Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350744/Gau-5619.inp" -scrdir="/scratch/webmo-13362/350744/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5620. 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. 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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; ------------- Acetate anion ------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54181 B2 1.26805 B3 1.26701 B4 1.09252 B5 1.09595 B6 1.09408 A1 115.7532 A2 116.97008 A3 111.6413 A4 109.43895 A5 110.44998 D1 178.4207 D2 166.74427 D3 -73.1586 D4 44.5228 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 1.541809 3 8 0 1.142101 0.000000 2.092772 4 8 0 -1.128789 0.031122 2.116432 5 1 0 -0.988451 -0.232854 -0.402915 6 1 0 0.299423 0.989151 -0.364735 7 1 0 0.730886 -0.718812 -0.382259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 O 2.384133 1.268052 0.000000 4 O 2.398837 1.267014 2.271227 0.000000 5 H 1.092519 2.193903 3.289670 2.537023 0.000000 6 H 1.095950 2.168636 2.779904 3.018906 1.775774 7 H 1.094078 2.180120 2.609898 3.203787 1.786814 6 7 6 H 0.000000 7 H 1.761705 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347023 -0.039608 -0.002198 2 6 0 0.194246 0.000378 -0.010329 3 8 0 0.715480 1.156281 0.002255 4 8 0 0.798034 -1.113445 0.002450 5 1 0 -1.725544 -1.034962 -0.246308 6 1 0 -1.713811 0.236952 0.992833 7 1 0 -1.752092 0.690700 -0.709005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3803354 9.9532891 5.4897978 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 **** There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3803285279 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.347023 -0.039608 -0.002198 2 C 2 1.9255 1.100 0.194246 0.000378 -0.010329 3 O 3 1.7500 1.100 0.715480 1.156281 0.002255 4 O 4 1.7500 1.100 0.798034 -1.113445 0.002450 5 H 5 1.4430 1.100 -1.725544 -1.034962 -0.246308 6 H 6 1.4430 1.100 -1.713811 0.236952 0.992833 7 H 7 1.4430 1.100 -1.752092 0.690700 -0.709005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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=6112514. 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= 1944075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 293. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 678 468. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-11 for 776 721. Error on total polarization charges = 0.00510 SCF Done: E(RHF) = -227.329805635 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0029 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 Fully in-core method, ICMem= 11489301. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2491042636D-01 E2= -0.8254398461D-01 alpha-beta T2 = 0.1347920474D+00 E2= -0.4486903678D+00 beta-beta T2 = 0.2491042636D-01 E2= -0.8254398461D-01 ANorm= 0.1088399237D+01 E2 = -0.6137783371D+00 EUMP2 = -0.22794358397253D+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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.46023 -20.45802 -11.30573 -11.19657 -1.32450 Alpha occ. eigenvalues -- -1.22313 -0.94782 -0.67728 -0.57888 -0.57781 Alpha occ. eigenvalues -- -0.56699 -0.51579 -0.47898 -0.36978 -0.36332 Alpha occ. eigenvalues -- -0.35822 Alpha virt. eigenvalues -- 0.25543 0.27874 0.33562 0.36698 0.44167 Alpha virt. eigenvalues -- 0.52544 0.58977 0.78113 0.84591 0.86336 Alpha virt. eigenvalues -- 0.87571 0.89931 0.97517 1.05056 1.13947 Alpha virt. eigenvalues -- 1.15261 1.17600 1.23713 1.24846 1.31657 Alpha virt. eigenvalues -- 1.37817 1.39300 1.40884 1.45034 1.70830 Alpha virt. eigenvalues -- 1.77371 1.83293 1.92494 2.10095 2.11834 Alpha virt. eigenvalues -- 2.14905 2.19203 2.23423 2.24618 2.31145 Alpha virt. eigenvalues -- 2.36377 2.47210 2.57864 2.61087 2.79260 Alpha virt. eigenvalues -- 2.84479 3.09077 3.19337 3.29470 3.34649 Alpha virt. eigenvalues -- 3.51650 4.29017 4.55402 4.58471 4.89109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.46023 -20.45802 -11.30573 -11.19657 -1.32450 1 1 C 1S 0.00000 0.00000 0.00238 0.99572 -0.02157 2 2S 0.00003 0.00004 0.00008 0.02855 0.04199 3 2PX -0.00002 -0.00002 -0.00009 -0.00012 0.03110 4 2PY 0.00002 -0.00001 0.00001 0.00007 0.00099 5 2PZ 0.00000 0.00000 0.00001 0.00007 0.00005 6 3S -0.00010 -0.00011 0.00419 -0.01519 0.00402 7 3PX -0.00014 -0.00015 0.00226 -0.00067 -0.00360 8 3PY -0.00003 -0.00005 0.00000 -0.00007 -0.00098 9 3PZ -0.00002 -0.00002 -0.00008 -0.00011 -0.00022 10 4XX -0.00005 -0.00005 -0.00056 -0.00191 0.00933 11 4YY -0.00001 -0.00001 -0.00017 -0.00186 -0.00033 12 4ZZ -0.00001 -0.00002 -0.00015 -0.00186 0.00021 13 4XY 0.00005 -0.00005 -0.00001 0.00002 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 -0.00001 0.99594 -0.00271 -0.13146 17 2S 0.00050 0.00050 0.02568 -0.00005 0.25254 18 2PX 0.00006 0.00005 0.00031 -0.00013 0.08380 19 2PY -0.00014 0.00014 0.00001 -0.00002 0.00155 20 2PZ 0.00000 0.00000 0.00002 0.00000 0.00221 21 3S -0.00028 -0.00027 -0.00637 0.00306 0.07934 22 3PX -0.00032 -0.00032 0.00419 -0.00227 -0.02782 23 3PY 0.00020 -0.00014 0.00008 -0.00044 0.00046 24 3PZ 0.00000 0.00000 0.00001 -0.00003 -0.00027 25 4XX -0.00014 -0.00011 -0.00131 -0.00052 -0.00897 26 4YY -0.00049 -0.00052 -0.00033 -0.00029 0.02690 27 4ZZ -0.00005 -0.00006 -0.00219 -0.00017 -0.02079 28 4XY 0.00023 -0.00020 -0.00005 -0.00001 -0.00183 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00018 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00743 0.99466 -0.00021 -0.00006 -0.13086 32 2S -0.00019 0.02101 0.00048 -0.00033 0.28607 33 2PX -0.00002 -0.00051 0.00001 0.00006 -0.03355 34 2PY 0.00003 -0.00115 -0.00021 0.00003 -0.08636 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00066 36 3S 0.00016 0.00416 -0.00177 0.00124 0.27067 37 3PX -0.00006 0.00009 -0.00005 -0.00011 -0.00903 38 3PY -0.00010 0.00014 0.00166 -0.00044 -0.03710 39 3PZ 0.00000 0.00000 0.00002 0.00003 -0.00024 40 4XX 0.00007 -0.00386 0.00011 -0.00010 -0.00068 41 4YY -0.00003 -0.00381 -0.00028 -0.00008 0.01269 42 4ZZ -0.00003 -0.00403 0.00036 -0.00030 -0.00053 43 4XY 0.00009 0.00005 -0.00016 0.00005 0.00591 44 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00014 46 4 O 1S 0.99466 0.00742 -0.00021 -0.00003 -0.13297 47 2S 0.02100 0.00011 0.00049 -0.00019 0.29037 48 2PX -0.00060 -0.00003 -0.00001 0.00004 -0.04023 49 2PY 0.00111 -0.00001 0.00020 -0.00003 0.08466 50 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00069 51 3S 0.00423 0.00029 -0.00188 0.00044 0.27706 52 3PX 0.00009 -0.00007 0.00008 0.00009 -0.01226 53 3PY -0.00012 0.00010 -0.00169 0.00032 0.03701 54 3PZ 0.00000 0.00000 0.00002 0.00004 -0.00027 55 4XX -0.00386 0.00002 0.00010 -0.00005 -0.00002 56 4YY -0.00381 -0.00010 -0.00026 0.00001 0.01177 57 4ZZ -0.00404 -0.00009 0.00036 -0.00020 -0.00067 58 4XY -0.00005 -0.00009 0.00019 -0.00003 -0.00706 59 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00015 61 5 H 1S 0.00001 0.00001 -0.00017 0.00012 0.00885 62 2S -0.00008 -0.00007 0.00013 0.00253 0.00014 63 6 H 1S 0.00001 0.00002 -0.00020 0.00011 0.00841 64 2S -0.00002 -0.00002 0.00031 0.00267 0.00208 65 7 H 1S 0.00001 0.00002 -0.00018 0.00012 0.00873 66 2S -0.00004 -0.00005 0.00022 0.00258 0.00125 6 7 8 9 10 O O O O O Eigenvalues -- -1.22313 -0.94782 -0.67728 -0.57888 -0.57781 1 1 C 1S -0.00071 -0.18498 0.04094 -0.01170 0.00361 2 2S 0.00162 0.34480 -0.06794 0.02023 -0.00625 3 2PX 0.00032 0.01444 0.23151 -0.23176 0.04218 4 2PY 0.01316 0.00325 0.00510 0.05000 0.25718 5 2PZ 0.00000 0.00288 -0.00152 0.03163 -0.00414 6 3S -0.00026 0.34486 -0.12622 0.02435 -0.01123 7 3PX 0.00001 -0.00345 0.07474 -0.13569 0.02497 8 3PY 0.01124 -0.00240 -0.00554 0.02119 0.15215 9 3PZ -0.00004 -0.00078 -0.00585 0.01083 -0.00098 10 4XX 0.00004 0.00684 0.01935 -0.01382 0.00251 11 4YY -0.00024 0.00866 -0.01317 0.00667 -0.01174 12 4ZZ 0.00048 0.00986 -0.01067 0.01355 0.00798 13 4XY 0.00230 -0.00014 0.00079 -0.00236 -0.00735 14 4XZ 0.00001 0.00008 -0.00024 -0.00058 0.00040 15 4YZ -0.00047 0.00006 0.00003 -0.00092 -0.01119 16 2 C 1S -0.00092 -0.04411 -0.13524 -0.01603 0.00318 17 2S 0.00180 0.09493 0.30192 0.04255 -0.00894 18 2PX -0.00904 -0.16956 -0.06433 0.32974 -0.07331 19 2PY 0.24560 -0.00580 -0.00334 0.06131 0.27395 20 2PZ -0.00001 -0.00003 0.00038 0.01697 -0.00232 21 3S 0.00103 0.06344 0.21528 -0.00032 0.00627 22 3PX 0.00036 -0.02767 -0.08403 0.07840 -0.01498 23 3PY -0.01352 0.00477 0.00305 0.00872 0.00151 24 3PZ 0.00001 0.00092 0.00059 0.00869 -0.00113 25 4XX -0.00201 0.01932 0.00012 -0.00206 0.00042 26 4YY 0.00232 -0.01089 -0.00100 -0.00269 0.00042 27 4ZZ -0.00016 -0.00233 -0.01106 -0.00419 0.00103 28 4XY 0.03298 0.00090 -0.00010 -0.00015 0.00051 29 4XZ -0.00003 -0.00020 -0.00012 0.00013 -0.00002 30 4YZ 0.00077 0.00000 0.00000 0.00003 -0.00025 31 3 O 1S -0.15251 0.03883 0.07276 0.04155 0.04100 32 2S 0.32883 -0.08246 -0.15759 -0.08433 -0.08887 33 2PX -0.04141 -0.03978 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0.08380 63 6 H 1S 0.08435 -0.01939 0.31948 -0.00056 0.22638 64 2S -0.12535 -0.02563 0.39533 -0.03470 -0.09403 65 7 H 1S -0.15922 0.08190 0.23084 0.01273 0.26741 66 2S 0.01269 0.13151 0.25905 -0.06213 0.05179 46 47 48 49 50 V V V V V Eigenvalues -- 2.11834 2.14905 2.19203 2.23423 2.24618 1 1 C 1S 0.03358 -0.01298 0.00060 -0.00391 0.01595 2 2S 0.12632 -0.07180 0.00545 -0.10233 0.61126 3 2PX -0.12865 0.04272 0.00004 -0.02637 0.17145 4 2PY 0.03177 -0.00050 -0.00342 -0.09896 -0.01438 5 2PZ -0.01222 -0.08653 0.01181 0.00432 -0.00582 6 3S -1.13118 0.48411 -0.02403 0.23460 -1.19535 7 3PX -0.21761 0.10821 -0.01043 0.09700 -0.47689 8 3PY 0.52948 -0.03540 -0.03095 0.89428 0.06996 9 3PZ 0.07393 0.36508 -0.05486 0.02387 -0.14804 10 4XX 0.12320 -0.04490 0.00501 -0.00936 -0.18452 11 4YY -0.20684 -0.11177 0.02912 -0.22222 0.12954 12 4ZZ 0.08492 0.16033 -0.03423 0.23759 0.00713 13 4XY 0.29064 -0.00690 -0.08200 0.61798 0.18818 14 4XZ 0.04707 0.47922 0.00649 0.00376 0.00850 15 4YZ -0.11323 0.18933 0.01403 -0.24121 -0.09562 16 2 C 1S -0.00238 0.00561 -0.00125 0.01533 -0.05467 17 2S -0.24840 0.11637 -0.00884 0.06053 -0.17020 18 2PX 0.06797 -0.03969 0.00407 -0.03386 0.08870 19 2PY -0.11203 0.00314 -0.00520 0.05740 0.00231 20 2PZ 0.00441 0.02097 0.00059 -0.00404 0.01700 21 3S 0.69364 -0.47827 0.05710 -0.49990 1.80948 22 3PX -0.69443 0.23869 -0.00421 -0.01481 0.35251 23 3PY -2.64839 0.17632 0.14771 -1.87632 -0.45831 24 3PZ -0.03844 -0.24201 0.01203 -0.01868 0.08817 25 4XX 0.22626 -0.07203 0.00134 0.02289 -0.15119 26 4YY -0.12455 0.00215 0.00717 -0.09946 0.33947 27 4ZZ -0.07044 0.07041 -0.01146 0.11412 -0.29373 28 4XY -0.42630 0.02322 -0.00371 -0.02672 -0.07624 29 4XZ 0.02274 0.15772 -0.00441 0.01174 -0.05234 30 4YZ -0.01314 0.00604 0.00352 -0.01248 -0.00579 31 3 O 1S -0.05287 0.00185 0.00317 -0.03299 0.01059 32 2S -0.59539 0.01223 0.04341 -0.49242 -0.04117 33 2PX -0.04405 0.01385 0.00978 -0.10084 0.19632 34 2PY -0.17629 0.00572 -0.00894 0.06069 0.11166 35 2PZ -0.00175 -0.00744 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-0.05014 0.44000 0.62346 56 4YY 0.28162 -0.03454 0.01158 -0.08154 -0.06439 57 4ZZ 0.36557 0.00185 0.01064 -0.05671 -0.45675 58 4XY -0.09273 -0.00669 0.00944 -0.09815 -0.03646 59 4XZ 0.04794 0.51647 -0.53142 -0.06353 0.06546 60 4YZ 0.02603 0.25544 -0.45994 -0.06740 -0.03155 61 5 H 1S 0.17258 -0.04873 -0.01016 0.07178 -0.00835 62 2S 0.18893 -0.00566 0.00962 0.29196 0.09666 63 6 H 1S 0.10760 -0.07054 0.00609 -0.06061 0.15778 64 2S 0.01122 -0.17968 0.04336 -0.08962 0.14870 65 7 H 1S 0.11152 -0.03485 0.01179 -0.06256 0.03873 66 2S 0.03323 0.08616 -0.05314 -0.22066 0.05032 51 52 53 54 55 V V V V V Eigenvalues -- 2.31145 2.36377 2.47210 2.57864 2.61087 1 1 C 1S -0.00397 0.00157 0.00082 0.00434 0.01297 2 2S -0.03225 -0.14234 0.12569 0.00732 0.04443 3 2PX 0.00751 -0.04594 -0.00122 -0.02890 -0.08583 4 2PY 0.02673 -0.00990 0.05689 -0.12550 -0.07203 5 2PZ -0.00020 -0.04654 0.01960 0.06856 -0.11915 6 3S 0.14087 0.18303 -0.42466 -0.21654 -0.61676 7 3PX 0.01973 0.07064 -0.37359 -0.14453 -0.33637 8 3PY -0.38800 0.04146 0.18481 -0.58281 -0.29275 9 3PZ -0.00618 -0.48625 -0.03067 0.19416 -0.29998 10 4XX 0.00089 0.12572 -0.48606 -0.15240 -0.25537 11 4YY 0.01765 0.25013 0.04842 0.32029 0.84580 12 4ZZ -0.01848 -0.35511 0.43816 -0.15509 -0.56640 13 4XY -0.19491 0.00733 -0.21383 0.37773 0.16312 14 4XZ -0.00047 -0.36824 -0.20123 -0.33626 0.43338 15 4YZ 0.01734 -0.37433 -0.16793 0.83758 -0.21079 16 2 C 1S -0.00032 -0.00484 0.03353 0.00096 -0.00176 17 2S 0.01738 -0.06941 0.16061 -0.00778 -0.06467 18 2PX -0.00950 0.05715 -0.29298 -0.08144 -0.15764 19 2PY 0.17437 0.00154 0.00885 -0.04861 -0.02770 20 2PZ 0.00062 0.18079 0.07048 0.10360 -0.14969 21 3S -0.07406 0.18497 -0.38804 0.11691 0.42111 22 3PX 0.00505 0.04405 -0.61937 -0.28780 -0.62216 23 3PY 1.50276 -0.04086 -0.13999 0.54532 0.26661 24 3PZ 0.00376 0.51143 0.11498 0.04840 -0.03898 25 4XX -0.03280 0.05923 -0.09643 0.01516 0.04085 26 4YY 0.03239 0.03919 -0.29255 -0.06394 -0.09945 27 4ZZ -0.00615 -0.14168 0.63214 0.08920 0.13246 28 4XY 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0.02932 -0.00696 -0.14390 -0.00756 -0.07036 49 2PY 0.29414 -0.02427 0.19557 -0.04593 0.00880 50 2PZ 0.00496 0.12683 0.03219 0.01575 -0.02821 51 3S 1.13787 -0.17843 0.31798 0.49963 0.31473 52 3PX -0.37694 0.04459 0.15248 -0.01994 0.13300 53 3PY -0.01293 -0.04080 0.08154 0.13066 0.11220 54 3PZ -0.01484 -0.28009 -0.08734 -0.04443 0.09490 55 4XX -0.02545 -0.09299 0.02665 0.00632 -0.08809 56 4YY -0.46082 -0.00954 0.24314 -0.05601 0.08554 57 4ZZ 0.37986 0.10878 -0.20680 -0.02457 -0.05262 58 4XY -0.40494 -0.06940 0.38450 0.00678 0.09380 59 4XZ 0.00657 0.45999 0.12006 0.02215 -0.09723 60 4YZ -0.00252 -0.26292 -0.11705 -0.07480 0.21311 61 5 H 1S -0.00125 -0.05161 0.17687 -0.56992 -0.53105 62 2S -0.12105 -0.03102 -0.00836 -0.00548 0.07100 63 6 H 1S -0.01567 0.28251 -0.26003 -0.21053 0.62802 64 2S 0.01117 0.03931 0.06816 0.04061 -0.07770 65 7 H 1S -0.02823 -0.16763 -0.22747 0.70179 -0.22076 66 2S 0.05246 -0.11836 0.00018 -0.03682 0.07788 56 57 58 59 60 V V V V V Eigenvalues -- 2.79260 2.84479 3.09077 3.19337 3.29470 1 1 C 1S -0.06540 -0.01877 0.00012 0.00101 -0.02318 2 2S -0.20135 -0.06076 0.00539 0.05755 0.30473 3 2PX 0.27977 0.07603 -0.00047 0.00054 0.12498 4 2PY 0.00133 -0.00189 0.01279 0.07221 0.01332 5 2PZ -0.00324 -0.00913 -0.01014 -0.00009 0.00903 6 3S 2.15264 0.57843 -0.01296 -0.12132 -0.43016 7 3PX 1.12884 0.27715 -0.00359 -0.00700 -0.04829 8 3PY -0.12278 -0.03536 0.12474 0.22131 -0.04097 9 3PZ -0.07489 -0.12174 -0.07175 0.00361 -0.02627 10 4XX 0.77637 0.20826 0.00022 -0.01598 0.18626 11 4YY -0.33434 0.05575 0.00462 0.06328 -0.25182 12 4ZZ -0.54990 -0.29042 -0.00685 -0.07138 -0.15845 13 4XY 0.05894 0.01208 0.01279 0.48169 0.00849 14 4XZ -0.09877 0.43429 0.04331 -0.00352 -0.01230 15 4YZ 0.04767 -0.12976 -0.16953 0.07015 0.00249 16 2 C 1S 0.12072 0.03293 0.00018 0.00264 -0.00533 17 2S 0.23863 0.04287 -0.00473 -0.02559 -1.49368 18 2PX 0.36294 0.08571 0.00063 0.02495 -0.66161 19 2PY 0.00487 0.00075 -0.03036 -0.66884 0.01509 20 2PZ -0.06435 0.20012 -0.00189 0.00023 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-0.38290 41 4YY -0.18369 -0.04022 -0.02764 0.03022 0.81938 42 4ZZ -0.05130 -0.01431 -0.00212 -0.27157 -0.45886 43 4XY 0.02998 -0.00889 0.03416 0.50916 0.35270 44 4XZ 0.00986 -0.01196 0.38488 -0.02048 0.00028 45 4YZ -0.16184 0.55553 0.59144 -0.04447 0.00985 46 4 O 1S -0.00644 -0.00369 -0.00064 -0.00555 -0.03517 47 2S 0.18522 0.05595 0.08978 0.80587 -0.70819 48 2PX -0.02531 -0.01330 -0.01833 -0.13658 -0.04197 49 2PY 0.13607 0.03513 0.03218 0.20433 0.02441 50 2PZ -0.01278 0.04022 0.02932 -0.00932 -0.00115 51 3S -0.11783 -0.02199 -0.22108 -1.89940 2.32573 52 3PX -0.23711 -0.04508 0.06757 0.71515 -0.32185 53 3PY -0.23469 -0.05825 -0.05700 -0.62749 1.28794 54 3PZ 0.07608 -0.28704 0.23499 -0.00302 -0.00753 55 4XX 0.30788 0.06056 -0.02270 -0.30506 -0.35031 56 4YY -0.23168 -0.05575 0.03263 0.03030 0.81512 57 4ZZ -0.05178 -0.01443 -0.00025 0.25426 -0.47786 58 4XY -0.00889 0.01067 0.02773 0.48122 -0.48155 59 4XZ -0.01416 0.06921 -0.43058 0.02352 0.00214 60 4YZ 0.17820 -0.59819 0.54048 -0.04255 -0.01196 61 5 H 1S -0.04276 -0.08881 0.04467 -0.13764 0.08615 62 2S -0.12102 -0.01504 0.03066 0.11378 -0.02145 63 6 H 1S 0.07890 0.25735 0.06183 0.05064 0.04498 64 2S 0.00069 -0.08852 0.00112 -0.00344 0.08124 65 7 H 1S 0.10287 -0.15334 -0.10347 0.12320 0.07146 66 2S -0.06670 0.03084 -0.02439 -0.04071 0.02691 61 62 63 64 65 V V V V V Eigenvalues -- 3.34649 3.51650 4.29017 4.55402 4.58471 1 1 C 1S 0.00219 -0.03071 0.00382 -0.18211 -0.31229 2 2S 0.00823 0.18450 0.35234 1.17773 1.85818 3 2PX -0.00055 0.15929 0.02994 0.01330 0.04461 4 2PY -0.01411 -0.00943 0.02522 0.03989 -0.02706 5 2PZ -0.00006 -0.01440 0.02282 -0.00382 -0.00205 6 3S -0.05085 -0.39236 -0.89176 0.59260 1.26678 7 3PX -0.01315 -0.04530 -0.41037 -0.10194 -0.18452 8 3PY 0.09530 0.09882 -0.09658 0.62948 -0.37079 9 3PZ -0.00047 0.07884 -0.07608 0.00946 0.00619 10 4XX 0.01111 0.32422 -0.11504 -0.67161 -1.08995 11 4YY -0.04788 -0.25379 -0.11759 -0.74535 -1.20341 12 4ZZ 0.04091 -0.20818 0.01453 -0.71190 -1.23086 13 4XY -0.24749 0.01102 -0.00820 0.16073 -0.09322 14 4XZ 0.00135 -0.01359 -0.00458 0.00046 -0.00256 15 4YZ -0.04149 -0.00184 0.00184 -0.03054 0.01785 16 2 C 1S -0.00174 -0.01782 0.02100 -0.14947 -0.28416 17 2S -0.03714 0.69160 -0.55738 0.88035 1.64564 18 2PX 0.02720 0.39071 0.02451 -0.08329 -0.17792 19 2PY -1.30180 0.00872 -0.00667 -0.13367 0.07074 20 2PZ -0.00043 0.00554 0.00224 -0.00241 -0.00479 21 3S -0.03104 0.85479 -2.18743 0.19928 -0.08486 22 3PX -0.01455 -0.48686 -1.67947 -0.03710 -0.44504 23 3PY -0.86115 -0.08587 -0.10539 -3.10532 1.84924 24 3PZ -0.00069 -0.02193 -0.01326 0.00548 0.00730 25 4XX 0.06034 -1.01054 0.15902 -0.49969 -0.95647 26 4YY -0.07264 1.21101 0.47954 -0.74199 -1.42945 27 4ZZ 0.00103 -0.34643 0.25692 -0.53416 -0.98181 28 4XY -1.04473 -0.08702 -0.01862 0.08574 -0.02506 29 4XZ -0.00078 -0.00446 -0.01074 -0.00100 -0.00232 30 4YZ 0.00257 0.00017 -0.00075 -0.00028 0.00035 31 3 O 1S -0.01901 0.03339 -0.38259 -0.36281 0.17673 32 2S -0.37392 -0.04854 -0.12404 -0.42258 0.26273 33 2PX 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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 -0.00001 0.00000 0.00000 62 2S -0.00002 0.00019 0.00049 -0.00002 0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00005 0.00021 0.00002 -0.00012 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00004 0.00024 0.00001 -0.00006 51 52 53 54 55 51 3S 0.69909 52 3PX 0.00000 0.43504 53 3PY 0.00000 0.00000 0.30872 54 3PZ 0.00000 0.00000 0.00000 0.42072 55 4XX -0.00244 0.00000 0.00000 0.00000 0.00088 56 4YY -0.00622 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00054 0.00000 0.00000 0.00000 0.00001 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 0.00012 -0.00052 0.00001 -0.00002 0.00000 62 2S 0.00389 0.00403 -0.00006 0.00021 -0.00009 63 6 H 1S 0.00000 0.00006 0.00000 -0.00005 0.00000 64 2S 0.00015 0.00194 0.00005 -0.00108 0.00001 65 7 H 1S 0.00000 0.00006 0.00000 -0.00001 0.00000 66 2S 0.00029 0.00259 0.00006 -0.00061 0.00001 56 57 58 59 60 56 4YY 0.00255 57 4ZZ -0.00008 0.00013 58 4XY 0.00000 0.00000 0.00148 59 4XZ 0.00000 0.00000 0.00000 0.00062 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00005 -0.00003 0.00000 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 -0.00001 -0.00001 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 61 62 63 64 65 61 5 H 1S 0.20777 62 2S 0.10320 0.13992 63 6 H 1S -0.00040 -0.00528 0.20552 64 2S -0.00568 -0.01252 0.10068 0.12550 65 7 H 1S -0.00043 -0.00562 -0.00036 -0.00538 0.20660 66 2S -0.00581 -0.01332 -0.00513 -0.01363 0.10199 66 66 2S 0.13432 Gross orbital populations: 1 1 1 C 1S 1.99662 2 2S 0.63090 3 2PX 0.68993 4 2PY 0.69126 5 2PZ 0.68259 6 3S 0.66153 7 3PX 0.32584 8 3PY 0.40313 9 3PZ 0.41058 10 4XX 0.01539 11 4YY 0.02017 12 4ZZ 0.02096 13 4XY 0.00773 14 4XZ 0.00577 15 4YZ 0.00896 16 2 C 1S 1.99694 17 2S 0.68634 18 2PX 0.68237 19 2PY 0.70145 20 2PZ 0.37585 21 3S 0.30206 22 3PX 0.12677 23 3PY 0.00209 24 3PZ 0.26421 25 4XX 0.02825 26 4YY 0.05150 27 4ZZ -0.02569 28 4XY 0.04397 29 4XZ 0.00714 30 4YZ 0.03416 31 3 O 1S 1.99554 32 2S 0.87909 33 2PX 1.05434 34 2PY 0.89319 35 2PZ 0.90593 36 3S 0.99233 37 3PX 0.74383 38 3PY 0.57221 39 3PZ 0.75292 40 4XX 0.00016 41 4YY 0.01027 42 4ZZ -0.00189 43 4XY 0.00680 44 4XZ 0.00150 45 4YZ 0.00655 46 4 O 1S 1.99553 47 2S 0.88090 48 2PX 1.04456 49 2PY 0.90833 50 2PZ 0.89963 51 3S 0.98975 52 3PX 0.72332 53 3PY 0.59222 54 3PZ 0.75247 55 4XX 0.00088 56 4YY 0.00928 57 4ZZ -0.00146 58 4XY 0.00757 59 4XZ 0.00203 60 4YZ 0.00613 61 5 H 1S 0.52451 62 2S 0.32333 63 6 H 1S 0.51919 64 2S 0.31715 65 7 H 1S 0.52186 66 2S 0.32130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369104 0.340793 -0.122201 -0.116289 0.360974 0.372065 2 C 0.340793 4.032530 0.481581 0.502082 -0.030161 -0.022779 3 O -0.122201 0.481581 8.528384 -0.085749 0.003841 0.001839 4 O -0.116289 0.502082 -0.085749 8.499092 0.008163 0.001228 5 H 0.360974 -0.030161 0.003841 0.008163 0.554079 -0.023878 6 H 0.372065 -0.022779 0.001839 0.001228 -0.023878 0.532369 7 H 0.366922 -0.026662 0.005061 0.002624 -0.025176 -0.024501 7 1 C 0.366922 2 C -0.026662 3 O 0.005061 4 O 0.002624 5 H -0.025176 6 H -0.024501 7 H 0.544891 Mulliken charges: 1 1 C -0.571367 2 C 0.722616 3 O -0.812755 4 O -0.811151 5 H 0.152158 6 H 0.163657 7 H 0.156842 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098710 2 C 0.722616 3 O -0.812755 4 O -0.811151 Electronic spatial extent (au): = 255.3880 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0611 Y= -0.1314 Z= 0.0245 Tot= 5.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6592 YY= -34.9224 ZZ= -24.0399 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1187 YY= -5.3819 ZZ= 5.5006 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6086 YYY= -0.8982 ZZZ= 0.4461 XYY= -6.7662 XXY= 0.6152 XXZ= 0.1371 XZZ= 0.6924 YZZ= 0.3822 YYZ= -0.3007 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3246 YYYY= -137.2500 ZZZZ= -27.4179 XXXY= -0.1358 XXXZ= -0.2778 YYYX= 0.4176 YYYZ= 0.0214 ZZZX= -0.8099 ZZZY= 0.0255 XXYY= -53.2811 XXZZ= -31.7376 YYZZ= -25.5628 XXYZ= -0.0290 YYXZ= 0.6253 ZZXY= -0.7725 N-N= 1.113803285279D+02 E-N=-7.672774911147D+02 KE= 2.266832590659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.460230 29.148545 2 O -20.458018 29.148549 3 O -11.305732 16.015551 4 O -11.196569 16.002588 5 O -1.324501 2.462455 6 O -1.223135 2.762194 7 O -0.947821 1.391872 8 O -0.677277 2.084020 9 O -0.578881 1.739647 10 O -0.577809 1.754951 11 O -0.566985 1.101525 12 O -0.515790 1.521461 13 O -0.478984 1.524596 14 O -0.369785 2.368645 15 O -0.363322 2.135981 16 O -0.358216 2.179049 17 V 0.255425 1.525675 18 V 0.278741 0.893583 19 V 0.335624 0.806646 20 V 0.366984 1.135402 21 V 0.441666 1.581198 22 V 0.525435 1.668894 23 V 0.589767 1.559707 24 V 0.781135 1.855248 25 V 0.845906 1.782241 26 V 0.863364 2.745095 27 V 0.875711 1.990658 28 V 0.899306 2.847585 29 V 0.975169 3.054712 30 V 1.050559 2.276459 31 V 1.139465 2.732946 32 V 1.152609 2.782550 33 V 1.175999 2.793609 34 V 1.237132 2.727063 35 V 1.248462 2.951843 36 V 1.316574 3.643931 37 V 1.378168 2.774851 38 V 1.393004 3.414298 39 V 1.408837 3.575207 40 V 1.450345 2.746048 41 V 1.708298 2.546213 42 V 1.773710 2.692820 43 V 1.832933 2.673760 44 V 1.924940 3.200231 45 V 2.100955 3.182986 46 V 2.118339 2.992177 47 V 2.149053 2.850385 48 V 2.192028 2.833040 49 V 2.234225 3.065778 50 V 2.246183 3.250595 51 V 2.311450 3.430162 52 V 2.363769 3.250129 53 V 2.472100 3.558703 54 V 2.578643 3.612591 55 V 2.610875 3.666009 56 V 2.792602 4.062803 57 V 2.844787 3.733043 58 V 3.090771 3.923564 59 V 3.193372 4.788926 60 V 3.294703 4.627319 61 V 3.346492 5.033861 62 V 3.516501 4.899022 63 V 4.290168 10.370576 64 V 4.554020 10.814170 65 V 4.584709 10.409859 66 V 4.891087 10.353013 Total kinetic energy from orbitals= 2.266832590659D+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: Acetate anion Storage needed: 13416 in NPA, 17686 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -11.06135 2 C 1 S Val( 2S) 1.14225 -0.29064 3 C 1 S Ryd( 3S) 0.00038 1.50744 4 C 1 S Ryd( 4S) 0.00001 4.65479 5 C 1 px Val( 2p) 1.15199 -0.06399 6 C 1 px Ryd( 3p) 0.00104 0.78448 7 C 1 py Val( 2p) 1.22338 -0.04555 8 C 1 py Ryd( 3p) 0.00201 0.91398 9 C 1 pz Val( 2p) 1.22718 -0.05665 10 C 1 pz Ryd( 3p) 0.00023 0.85546 11 C 1 dxy Ryd( 3d) 0.00094 2.46016 12 C 1 dxz Ryd( 3d) 0.00062 2.23645 13 C 1 dyz Ryd( 3d) 0.00128 2.39028 14 C 1 dx2y2 Ryd( 3d) 0.00181 2.55976 15 C 1 dz2 Ryd( 3d) 0.00135 2.45562 16 C 2 S Cor( 1S) 1.99961 -11.18267 17 C 2 S Val( 2S) 0.76823 -0.03914 18 C 2 S Ryd( 3S) 0.00559 1.61246 19 C 2 S Ryd( 4S) 0.00028 3.67818 20 C 2 px Val( 2p) 0.85600 0.10152 21 C 2 px Ryd( 3p) 0.01247 0.94265 22 C 2 py Val( 2p) 0.69419 0.20775 23 C 2 py Ryd( 3p) 0.02741 0.96583 24 C 2 pz Val( 2p) 0.64581 0.07259 25 C 2 pz Ryd( 3p) 0.00448 0.82794 26 C 2 dxy Ryd( 3d) 0.00310 2.94659 27 C 2 dxz Ryd( 3d) 0.00066 2.36480 28 C 2 dyz Ryd( 3d) 0.00336 2.74007 29 C 2 dx2y2 Ryd( 3d) 0.00412 3.18150 30 C 2 dz2 Ryd( 3d) 0.00046 2.78800 31 O 3 S Cor( 1S) 1.99979 -20.20429 32 O 3 S Val( 2S) 1.72555 -1.07681 33 O 3 S Ryd( 3S) 0.00052 2.33494 34 O 3 S Ryd( 4S) 0.00008 3.41583 35 O 3 px Val( 2p) 1.86791 -0.35926 36 O 3 px Ryd( 3p) 0.00139 1.55376 37 O 3 py Val( 2p) 1.64675 -0.33608 38 O 3 py Ryd( 3p) 0.00042 1.74247 39 O 3 pz Val( 2p) 1.67936 -0.29563 40 O 3 pz Ryd( 3p) 0.00106 1.37080 41 O 3 dxy Ryd( 3d) 0.00461 2.53964 42 O 3 dxz Ryd( 3d) 0.00104 2.18660 43 O 3 dyz Ryd( 3d) 0.00395 2.23105 44 O 3 dx2y2 Ryd( 3d) 0.00435 2.53321 45 O 3 dz2 Ryd( 3d) 0.00141 2.37821 46 O 4 S Cor( 1S) 1.99979 -20.20582 47 O 4 S Val( 2S) 1.72492 -1.07769 48 O 4 S Ryd( 3S) 0.00044 2.26339 49 O 4 S Ryd( 4S) 0.00010 3.51921 50 O 4 px Val( 2p) 1.85089 -0.35970 51 O 4 px Ryd( 3p) 0.00124 1.58082 52 O 4 py Val( 2p) 1.66633 -0.33987 53 O 4 py Ryd( 3p) 0.00050 1.73640 54 O 4 pz Val( 2p) 1.66946 -0.29412 55 O 4 pz Ryd( 3p) 0.00111 1.36271 56 O 4 dxy Ryd( 3d) 0.00491 2.58818 57 O 4 dxz Ryd( 3d) 0.00137 2.18938 58 O 4 dyz Ryd( 3d) 0.00369 2.22609 59 O 4 dx2y2 Ryd( 3d) 0.00409 2.48547 60 O 4 dz2 Ryd( 3d) 0.00140 2.37053 61 H 5 S Val( 1S) 0.78834 0.18172 62 H 5 S Ryd( 2S) 0.00120 0.82962 63 H 6 S Val( 1S) 0.77787 0.17194 64 H 6 S Ryd( 2S) 0.00062 0.83796 65 H 7 S Val( 1S) 0.78291 0.17707 66 H 7 S Ryd( 2S) 0.00103 0.83300 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.75383 1.99937 4.74480 0.00966 6.75383 C 2 0.97423 1.99961 2.96423 0.06193 5.02577 O 3 -0.93820 1.99979 6.91958 0.01883 8.93820 O 4 -0.93024 1.99979 6.91159 0.01885 8.93024 H 5 0.21047 0.00000 0.78834 0.00120 0.78953 H 6 0.22152 0.00000 0.77787 0.00062 0.77848 H 7 0.21605 0.00000 0.78291 0.00103 0.78395 ======================================================================= * Total * -1.00000 7.99857 23.88931 0.11212 32.00000 Natural Population -------------------------------------------------------- Core 7.99857 ( 99.9821% of 8) Valence 23.88931 ( 99.5388% of 24) Natural Minimal Basis 31.88788 ( 99.6496% of 32) Natural Rydberg Basis 0.11212 ( 0.3504% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.60)3d( 0.01) C 2 [core]2S( 0.77)2p( 2.20)3S( 0.01)3p( 0.04)3d( 0.01) O 3 [core]2S( 1.73)2p( 5.19)3d( 0.02) O 4 [core]2S( 1.72)2p( 5.19)3d( 0.02) H 5 1S( 0.79) H 6 1S( 0.78) H 7 1S( 0.78) 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 31.41580 0.58420 4 7 0 5 1 1 0.40 2(2) 1.90 31.42582 0.57418 4 7 0 5 1 1 0.41 3(3) 1.90 31.41580 0.58420 4 7 0 5 1 1 0.40 4(4) 1.90 31.42582 0.57418 4 7 0 5 1 1 0.41 5(5) 1.90 31.41580 0.58420 4 7 0 5 1 1 0.40 6(6) 1.90 31.42582 0.57418 4 7 0 5 1 1 0.41 7(7) 1.90 31.41580 0.58420 4 7 0 5 1 1 0.40 8(8) 1.90 31.42582 0.57418 4 7 0 5 1 1 0.41 9(9) 1.90 31.41580 0.58420 4 7 0 5 1 1 0.40 10(1) 1.80 31.42582 0.57418 4 7 0 5 1 1 0.41 11(2) 1.80 31.41580 0.58420 4 7 0 5 1 1 0.40 12(3) 1.80 31.42582 0.57418 4 7 0 5 1 1 0.41 13(4) 1.80 31.41580 0.58420 4 7 0 5 1 1 0.40 14(5) 1.80 31.42582 0.57418 4 7 0 5 1 1 0.41 15(6) 1.80 31.41580 0.58420 4 7 0 5 1 1 0.40 16(7) 1.80 31.42582 0.57418 4 7 0 5 1 1 0.41 17(8) 1.80 31.41580 0.58420 4 7 0 5 1 1 0.40 18(9) 1.80 31.42582 0.57418 4 7 0 5 1 1 0.41 19(1) 1.70 31.42582 0.57418 4 7 0 5 1 1 0.41 20(2) 1.70 31.41580 0.58420 4 7 0 5 1 1 0.40 21(3) 1.70 31.42582 0.57418 4 7 0 5 1 1 0.41 22(4) 1.70 31.41580 0.58420 4 7 0 5 1 1 0.40 23(5) 1.70 31.42582 0.57418 4 7 0 5 1 1 0.41 24(6) 1.70 31.41580 0.58420 4 7 0 5 1 1 0.40 25(7) 1.70 31.42582 0.57418 4 7 0 5 1 1 0.41 26(8) 1.70 31.41580 0.58420 4 7 0 5 1 1 0.40 27(9) 1.70 31.42582 0.57418 4 7 0 5 1 1 0.41 28(1) 1.60 31.11926 0.88074 4 6 0 6 0 1 0.41 29(2) 1.60 31.11926 0.88074 4 6 0 6 0 1 0.41 30(1) 1.50 31.11926 0.88074 4 6 0 6 0 1 0.41 31(2) 1.50 31.11926 0.88074 4 6 0 6 0 1 0.41 32(1) 1.90 31.42582 0.57418 4 7 0 5 1 1 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99856 ( 99.982% of 8) Valence Lewis 23.42725 ( 97.614% of 24) ================== ============================ Total Lewis 31.42582 ( 98.206% of 32) ----------------------------------------------------- Valence non-Lewis 0.50647 ( 1.583% of 32) Rydberg non-Lewis 0.06771 ( 0.212% of 32) ================== ============================ Total non-Lewis 0.57418 ( 1.794% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99605) BD ( 1) C 1 - C 2 ( 54.66%) 0.7393* C 1 s( 27.27%)p 2.66( 72.62%)d 0.00( 0.11%) 0.0002 0.5222 -0.0018 0.0015 0.8519 0.0053 0.0100 0.0027 -0.0171 0.0024 0.0016 0.0000 0.0000 0.0303 -0.0137 ( 45.34%) 0.6733* C 2 s( 34.71%)p 1.88( 65.14%)d 0.00( 0.15%) 0.0000 0.5880 0.0372 0.0056 -0.8065 -0.0047 -0.0284 -0.0019 -0.0083 -0.0003 0.0024 -0.0001 0.0000 0.0361 -0.0149 2. (1.99258) BD ( 1) C 1 - H 5 ( 60.61%) 0.7785* C 1 s( 24.80%)p 3.03( 75.08%)d 0.00( 0.12%) -0.0001 0.4980 -0.0010 -0.0004 -0.2995 -0.0077 -0.7887 0.0036 -0.1978 0.0003 0.0190 0.0039 0.0120 -0.0216 -0.0145 ( 39.39%) 0.6277* H 5 s(100.00%) 1.0000 0.0008 3. (1.98388) BD ( 1) C 1 - H 6 ( 60.91%) 0.7804* C 1 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) -0.0001 0.4870 0.0003 -0.0005 -0.2846 -0.0098 0.2154 -0.0021 0.7963 -0.0040 -0.0053 -0.0160 0.0143 0.0009 0.0264 ( 39.09%) 0.6252* H 6 s(100.00%) 1.0000 -0.0001 4. (1.98859) BD ( 1) C 1 - H 7 ( 60.77%) 0.7796* C 1 s( 24.21%)p 3.13( 75.67%)d 0.00( 0.12%) -0.0001 0.4920 -0.0003 -0.0005 -0.3192 -0.0086 0.5744 -0.0041 -0.5699 0.0021 -0.0153 0.0125 -0.0261 -0.0100 0.0044 ( 39.23%) 0.6263* H 7 s(100.00%) 1.0000 0.0005 5. (1.99586) BD ( 1) C 2 - O 3 ( 32.60%) 0.5709* C 2 s( 30.69%)p 2.25( 69.10%)d 0.01( 0.22%) 0.0000 0.5535 -0.0216 -0.0048 0.3787 0.0380 0.7051 0.0494 -0.2151 0.0177 0.0326 -0.0054 -0.0127 -0.0271 -0.0133 ( 67.40%) 0.8210* O 3 s( 38.09%)p 1.62( 61.51%)d 0.01( 0.40%) 0.0000 0.6171 -0.0062 -0.0042 -0.2966 -0.0033 -0.6905 -0.0105 -0.2243 0.0005 0.0409 0.0055 0.0115 -0.0370 -0.0285 6. (1.99494) BD ( 2) C 2 - O 3 ( 19.49%) 0.4415* C 2 s( 1.87%)p52.19( 97.71%)d 0.23( 0.42%) 0.0000 0.1367 -0.0066 -0.0017 0.0839 0.0117 0.1447 0.0133 0.9711 -0.0761 0.0052 0.0235 0.0598 -0.0073 -0.0026 ( 80.51%) 0.8973* O 3 s( 1.93%)p50.74( 97.78%)d 0.15( 0.29%) 0.0000 0.1388 -0.0001 -0.0009 -0.0877 -0.0003 -0.1540 -0.0020 0.9728 -0.0029 0.0100 -0.0230 -0.0469 -0.0077 -0.0074 7. (1.99809) BD ( 1) C 2 - O 4 ( 33.12%) 0.5755* C 2 s( 32.72%)p 2.05( 67.07%)d 0.01( 0.21%) 0.0000 0.5715 -0.0233 -0.0052 0.4389 0.0426 -0.6882 -0.0489 -0.0158 0.0020 -0.0369 -0.0007 0.0035 -0.0229 -0.0133 ( 66.88%) 0.8178* O 4 s( 39.91%)p 1.50( 59.68%)d 0.01( 0.41%) 0.0000 0.6317 -0.0058 -0.0039 -0.3569 -0.0044 0.6807 0.0104 -0.0770 0.0001 -0.0471 0.0023 -0.0043 -0.0313 -0.0291 8. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99961) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) 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 11. (1.99979) CR ( 1) O 4 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. (1.97822) LP ( 1) O 3 s( 59.93%)p 0.67( 40.03%)d 0.00( 0.05%) -0.0005 0.7741 0.0025 0.0026 0.2652 0.0028 0.5744 0.0043 0.0047 0.0000 -0.0146 -0.0001 -0.0003 0.0131 0.0098 13. (1.92319) LP ( 2) O 3 s( 0.01%)p99.99( 99.81%)d16.70( 0.18%) -0.0001 0.0104 0.0004 -0.0006 -0.9121 0.0028 0.4072 0.0006 -0.0192 -0.0002 0.0278 0.0007 0.0006 0.0322 -0.0012 14. (1.97786) LP ( 1) O 4 s( 59.82%)p 0.67( 40.13%)d 0.00( 0.05%) -0.0005 0.7734 0.0024 0.0024 0.3066 0.0031 -0.5543 -0.0039 0.0049 0.0000 0.0164 -0.0001 0.0003 0.0109 0.0097 15. (1.92488) LP ( 2) O 4 s( 0.01%)p99.99( 99.81%)d17.59( 0.18%) -0.0001 0.0101 -0.0011 -0.0005 -0.8799 0.0020 -0.4727 -0.0001 -0.0186 -0.0002 -0.0231 0.0008 -0.0005 0.0357 -0.0011 16. (1.67312) LP ( 3) O 4 s( 0.21%)p99.99( 99.49%)d 1.47( 0.30%) 0.0000 0.0453 0.0011 -0.0003 -0.0455 0.0003 0.0466 0.0003 0.9953 -0.0083 -0.0042 -0.0282 0.0468 -0.0016 -0.0031 17. (0.00196) RY*( 1) C 1 s( 0.04%)p99.99( 99.55%)d10.27( 0.41%) 0.0000 0.0002 0.0199 -0.0003 0.0038 -0.0030 -0.0051 -0.9974 -0.0002 0.0241 -0.0400 0.0018 0.0402 -0.0243 -0.0166 18. (0.00107) RY*( 2) C 1 s( 31.24%)p 2.19( 68.38%)d 0.01( 0.38%) 0.0000 -0.0075 0.5583 -0.0248 0.0124 -0.8267 -0.0024 0.0134 -0.0028 -0.0058 -0.0156 -0.0132 -0.0044 -0.0155 0.0561 19. (0.00027) RY*( 3) C 1 s( 0.40%)p99.99( 68.08%)d79.11( 31.52%) 0.0000 -0.0003 0.0628 -0.0066 -0.0058 0.0196 0.0026 0.0209 0.0156 0.8245 0.0547 0.5466 0.0290 0.0653 -0.0909 20. (0.00021) RY*( 4) C 1 s( 0.22%)p 2.71( 0.60%)d99.99( 99.17%) 0.0000 0.0006 0.0467 0.0069 -0.0023 0.0547 -0.0313 0.0283 0.0015 0.0355 -0.9628 0.0433 -0.1589 0.1568 0.1144 21. (0.00010) RY*( 5) C 1 s( 36.20%)p 0.50( 17.95%)d 1.27( 45.85%) 0.0000 0.0045 0.5913 0.1112 -0.0214 0.3959 -0.0012 0.0029 -0.0192 0.1479 0.1055 -0.3662 0.1982 0.5101 0.1173 22. (0.00006) RY*( 6) C 1 s( 25.75%)p 0.83( 21.46%)d 2.05( 52.79%) 23. (0.00003) RY*( 7) C 1 s( 12.41%)p 0.36( 4.45%)d 6.70( 83.15%) 24. (0.00000) RY*( 8) C 1 s( 0.40%)p41.42( 16.58%)d99.99( 83.02%) 25. (0.00000) RY*( 9) C 1 s( 93.09%)p 0.03( 3.17%)d 0.04( 3.75%) 26. (0.00000) RY*(10) C 1 s( 0.27%)p 0.90( 0.24%)d99.99( 99.49%) 27. (0.02599) RY*( 1) C 2 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.07%) 0.0000 0.0016 0.0059 0.0025 0.0018 -0.0369 -0.0755 0.9910 -0.0037 -0.0010 0.1023 -0.0003 0.0127 -0.0098 0.0010 28. (0.01620) RY*( 2) C 2 s( 23.70%)p 2.89( 68.40%)d 0.33( 7.91%) 0.0000 0.0405 0.4850 -0.0098 0.0695 -0.8233 0.0027 -0.0331 0.0027 -0.0117 0.0235 0.0051 -0.0038 0.2793 -0.0218 29. (0.00577) RY*( 3) C 2 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0030 -0.0036 0.0048 0.0019 0.0051 -0.0051 0.0094 0.0663 0.0715 0.0347 0.0148 -0.9944 0.0073 0.0016 30. (0.00262) RY*( 4) C 2 s( 16.20%)p 0.07( 1.08%)d 5.11( 82.72%) 0.0000 -0.0015 0.3575 -0.1851 -0.0263 -0.0992 -0.0006 -0.0069 0.0017 0.0135 -0.0711 -0.0157 -0.0111 -0.9065 0.0097 31. (0.00191) RY*( 5) C 2 s( 0.00%)p 1.00( 1.31%)d75.44( 98.69%) 0.0000 0.0002 0.0003 0.0010 -0.0011 -0.0059 0.0417 0.1063 0.0004 0.0002 -0.9898 0.0016 -0.0332 0.0778 0.0053 32. (0.00158) RY*( 6) C 2 s( 0.22%)p99.99( 79.92%)d90.45( 19.86%) 0.0000 0.0002 0.0236 0.0405 0.0008 0.0046 0.0003 0.0004 0.0768 0.8907 -0.0008 -0.4400 0.0629 0.0211 0.0242 33. (0.00018) RY*( 7) C 2 s( 82.81%)p 0.20( 16.22%)d 0.01( 0.97%) 0.0000 -0.0113 0.6457 0.6411 0.0262 0.4001 0.0007 0.0095 -0.0032 -0.0367 0.0059 0.0298 0.0014 0.0782 0.0517 34. (0.00013) RY*( 8) C 2 s( 76.62%)p 0.19( 14.73%)d 0.11( 8.65%) 0.0000 0.0153 -0.4657 0.7410 -0.0165 -0.3831 -0.0002 -0.0141 -0.0005 -0.0048 -0.0212 0.0175 0.0003 -0.2908 0.0348 35. (0.00000) RY*( 9) C 2 s( 0.04%)p99.99( 19.35%)d99.99( 80.61%) 36. (0.00001) RY*(10) C 2 s( 0.42%)p 0.23( 0.09%)d99.99( 99.49%) 37. (0.00172) RY*( 1) O 3 s( 10.18%)p 8.04( 81.86%)d 0.78( 7.96%) 0.0000 -0.0059 0.3140 -0.0564 0.0128 0.8718 0.0075 -0.2341 -0.0010 -0.0599 0.2706 -0.0046 -0.0013 -0.0426 -0.0672 38. (0.00103) RY*( 2) O 3 s( 0.15%)p99.99( 96.82%)d19.68( 3.03%) 0.0000 0.0006 0.0387 0.0064 -0.0006 -0.0641 -0.0012 0.0468 -0.0083 -0.9807 -0.0148 -0.1708 -0.0289 0.0072 0.0030 39. (0.00052) RY*( 3) O 3 s( 59.40%)p 0.50( 29.54%)d 0.19( 11.05%) 0.0000 -0.0032 0.7695 -0.0427 0.0096 -0.2541 0.0047 0.4766 0.0001 0.0605 0.3235 0.0179 0.0122 -0.0661 -0.0329 40. (0.00009) RY*( 4) O 3 s( 3.17%)p 8.47( 26.84%)d22.08( 69.99%) 41. (0.00003) RY*( 5) O 3 s( 39.22%)p 0.04( 1.44%)d 1.51( 59.33%) 42. (0.00004) RY*( 6) O 3 s( 41.71%)p 0.79( 32.94%)d 0.61( 25.35%) 43. (0.00001) RY*( 7) O 3 s( 0.51%)p 6.00( 3.04%)d99.99( 96.45%) 44. (0.00000) RY*( 8) O 3 s( 0.06%)p 5.31( 0.32%)d99.99( 99.62%) 45. (0.00001) RY*( 9) O 3 s( 41.63%)p 0.49( 20.32%)d 0.91( 38.06%) 46. (0.00001) RY*(10) O 3 s( 4.02%)p 1.93( 7.75%)d21.97( 88.23%) 47. (0.00159) RY*( 1) O 4 s( 6.67%)p12.71( 84.75%)d 1.29( 8.59%) 0.0000 -0.0062 0.2419 -0.0900 0.0136 0.8577 -0.0077 0.3283 -0.0015 -0.0611 -0.2840 -0.0046 0.0016 0.0068 -0.0717 48. (0.00102) RY*( 2) O 4 s( 0.19%)p99.99( 96.81%)d15.37( 2.99%) 0.0000 0.0004 0.0439 0.0045 -0.0005 -0.0573 0.0010 -0.0526 -0.0140 -0.9807 0.0151 -0.1709 0.0215 0.0049 0.0031 49. (0.00051) RY*( 3) O 4 s( 59.48%)p 0.47( 28.06%)d 0.21( 12.46%) 0.0000 -0.0034 0.7707 -0.0294 0.0103 -0.1414 -0.0037 -0.5068 0.0002 0.0606 -0.3501 0.0196 -0.0116 0.0089 -0.0377 50. (0.00011) RY*( 4) O 4 s( 16.52%)p 1.26( 20.75%)d 3.80( 62.73%) 0.0000 0.0178 -0.0102 0.4059 -0.0096 0.2986 0.0529 -0.3396 0.0007 0.0069 0.2950 0.0235 -0.0046 0.6463 0.3494 51. (0.00004) RY*( 5) O 4 s( 62.92%)p 0.46( 28.75%)d 0.13( 8.33%) 52. (0.00003) RY*( 6) O 4 s( 15.50%)p 0.14( 2.20%)d 5.31( 82.30%) 53. (0.00000) RY*( 7) O 4 s( 0.25%)p12.02( 3.06%)d99.99( 96.69%) 54. (0.00000) RY*( 8) O 4 s( 0.02%)p14.07( 0.27%)d99.99( 99.71%) 55. (0.00001) RY*( 9) O 4 s( 33.29%)p 0.58( 19.38%)d 1.42( 47.33%) 56. (0.00000) RY*(10) O 4 s( 5.20%)p 3.24( 16.87%)d14.98( 77.93%) 57. (0.00120) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 58. (0.00062) RY*( 1) H 6 s(100.00%) 0.0001 1.0000 59. (0.00103) RY*( 1) H 7 s(100.00%) -0.0005 1.0000 60. (0.06523) BD*( 1) C 1 - C 2 ( 45.34%) 0.6733* C 1 s( 27.27%)p 2.66( 72.62%)d 0.00( 0.11%) -0.0002 -0.5222 0.0018 -0.0015 -0.8519 -0.0053 -0.0100 -0.0027 0.0171 -0.0024 -0.0016 0.0000 0.0000 -0.0303 0.0137 ( 54.66%) -0.7393* C 2 s( 34.71%)p 1.88( 65.14%)d 0.00( 0.15%) 0.0000 -0.5880 -0.0372 -0.0056 0.8065 0.0047 0.0284 0.0019 0.0083 0.0003 -0.0024 0.0001 0.0000 -0.0361 0.0149 61. (0.00555) BD*( 1) C 1 - H 5 ( 39.39%) 0.6277* C 1 s( 24.80%)p 3.03( 75.08%)d 0.00( 0.12%) 0.0001 -0.4980 0.0010 0.0004 0.2995 0.0077 0.7887 -0.0036 0.1978 -0.0003 -0.0190 -0.0039 -0.0120 0.0216 0.0145 ( 60.61%) -0.7785* H 5 s(100.00%) -1.0000 -0.0008 62. (0.00387) BD*( 1) C 1 - H 6 ( 39.09%) 0.6252* C 1 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) 0.0001 -0.4870 -0.0003 0.0005 0.2846 0.0098 -0.2154 0.0021 -0.7963 0.0040 0.0053 0.0160 -0.0143 -0.0009 -0.0264 ( 60.91%) -0.7804* H 6 s(100.00%) -1.0000 0.0001 63. (0.00473) BD*( 1) C 1 - H 7 ( 39.23%) 0.6263* C 1 s( 24.21%)p 3.13( 75.67%)d 0.00( 0.12%) 0.0001 -0.4920 0.0003 0.0005 0.3192 0.0086 -0.5744 0.0041 0.5699 -0.0021 0.0153 -0.0125 0.0261 0.0100 -0.0044 ( 60.77%) -0.7796* H 7 s(100.00%) -1.0000 -0.0005 64. (0.05926) BD*( 1) C 2 - O 3 ( 67.40%) 0.8210* C 2 s( 30.69%)p 2.25( 69.10%)d 0.01( 0.22%) 0.0000 0.5535 -0.0216 -0.0048 0.3787 0.0380 0.7051 0.0494 -0.2151 0.0177 0.0326 -0.0054 -0.0127 -0.0271 -0.0133 ( 32.60%) -0.5709* O 3 s( 38.09%)p 1.62( 61.51%)d 0.01( 0.40%) 0.0000 0.6171 -0.0062 -0.0042 -0.2966 -0.0033 -0.6905 -0.0105 -0.2243 0.0005 0.0409 0.0055 0.0115 -0.0370 -0.0285 65. (0.32254) BD*( 2) C 2 - O 3 ( 80.51%) 0.8973* C 2 s( 1.87%)p52.19( 97.71%)d 0.23( 0.42%) 0.0000 0.1367 -0.0066 -0.0017 0.0839 0.0117 0.1447 0.0133 0.9711 -0.0761 0.0052 0.0235 0.0598 -0.0073 -0.0026 ( 19.49%) -0.4415* O 3 s( 1.93%)p50.74( 97.78%)d 0.15( 0.29%) 0.0000 0.1388 -0.0001 -0.0009 -0.0877 -0.0003 -0.1540 -0.0020 0.9728 -0.0029 0.0100 -0.0230 -0.0469 -0.0077 -0.0074 66. (0.04528) BD*( 1) C 2 - O 4 ( 66.88%) 0.8178* C 2 s( 32.72%)p 2.05( 67.07%)d 0.01( 0.21%) 0.0000 0.5715 -0.0233 -0.0052 0.4389 0.0426 -0.6882 -0.0489 -0.0158 0.0020 -0.0369 -0.0007 0.0035 -0.0229 -0.0133 ( 33.12%) -0.5755* O 4 s( 39.91%)p 1.50( 59.68%)d 0.01( 0.41%) 0.0000 0.6317 -0.0058 -0.0039 -0.3569 -0.0044 0.6807 0.0104 -0.0770 0.0001 -0.0471 0.0023 -0.0043 -0.0313 -0.0291 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 90.3 1.5 -- -- -- 90.6 182.1 1.1 5. BD ( 1) C 2 - O 3 89.4 65.7 102.9 61.1 14.2 106.4 246.8 15.8 6. BD ( 2) C 2 - O 3 89.4 65.7 11.7 58.8 77.9 10.5 240.6 80.1 7. BD ( 1) C 2 - O 4 89.4 298.5 90.9 303.2 4.9 95.6 117.6 5.1 12. LP ( 1) O 3 -- -- 89.6 65.2 -- -- -- -- 13. LP ( 2) O 3 -- -- 91.1 155.8 -- -- -- -- 14. LP ( 1) O 4 -- -- 89.6 299.0 -- -- -- -- 15. LP ( 2) O 4 -- -- 91.1 208.3 -- -- -- -- 16. LP ( 3) O 4 -- -- 3.8 133.9 -- -- -- -- 65. BD*( 2) C 2 - O 3 89.4 65.7 11.7 58.8 77.9 10.5 240.6 80.1 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 1.93 2.61 0.063 1. BD ( 1) C 1 - C 2 / 47. RY*( 1) O 4 1.84 2.58 0.062 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 1 - H 6 0.53 1.50 0.025 2. BD ( 1) C 1 - H 5 / 27. RY*( 1) C 2 0.68 1.64 0.030 2. BD ( 1) C 1 - H 5 / 28. RY*( 2) C 2 0.66 1.79 0.031 2. BD ( 1) C 1 - H 5 / 64. BD*( 1) C 2 - O 3 3.52 1.51 0.066 2. BD ( 1) C 1 - H 5 / 65. BD*( 2) C 2 - O 3 1.13 0.91 0.031 2. BD ( 1) C 1 - H 5 / 66. BD*( 1) C 2 - O 4 0.53 1.54 0.026 3. BD ( 1) C 1 - H 6 / 28. RY*( 2) C 2 0.75 1.78 0.033 3. BD ( 1) C 1 - H 6 / 32. RY*( 6) C 2 1.05 1.79 0.039 3. BD ( 1) C 1 - H 6 / 65. BD*( 2) C 2 - O 3 5.42 0.90 0.068 3. BD ( 1) C 1 - H 6 / 66. BD*( 1) C 2 - O 4 1.07 1.54 0.036 4. BD ( 1) C 1 - H 7 / 28. RY*( 2) C 2 0.70 1.78 0.032 4. BD ( 1) C 1 - H 7 / 32. RY*( 6) C 2 0.57 1.79 0.029 4. BD ( 1) C 1 - H 7 / 64. BD*( 1) C 2 - O 3 0.53 1.50 0.025 4. BD ( 1) C 1 - H 7 / 65. BD*( 2) C 2 - O 3 2.26 0.90 0.044 4. BD ( 1) C 1 - H 7 / 66. BD*( 1) C 2 - O 4 2.73 1.54 0.058 5. BD ( 1) C 2 - O 3 / 17. RY*( 1) C 1 0.57 2.09 0.031 5. BD ( 1) C 2 - O 3 / 27. RY*( 1) C 2 1.07 2.17 0.043 5. BD ( 1) C 2 - O 3 / 61. BD*( 1) C 1 - H 5 0.72 1.92 0.033 5. BD ( 1) C 2 - O 3 / 65. BD*( 2) C 2 - O 3 1.82 1.43 0.050 6. BD ( 2) C 2 - O 3 / 48. RY*( 2) O 4 1.11 1.89 0.041 6. BD ( 2) C 2 - O 3 / 62. BD*( 1) C 1 - H 6 0.68 1.20 0.025 6. BD ( 2) C 2 - O 3 / 64. BD*( 1) C 2 - O 3 1.28 1.33 0.037 6. BD ( 2) C 2 - O 3 / 65. BD*( 2) C 2 - O 3 2.04 0.73 0.038 7. BD ( 1) C 2 - O 4 / 27. RY*( 1) C 2 1.17 2.21 0.046 7. BD ( 1) C 2 - O 4 / 28. RY*( 2) C 2 0.51 2.35 0.031 7. BD ( 1) C 2 - O 4 / 63. BD*( 1) C 1 - H 7 0.53 1.95 0.029 8. CR ( 1) C 1 / 28. RY*( 2) C 2 1.51 12.19 0.122 8. CR ( 1) C 1 / 33. RY*( 7) C 2 0.58 12.47 0.076 9. CR ( 1) C 2 / 18. RY*( 2) C 1 1.09 12.22 0.103 10. CR ( 1) O 3 / 27. RY*( 1) C 2 4.63 21.19 0.281 10. CR ( 1) O 3 / 28. RY*( 2) C 2 1.89 21.33 0.180 10. CR ( 1) O 3 / 66. BD*( 1) C 2 - O 4 0.71 21.09 0.111 11. CR ( 1) O 4 / 27. RY*( 1) C 2 4.70 21.19 0.283 11. CR ( 1) O 4 / 28. RY*( 2) C 2 1.86 21.33 0.179 11. CR ( 1) O 4 / 64. BD*( 1) C 2 - O 3 0.74 21.05 0.113 12. LP ( 1) O 3 / 27. RY*( 1) C 2 13.81 1.87 0.144 12. LP ( 1) O 3 / 28. RY*( 2) C 2 6.31 2.01 0.101 12. LP ( 1) O 3 / 60. BD*( 1) C 1 - C 2 2.38 1.54 0.055 12. LP ( 1) O 3 / 66. BD*( 1) C 2 - O 4 2.42 1.77 0.059 13. LP ( 2) O 3 / 28. RY*( 2) C 2 0.98 1.49 0.035 13. LP ( 2) O 3 / 30. RY*( 4) C 2 1.18 3.53 0.059 13. LP ( 2) O 3 / 31. RY*( 5) C 2 0.64 3.26 0.042 13. LP ( 2) O 3 / 60. BD*( 1) C 1 - C 2 20.70 1.02 0.130 13. LP ( 2) O 3 / 61. BD*( 1) C 1 - H 5 1.30 1.10 0.034 13. LP ( 2) O 3 / 66. BD*( 1) C 2 - O 4 26.31 1.25 0.163 14. LP ( 1) O 4 / 27. RY*( 1) C 2 14.25 1.87 0.146 14. LP ( 1) O 4 / 28. RY*( 2) C 2 6.21 2.01 0.100 14. LP ( 1) O 4 / 60. BD*( 1) C 1 - C 2 2.46 1.54 0.056 14. LP ( 1) O 4 / 64. BD*( 1) C 2 - O 3 2.47 1.73 0.059 15. LP ( 2) O 4 / 28. RY*( 2) C 2 0.93 1.50 0.034 15. LP ( 2) O 4 / 30. RY*( 4) C 2 1.15 3.53 0.058 15. LP ( 2) O 4 / 31. RY*( 5) C 2 0.66 3.26 0.042 15. LP ( 2) O 4 / 52. RY*( 6) O 4 0.51 2.60 0.033 15. LP ( 2) O 4 / 60. BD*( 1) C 1 - C 2 21.05 1.02 0.131 15. LP ( 2) O 4 / 63. BD*( 1) C 1 - H 7 0.61 1.10 0.024 15. LP ( 2) O 4 / 64. BD*( 1) C 2 - O 3 25.95 1.22 0.159 15. LP ( 2) O 4 / 65. BD*( 2) C 2 - O 3 2.71 0.62 0.039 16. LP ( 3) O 4 / 29. RY*( 3) C 2 3.98 3.02 0.107 16. LP ( 3) O 4 / 35. RY*( 9) C 2 1.04 2.39 0.049 16. LP ( 3) O 4 / 54. RY*( 8) O 4 0.62 2.52 0.039 16. LP ( 3) O 4 / 64. BD*( 1) C 2 - O 3 3.43 1.15 0.060 16. LP ( 3) O 4 / 65. BD*( 2) C 2 - O 3 151.23 0.55 0.257 16. LP ( 3) O 4 / 66. BD*( 1) C 2 - O 4 1.55 1.18 0.041 65. BD*( 2) C 2 - O 3 / 29. RY*( 3) C 2 2.36 2.47 0.168 65. BD*( 2) C 2 - O 3 / 35. RY*( 9) C 2 1.19 1.84 0.104 65. BD*( 2) C 2 - O 3 / 38. RY*( 2) O 3 1.33 1.17 0.088 65. BD*( 2) C 2 - O 3 / 44. RY*( 8) O 3 0.77 1.98 0.087 65. BD*( 2) C 2 - O 3 / 48. RY*( 2) O 4 0.89 1.16 0.071 65. BD*( 2) C 2 - O 3 / 62. BD*( 1) C 1 - H 6 2.35 0.47 0.073 65. BD*( 2) C 2 - O 3 / 63. BD*( 1) C 1 - H 7 1.03 0.48 0.049 65. BD*( 2) C 2 - O 3 / 64. BD*( 1) C 2 - O 3 7.91 0.60 0.141 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2) 1. BD ( 1) C 1 - C 2 1.99605 -0.77834 37(v),47(v),62(g) 2. BD ( 1) C 1 - H 5 1.99258 -0.65837 64(v),65(v),27(v),28(v) 66(v) 3. BD ( 1) C 1 - H 6 1.98388 -0.65581 65(v),66(v),32(v),28(v) 4. BD ( 1) C 1 - H 7 1.98859 -0.65676 66(v),65(v),28(v),32(v) 64(v) 5. BD ( 1) C 2 - O 3 1.99586 -1.18367 65(g),27(g),61(v),17(v) 6. BD ( 2) C 2 - O 3 1.99494 -0.48141 65(g),64(g),48(v),62(v) 7. BD ( 1) C 2 - O 4 1.99809 -1.22282 27(g),63(v),28(g) 8. CR ( 1) C 1 1.99937 -11.06147 28(v),33(v) 9. CR ( 1) C 2 1.99961 -11.18268 18(v) 10. CR ( 1) O 3 1.99979 -20.20580 27(v),28(v),66(v) 11. CR ( 1) O 4 1.99979 -20.20734 27(v),28(v),64(v) 12. LP ( 1) O 3 1.97822 -0.88700 27(v),28(v),66(v),60(v) 13. LP ( 2) O 3 1.92319 -0.36602 66(v),60(v),61(r),30(v) 28(v),31(v) 14. LP ( 1) O 4 1.97786 -0.88765 27(v),28(v),64(v),60(v) 15. LP ( 2) O 4 1.92488 -0.36819 64(v),60(v),65(v),30(v) 28(v),31(v),63(r),52(g) 16. LP ( 3) O 4 1.67312 -0.29872 65(v),29(v),64(v),66(g) 35(v),54(g) 17. RY*( 1) C 1 0.00196 0.90904 18. RY*( 2) C 1 0.00107 1.03354 19. RY*( 3) C 1 0.00027 1.30984 20. RY*( 4) C 1 0.00021 2.51102 21. RY*( 5) C 1 0.00010 1.90849 22. RY*( 6) C 1 0.00006 2.00087 23. RY*( 7) C 1 0.00003 2.53080 24. RY*( 8) C 1 0.00000 2.00976 25. RY*( 9) C 1 0.00000 4.17987 26. RY*( 10) C 1 0.00000 2.40237 27. RY*( 1) C 2 0.02599 0.98381 28. RY*( 2) C 2 0.01620 1.12682 29. RY*( 3) C 2 0.00577 2.71979 30. RY*( 4) C 2 0.00262 3.16484 31. RY*( 5) C 2 0.00191 2.89176 32. RY*( 6) C 2 0.00158 1.13088 33. RY*( 7) C 2 0.00018 1.40711 34. RY*( 8) C 2 0.00013 3.70900 35. RY*( 9) C 2 0.00000 2.08927 36. RY*( 10) C 2 0.00001 2.76233 37. RY*( 1) O 3 0.00172 1.82800 38. RY*( 2) O 3 0.00103 1.41682 39. RY*( 3) O 3 0.00052 2.29757 40. RY*( 4) O 3 0.00009 2.35554 41. RY*( 5) O 3 0.00003 2.35954 42. RY*( 6) O 3 0.00004 1.72471 43. RY*( 7) O 3 0.00001 2.15058 44. RY*( 8) O 3 0.00000 2.22601 45. RY*( 9) O 3 0.00001 3.53124 46. RY*( 10) O 3 0.00001 2.39886 47. RY*( 1) O 4 0.00159 1.80343 48. RY*( 2) O 4 0.00102 1.40968 49. RY*( 3) O 4 0.00051 2.32669 50. RY*( 4) O 4 0.00011 2.67971 51. RY*( 5) O 4 0.00004 1.88403 52. RY*( 6) O 4 0.00003 2.22709 53. RY*( 7) O 4 0.00000 2.15012 54. RY*( 8) O 4 0.00000 2.22311 55. RY*( 9) O 4 0.00001 3.08352 56. RY*( 10) O 4 0.00000 2.53757 57. RY*( 1) H 5 0.00120 0.82905 58. RY*( 1) H 6 0.00062 0.83800 59. RY*( 1) H 7 0.00103 0.83265 60. BD*( 1) C 1 - C 2 0.06523 0.65133 61. BD*( 1) C 1 - H 5 0.00555 0.73625 62. BD*( 1) C 1 - H 6 0.00387 0.71726 63. BD*( 1) C 1 - H 7 0.00473 0.72695 64. BD*( 1) C 2 - O 3 0.05926 0.84728 65. BD*( 2) C 2 - O 3 0.32254 0.24796 64(g),62(v),29(g),38(g) 35(g),63(v),48(v),44(g) 66. BD*( 1) C 2 - O 4 0.04528 0.87932 ------------------------------- Total Lewis 31.42582 ( 98.2057%) Valence non-Lewis 0.50647 ( 1.5827%) Rydberg non-Lewis 0.06771 ( 0.2116%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H3O2(1-)\ZDANOVSKAIA\20-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\Acetate anion\\-1,1\C\C,1,1.541809043\O,2 ,1.268051649,1,115.7531992\O,2,1.267014178,1,116.9700757,3,178.4207043 ,0\H,1,1.092518844,2,111.6412957,3,166.7442685,0\H,1,1.095949616,2,109 .4389526,3,-73.15859619,0\H,1,1.094078062,2,110.4499849,3,44.52279661, 0\\Version=EM64L-G09RevD.01\State=1-A\HF=-227.3298056\MP2=-227.943584\ RMSD=6.055e-09\PG=C01 [X(C2H3O2)]\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:13:57 2019.