0.13%) -0.0002 -0.5080 0.0098 -0.0009 0.8500 0.0192 -0.1327 -0.0018 0.0001 0.0000 0.0088 0.0000 0.0000 -0.0315 0.0162 ( 49.23%) 0.7016* C 2 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.13%) 0.0001 -0.6257 -0.0314 -0.0065 -0.7745 0.0088 0.0778 -0.0063 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0305 0.0117 2. (1.97882) BD ( 1) C 1 - H 6 ( 62.67%) 0.7917* C 1 s( 24.51%)p 3.07( 75.37%)d 0.00( 0.11%) -0.0002 0.4951 0.0024 -0.0003 0.2245 0.0141 -0.4519 0.0047 -0.7063 0.0078 -0.0061 -0.0062 0.0260 -0.0073 0.0175 ( 37.33%) 0.6110* H 6 s(100.00%) 1.0000 0.0003 3. (1.98831) BD ( 1) C 1 - H 7 ( 62.37%) 0.7898* C 1 s( 25.16%)p 2.97( 74.73%)d 0.00( 0.11%) -0.0002 0.5016 0.0016 -0.0002 0.4171 0.0108 0.7570 -0.0116 -0.0005 0.0000 0.0214 0.0000 0.0000 -0.0190 -0.0170 ( 37.63%) 0.6134* H 7 s(100.00%) 1.0000 0.0001 4. (1.97880) BD ( 1) C 1 - H 8 ( 62.67%) 0.7917* C 1 s( 24.51%)p 3.07( 75.38%)d 0.00( 0.11%) -0.0002 0.4951 0.0024 -0.0003 0.2245 0.0141 -0.4510 0.0047 0.7069 -0.0079 -0.0061 0.0062 -0.0260 -0.0073 0.0175 ( 37.33%) 0.6110* H 8 s(100.00%) 1.0000 0.0003 5. (1.99845) BD ( 1) C 2 - O 3 ( 33.28%) 0.5769* C 2 s( 33.71%)p 1.96( 66.08%)d 0.01( 0.20%) 0.0000 0.5796 -0.0352 -0.0025 -0.3966 -0.0282 0.7070 0.0541 -0.0001 0.0000 -0.0372 0.0000 0.0000 -0.0211 -0.0140 ( 66.72%) 0.8168* O 3 s( 42.43%)p 1.35( 57.07%)d 0.01( 0.50%) 0.0000 0.6513 -0.0078 -0.0013 0.3426 0.0036 -0.6732 -0.0101 -0.0002 0.0000 -0.0499 0.0000 0.0000 -0.0373 -0.0336 6. (1.99429) BD ( 2) C 2 - O 3 ( 24.99%) 0.4999* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9965 -0.0553 0.0000 -0.0297 0.0560 0.0000 0.0000 ( 75.01%) 0.8661* O 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9977 -0.0036 0.0000 0.0308 -0.0600 0.0000 0.0000 7. (1.99700) BD ( 1) C 2 - O 4 ( 30.22%) 0.5497* C 2 s( 27.04%)p 2.68( 72.51%)d 0.02( 0.44%) -0.0001 0.5197 -0.0125 -0.0116 -0.4875 -0.0203 -0.6970 -0.0343 0.0000 0.0000 0.0536 0.0000 0.0000 -0.0273 -0.0286 ( 69.78%) 0.8353* O 4 s( 34.52%)p 1.89( 65.37%)d 0.00( 0.11%) 0.0000 0.5875 0.0041 -0.0009 0.4090 0.0046 0.6974 0.0009 -0.0001 0.0000 0.0167 0.0000 0.0000 -0.0237 -0.0165 8. (1.98827) BD ( 1) O 4 - H 5 ( 76.80%) 0.8764* O 4 s( 22.12%)p 3.51( 77.73%)d 0.01( 0.15%) 0.0002 -0.4703 0.0076 -0.0050 0.8734 0.0151 -0.1171 0.0222 -0.0001 0.0000 0.0286 0.0000 0.0000 -0.0182 0.0188 ( 23.20%) 0.4817* H 5 s(100.00%) -1.0000 0.0077 9. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 10. (1.99948) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 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 11. (1.99976) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99977) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97658) LP ( 1) O 3 s( 57.51%)p 0.74( 42.42%)d 0.00( 0.07%) -0.0005 0.7583 0.0045 0.0005 -0.3040 -0.0021 0.5760 0.0060 0.0000 0.0000 0.0194 0.0000 0.0000 0.0141 0.0114 14. (1.89479) LP ( 2) O 3 s( 0.01%)p 1.00( 99.72%)d 0.00( 0.27%) -0.0001 0.0073 -0.0027 -0.0001 0.8870 -0.0042 0.4586 -0.0029 -0.0001 0.0000 -0.0311 0.0000 0.0000 0.0421 0.0001 15. (1.98130) LP ( 1) O 4 s( 43.34%)p 1.31( 56.60%)d 0.00( 0.06%) -0.0002 0.6583 -0.0003 -0.0024 0.2595 -0.0045 -0.7062 0.0006 0.0000 0.0000 0.0138 0.0000 0.0000 0.0171 0.0102 16. (1.87175) LP ( 2) O 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9993 -0.0088 0.0000 -0.0042 0.0361 0.0000 0.0000 17. (0.00209) RY*( 1) C 1 s( 1.85%)p52.14( 96.33%)d 0.99( 1.82%) 0.0000 -0.0017 0.1355 -0.0110 -0.0010 0.2365 0.0173 0.9524 0.0000 -0.0001 -0.1319 0.0000 0.0000 0.0267 0.0088 18. (0.00052) RY*( 2) C 1 s( 27.23%)p 2.55( 69.41%)d 0.12( 3.36%) 0.0000 -0.0068 0.5217 -0.0117 -0.0280 0.7941 0.0010 -0.2504 0.0000 -0.0005 0.1685 0.0003 -0.0002 0.0688 0.0212 19. (0.00030) RY*( 3) C 1 s( 0.00%)p 1.00( 71.45%)d 0.40( 28.55%) 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0005 0.0000 0.0000 0.0245 0.8449 0.0002 -0.4383 0.3056 0.0000 -0.0004 20. (0.00014) RY*( 4) C 1 s( 39.81%)p 0.49( 19.61%)d 1.02( 40.58%) 0.0000 0.0058 0.6193 0.1209 0.0316 -0.4416 0.0008 -0.0057 0.0000 0.0002 -0.0822 0.0001 0.0001 0.6302 -0.0439 21. (0.00004) RY*( 5) C 1 s( 1.01%)p 3.48( 3.52%)d94.26( 95.47%) 22. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.64%)d 4.67( 82.36%) 23. (0.00003) RY*( 7) C 1 s( 39.49%)p 0.17( 6.87%)d 1.36( 53.64%) 24. (0.00000) RY*( 8) C 1 s( 85.78%)p 0.05( 4.41%)d 0.11( 9.81%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.05%)d 8.05( 88.95%) 26. (0.00000) RY*(10) C 1 s( 4.83%)p 0.03( 0.17%)d19.67( 95.00%) 27. (0.02171) RY*( 1) C 2 s( 7.36%)p12.50( 92.02%)d 0.08( 0.62%) 0.0000 0.0276 0.2668 -0.0411 -0.0139 0.3089 0.0682 -0.9055 0.0000 0.0000 0.0766 0.0000 0.0000 0.0042 -0.0173 28. (0.00893) RY*( 2) C 2 s( 13.28%)p 3.85( 51.11%)d 2.68( 35.61%) 0.0000 0.0223 0.3626 0.0300 -0.0558 0.6493 -0.0356 0.2918 0.0000 0.0000 -0.4117 0.0000 0.0000 0.4275 0.0616 29. (0.00391) RY*( 3) C 2 s( 0.00%)p 1.00( 2.17%)d45.04( 97.83%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0606 -0.1343 0.0002 0.0745 0.9863 -0.0001 0.0000 30. (0.00279) RY*( 4) C 2 s( 16.22%)p 1.18( 19.14%)d 3.98( 64.64%) 0.0000 0.0039 0.3871 -0.1112 0.0202 0.3508 0.0129 0.2603 0.0000 0.0000 0.2811 0.0001 -0.0002 -0.7527 -0.0275 31. (0.00152) RY*( 5) C 2 s( 0.00%)p 1.00( 59.44%)d 0.68( 40.56%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0581 0.7688 0.0001 0.6340 0.0604 0.0001 0.0001 32. (0.00121) RY*( 6) C 2 s( 0.92%)p 4.81( 4.41%)d99.99( 94.67%) 0.0000 -0.0062 -0.0501 0.0814 0.0041 -0.1433 -0.0464 -0.1463 0.0000 0.0000 -0.8455 0.0001 0.0001 -0.4746 0.0812 33. (0.00027) RY*( 7) C 2 s( 65.40%)p 0.46( 30.29%)d 0.07( 4.31%) 0.0000 -0.0097 0.7127 -0.3820 -0.0291 -0.5486 0.0050 0.0335 0.0000 -0.0001 -0.0639 0.0001 0.0000 0.1497 0.1287 34. (0.00020) RY*( 8) C 2 s( 95.62%)p 0.04( 3.45%)d 0.01( 0.93%) 0.0000 0.0000 0.3537 0.9117 -0.0216 -0.1842 0.0058 0.0089 0.0000 0.0000 0.0964 -0.0003 0.0001 -0.0002 0.0030 35. (0.00001) RY*( 9) C 2 s( 1.18%)p 0.32( 0.37%)d83.77( 98.45%) 36. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 38.79%)d 1.58( 61.21%) 37. (0.00251) RY*( 1) O 3 s( 6.15%)p14.21( 87.40%)d 1.05( 6.45%) 0.0000 0.0032 0.2424 -0.0523 0.0208 0.7984 -0.0013 0.4859 0.0000 0.0001 0.1979 0.0000 0.0000 -0.1491 0.0560 38. (0.00039) RY*( 2) O 3 s( 0.00%)p 1.00( 92.43%)d 0.08( 7.57%) 0.0000 0.0000 0.0003 0.0003 0.0000 -0.0001 0.0000 0.0001 -0.0143 -0.9613 -0.0001 0.2722 -0.0402 -0.0001 -0.0001 39. (0.00023) RY*( 3) O 3 s( 25.92%)p 0.24( 6.25%)d 2.62( 67.83%) 0.0000 -0.0212 0.0327 0.5077 -0.0187 0.1682 0.0569 -0.1750 0.0000 0.0002 -0.4772 -0.0001 0.0001 -0.5667 -0.3598 40. (0.00011) RY*( 4) O 3 s( 39.04%)p 0.52( 20.11%)d 1.05( 40.85%) 0.0000 0.0043 0.3249 0.5337 -0.0208 -0.1443 -0.0285 0.4231 0.0000 0.0002 -0.3272 -0.0002 0.0001 0.5424 0.0852 41. (0.00005) RY*( 5) O 3 s( 19.52%)p 1.92( 37.53%)d 2.20( 42.95%) 42. (0.00002) RY*( 6) O 3 s( 26.72%)p 1.43( 38.29%)d 1.31( 35.00%) 43. (0.00001) RY*( 7) O 3 s( 0.00%)p 1.00( 7.13%)d13.02( 92.87%) 44. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 45. (0.00001) RY*( 9) O 3 s( 77.70%)p 0.13( 10.47%)d 0.15( 11.84%) 46. (0.00000) RY*(10) O 3 s( 5.01%)p 0.15( 0.75%)d18.79( 94.24%) 47. (0.00156) RY*( 1) O 4 s( 32.06%)p 1.92( 61.55%)d 0.20( 6.38%) 0.0000 0.0004 0.5658 0.0209 -0.0108 -0.6864 -0.0032 0.3799 0.0000 -0.0003 0.0863 0.0000 -0.0001 -0.2373 0.0086 48. (0.00077) RY*( 2) O 4 s( 0.00%)p 1.00( 96.97%)d 0.03( 3.03%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0023 0.9847 0.0000 -0.0140 0.1734 -0.0002 0.0000 49. (0.00039) RY*( 3) O 4 s( 43.97%)p 1.00( 43.91%)d 0.28( 12.12%) 0.0000 -0.0078 0.6416 0.1674 0.0020 0.1405 0.0002 -0.6476 0.0000 0.0002 0.2752 -0.0001 0.0000 0.1988 -0.0767 50. (0.00006) RY*( 4) O 4 s( 17.22%)p 4.32( 74.40%)d 0.49( 8.38%) 51. (0.00001) RY*( 5) O 4 s( 96.87%)p 0.03( 2.66%)d 0.00( 0.47%) 52. (0.00001) RY*( 6) O 4 s( 7.91%)p 0.21( 1.70%)d11.42( 90.39%) 53. (0.00001) RY*( 7) O 4 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 54. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 2.83%)d34.31( 97.17%) 55. (0.00001) RY*( 9) O 4 s( 1.48%)p10.52( 15.58%)d55.98( 82.94%) 56. (0.00000) RY*(10) O 4 s( 0.51%)p 0.95( 0.48%)d99.99( 99.00%) 57. (0.00190) RY*( 1) H 5 s(100.00%) 0.0077 1.0000 58. (0.00056) RY*( 1) H 6 s(100.00%) -0.0003 1.0000 59. (0.00062) RY*( 1) H 7 s(100.00%) -0.0001 1.0000 60. (0.00056) RY*( 1) H 8 s(100.00%) -0.0003 1.0000 61. (0.04098) BD*( 1) C 1 - C 2 ( 49.23%) 0.7016* C 1 s( 25.82%)p 2.87( 74.05%)d 0.01( 0.13%) 0.0002 0.5080 -0.0098 0.0009 -0.8500 -0.0192 0.1327 0.0018 -0.0001 0.0000 -0.0088 0.0000 0.0000 0.0315 -0.0162 ( 50.77%) -0.7126* C 2 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.13%) -0.0001 0.6257 0.0314 0.0065 0.7745 -0.0088 -0.0778 0.0063 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0305 -0.0117 62. (0.00384) BD*( 1) C 1 - H 6 ( 37.33%) 0.6110* C 1 s( 24.51%)p 3.07( 75.37%)d 0.00( 0.11%) 0.0002 -0.4951 -0.0024 0.0003 -0.2245 -0.0141 0.4519 -0.0047 0.7063 -0.0078 0.0061 0.0062 -0.0260 0.0073 -0.0175 ( 62.67%) -0.7917* H 6 s(100.00%) -1.0000 -0.0003 63. (0.00315) BD*( 1) C 1 - H 7 ( 37.63%) 0.6134* C 1 s( 25.16%)p 2.97( 74.73%)d 0.00( 0.11%) 0.0002 -0.5016 -0.0016 0.0002 -0.4171 -0.0108 -0.7570 0.0116 0.0005 0.0000 -0.0214 0.0000 0.0000 0.0190 0.0170 ( 62.37%) -0.7898* H 7 s(100.00%) -1.0000 -0.0001 64. (0.00384) BD*( 1) C 1 - H 8 ( 37.33%) 0.6110* C 1 s( 24.51%)p 3.07( 75.38%)d 0.00( 0.11%) 0.0002 -0.4951 -0.0024 0.0003 -0.2245 -0.0141 0.4510 -0.0047 -0.7069 0.0079 0.0061 -0.0062 0.0260 0.0073 -0.0175 ( 62.67%) -0.7917* H 8 s(100.00%) -1.0000 -0.0003 65. (0.01967) BD*( 1) C 2 - O 3 ( 66.72%) 0.8168* C 2 s( 33.71%)p 1.96( 66.08%)d 0.01( 0.20%) 0.0000 0.5796 -0.0352 -0.0025 -0.3966 -0.0282 0.7070 0.0541 -0.0001 0.0000 -0.0372 0.0000 0.0000 -0.0211 -0.0140 ( 33.28%) -0.5769* O 3 s( 42.43%)p 1.35( 57.07%)d 0.01( 0.50%) 0.0000 0.6513 -0.0078 -0.0013 0.3426 0.0036 -0.6732 -0.0101 -0.0002 0.0000 -0.0499 0.0000 0.0000 -0.0373 -0.0336 66. (0.15492) BD*( 2) C 2 - O 3 ( 75.01%) 0.8661* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9965 -0.0553 0.0000 -0.0297 0.0560 0.0000 0.0000 ( 24.99%) -0.4999* O 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9977 -0.0036 0.0000 0.0308 -0.0600 0.0000 0.0000 67. (0.07578) BD*( 1) C 2 - O 4 ( 69.78%) 0.8353* C 2 s( 27.04%)p 2.68( 72.51%)d 0.02( 0.44%) -0.0001 0.5197 -0.0125 -0.0116 -0.4875 -0.0203 -0.6970 -0.0343 0.0000 0.0000 0.0536 0.0000 0.0000 -0.0273 -0.0286 ( 30.22%) -0.5497* O 4 s( 34.52%)p 1.89( 65.37%)d 0.00( 0.11%) 0.0000 0.5875 0.0041 -0.0009 0.4090 0.0046 0.6974 0.0009 -0.0001 0.0000 0.0167 0.0000 0.0000 -0.0237 -0.0165 68. (0.00932) BD*( 1) O 4 - H 5 ( 23.20%) 0.4817* O 4 s( 22.12%)p 3.51( 77.73%)d 0.01( 0.15%) -0.0002 0.4703 -0.0076 0.0050 -0.8734 -0.0151 0.1171 -0.0222 0.0001 0.0000 -0.0286 0.0000 0.0000 0.0182 -0.0188 ( 76.80%) -0.8764* H 5 s(100.00%) 1.0000 -0.0077 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 90.0 171.4 -- -- -- 90.0 354.7 3.3 2. BD ( 1) C 1 - H 6 143.9 296.2 144.0 298.1 1.1 -- -- -- 3. BD ( 1) C 1 - H 7 90.0 61.8 90.0 60.1 1.7 -- -- -- 4. BD ( 1) C 1 - H 8 36.1 296.3 35.9 298.1 1.1 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 117.5 90.0 119.2 1.6 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 117.5 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 240.1 90.0 235.2 4.9 -- -- -- 8. BD ( 1) O 4 - H 5 90.0 166.6 90.0 173.9 7.3 -- -- -- 13. LP ( 1) O 3 -- -- 90.0 117.7 -- -- -- -- 14. LP ( 2) O 3 -- -- 90.0 27.3 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 289.9 -- -- -- -- 16. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 66. BD*( 2) C 2 - O 3 90.0 117.5 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 / 37. RY*( 1) O 3 2.25 2.53 0.068 1. BD ( 1) C 1 - C 2 / 47. RY*( 1) O 4 1.27 2.53 0.051 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 2 - O 3 0.66 1.76 0.030 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) O 4 - H 5 4.02 1.56 0.071 2. BD ( 1) C 1 - H 6 / 31. RY*( 5) C 2 0.80 2.04 0.036 2. BD ( 1) C 1 - H 6 / 65. BD*( 1) C 2 - O 3 3.14 1.58 0.063 2. BD ( 1) C 1 - H 6 / 66. BD*( 2) C 2 - O 3 6.83 0.89 0.072 3. BD ( 1) C 1 - H 7 / 27. RY*( 1) C 2 0.98 1.60 0.035 3. BD ( 1) C 1 - H 7 / 67. BD*( 1) C 2 - O 4 5.86 1.31 0.079 4. BD ( 1) C 1 - H 8 / 31. RY*( 5) C 2 0.80 2.04 0.036 4. BD ( 1) C 1 - H 8 / 65. BD*( 1) C 2 - O 3 3.13 1.58 0.063 4. BD ( 1) C 1 - H 8 / 66. BD*( 2) C 2 - O 3 6.84 0.89 0.072 5. BD ( 1) C 2 - O 3 / 27. RY*( 1) C 2 1.75 2.29 0.057 5. BD ( 1) C 2 - O 3 / 61. BD*( 1) C 1 - C 2 0.95 2.03 0.040 6. BD ( 2) C 2 - O 3 / 48. RY*( 2) O 4 0.82 1.77 0.034 6. BD ( 2) C 2 - O 3 / 62. BD*( 1) C 1 - H 6 1.36 1.24 0.037 6. BD ( 2) C 2 - O 3 / 64. BD*( 1) C 1 - H 8 1.36 1.24 0.037 7. BD ( 1) C 2 - O 4 / 17. RY*( 1) C 1 0.69 2.14 0.034 7. BD ( 1) C 2 - O 4 / 63. BD*( 1) C 1 - H 7 1.32 1.92 0.045 8. BD ( 1) O 4 - H 5 / 17. RY*( 1) C 1 0.53 1.90 0.028 8. BD ( 1) O 4 - H 5 / 27. RY*( 1) C 2 1.81 1.87 0.052 8. BD ( 1) O 4 - H 5 / 28. RY*( 2) C 2 1.43 2.55 0.054 8. BD ( 1) O 4 - H 5 / 61. BD*( 1) C 1 - C 2 5.80 1.61 0.087 8. BD ( 1) O 4 - H 5 / 65. BD*( 1) C 2 - O 3 1.35 1.85 0.045 9. CR ( 1) C 1 / 28. RY*( 2) C 2 0.92 12.68 0.096 9. CR ( 1) C 1 / 33. RY*( 7) C 2 1.13 13.46 0.110 9. CR ( 1) C 1 / 58. RY*( 1) H 6 0.55 11.91 0.072 9. CR ( 1) C 1 / 59. RY*( 1) H 7 0.54 11.91 0.071 9. CR ( 1) C 1 / 60. RY*( 1) H 8 0.55 11.91 0.072 9. CR ( 1) C 1 / 65. BD*( 1) C 2 - O 3 1.00 11.98 0.098 10. CR ( 1) C 2 / 18. RY*( 2) C 1 1.33 12.31 0.114 10. CR ( 1) C 2 / 67. BD*( 1) C 2 - O 4 0.76 11.89 0.086 10. CR ( 1) C 2 / 68. BD*( 1) O 4 - H 5 0.57 11.96 0.074 11. CR ( 1) O 3 / 27. RY*( 1) C 2 7.29 21.19 0.353 11. CR ( 1) O 3 / 61. BD*( 1) C 1 - C 2 0.74 20.93 0.112 12. CR ( 1) O 4 / 27. RY*( 1) C 2 1.32 21.32 0.151 12. CR ( 1) O 4 / 28. RY*( 2) C 2 2.28 21.99 0.200 12. CR ( 1) O 4 / 30. RY*( 4) C 2 0.54 22.82 0.099 13. LP ( 1) O 3 / 27. RY*( 1) C 2 22.82 1.86 0.184 13. LP ( 1) O 3 / 39. RY*( 3) O 3 0.50 3.92 0.040 13. LP ( 1) O 3 / 61. BD*( 1) C 1 - C 2 3.15 1.59 0.064 13. LP ( 1) O 3 / 67. BD*( 1) C 2 - O 4 1.64 1.57 0.046 14. LP ( 2) O 3 / 28. RY*( 2) C 2 3.26 2.03 0.074 14. LP ( 2) O 3 / 30. RY*( 4) C 2 2.28 2.85 0.074 14. LP ( 2) O 3 / 61. BD*( 1) C 1 - C 2 21.62 1.09 0.139 14. LP ( 2) O 3 / 67. BD*( 1) C 2 - O 4 41.98 1.06 0.190 15. LP ( 1) O 4 / 27. RY*( 1) C 2 2.86 1.76 0.063 15. LP ( 1) O 4 / 28. RY*( 2) C 2 1.64 2.44 0.057 15. LP ( 1) O 4 / 30. RY*( 4) C 2 1.59 3.27 0.065 15. LP ( 1) O 4 / 65. BD*( 1) C 2 - O 3 8.91 1.74 0.111 16. LP ( 2) O 4 / 29. RY*( 3) C 2 3.14 2.93 0.088 16. LP ( 2) O 4 / 36. RY*( 10) C 2 0.55 2.23 0.032 16. LP ( 2) O 4 / 66. BD*( 2) C 2 - O 3 63.60 0.70 0.190 66. BD*( 2) C 2 - O 3 / 29. RY*( 3) C 2 1.18 2.23 0.163 66. BD*( 2) C 2 - O 3 / 36. RY*( 10) C 2 1.29 1.53 0.142 66. BD*( 2) C 2 - O 3 / 38. RY*( 2) O 3 0.74 1.20 0.095 66. BD*( 2) C 2 - O 3 / 44. RY*( 8) O 3 0.61 1.94 0.110 66. BD*( 2) C 2 - O 3 / 62. BD*( 1) C 1 - H 6 0.83 0.51 0.065 66. BD*( 2) C 2 - O 3 / 64. BD*( 1) C 1 - H 8 0.83 0.51 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1 - C 2 1.98835 -0.87923 68(v),37(v),47(v),65(g) 2. BD ( 1) C 1 - H 6 1.97882 -0.69393 66(v),65(v),31(v) 3. BD ( 1) C 1 - H 7 1.98831 -0.69555 67(v),27(v) 4. BD ( 1) C 1 - H 8 1.97880 -0.69392 66(v),65(v),31(v) 5. BD ( 1) C 2 - O 3 1.99845 -1.39250 27(g),61(g) 6. BD ( 2) C 2 - O 3 1.99429 -0.53641 64(v),62(v),48(v) 7. BD ( 1) C 2 - O 4 1.99700 -1.20571 63(v),17(v) 8. BD ( 1) O 4 - H 5 1.98827 -0.96726 61(v),27(v),28(v),65(v) 17(r) 9. CR ( 1) C 1 1.99932 -11.10229 33(v),65(v),28(v),58(v) 60(v),59(v) 10. CR ( 1) C 2 1.99948 -11.27771 18(v),67(g),68(v) 11. CR ( 1) O 3 1.99976 -20.29279 27(v),61(v) 12. CR ( 1) O 4 1.99977 -20.41450 28(v),27(v),30(v) 13. LP ( 1) O 3 1.97658 -0.95356 27(v),61(v),67(v),39(g) 14. LP ( 2) O 3 1.89479 -0.44918 67(v),61(v),28(v),30(v) 15. LP ( 1) O 4 1.98130 -0.86152 65(v),27(v),28(v),30(v) 16. LP ( 2) O 4 1.87175 -0.51029 66(v),29(v),36(v) 17. RY*( 1) C 1 0.00209 0.92955 18. RY*( 2) C 1 0.00052 1.02823 19. RY*( 3) C 1 0.00030 1.31574 20. RY*( 4) C 1 0.00014 1.78476 21. RY*( 5) C 1 0.00004 2.41871 22. RY*( 6) C 1 0.00002 2.09833 23. RY*( 7) C 1 0.00003 2.68299 24. RY*( 8) C 1 0.00000 3.88440 25. RY*( 9) C 1 0.00000 1.94497 26. RY*( 10) C 1 0.00000 2.39863 27. RY*( 1) C 2 0.02171 0.90212 28. RY*( 2) C 2 0.00893 1.58048 29. RY*( 3) C 2 0.00391 2.41971 30. RY*( 4) C 2 0.00279 2.40455 31. RY*( 5) C 2 0.00152 1.35019 32. RY*( 6) C 2 0.00121 2.61506 33. RY*( 7) C 2 0.00027 2.36202 34. RY*( 8) C 2 0.00020 2.65201 35. RY*( 9) C 2 0.00001 2.72691 36. RY*( 10) C 2 0.00000 1.72158 37. RY*( 1) O 3 0.00251 1.65025 38. RY*( 2) O 3 0.00039 1.38998 39. RY*( 3) O 3 0.00023 2.96706 40. RY*( 4) O 3 0.00011 2.10628 41. RY*( 5) O 3 0.00005 1.70951 42. RY*( 6) O 3 0.00002 3.10746 43. RY*( 7) O 3 0.00001 2.02422 44. RY*( 8) O 3 0.00000 2.13011 45. RY*( 9) O 3 0.00001 2.33092 46. RY*( 10) O 3 0.00000 2.25267 47. RY*( 1) O 4 0.00156 1.65247 48. RY*( 2) O 4 0.00077 1.23769 49. RY*( 3) O 4 0.00039 1.91838 50. RY*( 4) O 4 0.00006 1.44905 51. RY*( 5) O 4 0.00001 3.96532 52. RY*( 6) O 4 0.00001 2.59168 53. RY*( 7) O 4 0.00001 2.00936 54. RY*( 8) O 4 0.00000 2.23674 55. RY*( 9) O 4 0.00001 2.46490 56. RY*( 10) O 4 0.00000 2.51897 57. RY*( 1) H 5 0.00190 0.75926 58. RY*( 1) H 6 0.00056 0.80735 59. RY*( 1) H 7 0.00062 0.80364 60. RY*( 1) H 8 0.00056 0.80736 61. BD*( 1) C 1 - C 2 0.04098 0.64090 62. BD*( 1) C 1 - H 6 0.00384 0.70284 63. BD*( 1) C 1 - H 7 0.00315 0.71928 64. BD*( 1) C 1 - H 8 0.00384 0.70282 65. BD*( 1) C 2 - O 3 0.01967 0.88143 66. BD*( 2) C 2 - O 3 0.15492 0.19256 36(g),29(g),64(v),62(v) 38(g),44(g) 67. BD*( 1) C 2 - O 4 0.07578 0.61354 68. BD*( 1) O 4 - H 5 0.00932 0.68550 ------------------------------- Total Lewis 31.63504 ( 98.8595%) Valence non-Lewis 0.31149 ( 0.9734%) Rydberg non-Lewis 0.05347 ( 0.1671%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H4O2\ZDANOVSKAIA\20-Mar-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=W ater) Geom=Connectivity\\Acetic Acid\\0,1\C\C,1,1.500143018\O,2,1.2212 80665,1,126.1712572\O,2,1.357091483,1,111.2719482,3,-179.9855352,0\H,4 ,0.980479124,2,106.5363746,1,179.9897165,0\H,1,1.092363127,2,109.69416 53,3,-120.9200558,0\H,1,1.088571125,2,109.5439598,3,-0.04266724,0\H,1, 1.092371294,2,109.6903518,3,120.8279674,0\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-227.8153779\MP2=-228.4254089\RMSD=4.786e-09\PG=C01 [X(C2H4 O2)]\\@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:27:58 2019.