Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350795/Gau-15006.inp" -scrdir="/scratch/webmo-13362/350795/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15007. 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 21-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; -------------------- Trifluoroacetic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 F 1 B7 2 A6 3 D5 0 Variables: B1 1.5332 B2 1.33678 B3 0.98257 B4 1.21296 B5 1.34716 B6 1.33868 B7 1.34716 A1 109.19908 A2 108.02753 A3 123.31915 A4 110.39564 A5 110.46148 A6 110.39564 D1 180. D2 180. D3 -59.79697 D4 180. D5 59.79697 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 1.533199 3 8 0 1.262427 0.000000 1.972800 4 1 0 1.242337 0.000000 2.955168 5 8 0 -1.013582 0.000000 2.199483 6 9 0 0.635223 1.091290 -0.469486 7 9 0 -1.254220 0.000000 -0.467973 8 9 0 0.635223 -1.091290 -0.469486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533199 0.000000 3 O 2.342149 1.336776 0.000000 4 H 3.205685 1.888226 0.982573 0.000000 5 O 2.421792 1.212964 2.287269 2.379124 0.000000 6 F 1.347160 2.367525 2.747556 3.645237 3.321576 7 F 1.338681 2.361728 3.505836 4.236826 2.678289 8 F 1.347160 2.367525 2.747556 3.645237 3.321576 6 7 8 6 F 0.000000 7 F 2.181952 0.000000 8 F 2.182580 2.181952 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087556 0.583528 0.000000 2 6 0 -0.293810 -0.901484 0.000000 3 8 0 0.819594 -1.641283 0.000000 4 1 0 0.555783 -2.587778 0.000000 5 8 0 -1.441266 -1.294710 0.000000 6 9 0 0.819594 0.880254 1.091290 7 9 0 -1.010842 1.348766 0.000000 8 9 0 0.819594 0.880254 -1.091290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7898071 2.5055912 2.0665602 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.7102180609 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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 0.087556 0.583528 0.000000 2 C 2 1.9255 1.100 -0.293810 -0.901484 0.000000 3 O 3 1.7500 1.100 0.819594 -1.641283 0.000000 4 H 4 1.4430 1.100 0.555783 -2.587778 0.000000 5 O 5 1.7500 1.100 -1.441266 -1.294710 0.000000 6 F 6 1.6820 1.100 0.819594 0.880254 1.091290 7 F 7 1.6820 1.100 -1.010842 1.348766 0.000000 8 F 8 1.6820 1.100 0.819594 0.880254 -1.091290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.80D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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= 2958147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 963 532. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-14 for 967 963. Error on total polarization charges = 0.00085 SCF Done: E(RHF) = -524.375428867 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0031 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4079553147D-01 E2= -0.1565712553D+00 alpha-beta T2 = 0.2079434739D+00 E2= -0.8031469192D+00 beta-beta T2 = 0.4079553147D-01 E2= -0.1565712553D+00 ANorm= 0.1135576742D+01 E2 = -0.1116289430D+01 EUMP2 = -0.52549171829731D+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") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.36494 -26.36493 -26.36455 -20.65662 -20.60652 Alpha occ. eigenvalues -- -11.54332 -11.44209 -1.74514 -1.65205 -1.65063 Alpha occ. eigenvalues -- -1.49872 -1.40204 -1.04411 -0.91093 -0.84187 Alpha occ. eigenvalues -- -0.83845 -0.80612 -0.73657 -0.72591 -0.72184 Alpha occ. eigenvalues -- -0.68259 -0.68077 -0.67707 -0.66304 -0.64825 Alpha occ. eigenvalues -- -0.60733 -0.51497 -0.49826 Alpha virt. eigenvalues -- 0.12909 0.21974 0.33609 0.39643 0.41853 Alpha virt. eigenvalues -- 0.41889 0.48245 0.57909 0.66363 0.70260 Alpha virt. eigenvalues -- 0.72969 0.79361 0.79798 0.84836 0.88512 Alpha virt. eigenvalues -- 1.01093 1.05461 1.08532 1.14910 1.17980 Alpha virt. eigenvalues -- 1.25092 1.27193 1.32128 1.33319 1.37167 Alpha virt. eigenvalues -- 1.39616 1.48353 1.58943 1.59134 1.61636 Alpha virt. eigenvalues -- 1.62024 1.62199 1.64657 1.64953 1.67065 Alpha virt. eigenvalues -- 1.72110 1.86671 1.87218 1.92116 1.95313 Alpha virt. eigenvalues -- 1.99620 2.00487 2.04607 2.09118 2.10691 Alpha virt. eigenvalues -- 2.10703 2.13977 2.18013 2.22119 2.24376 Alpha virt. eigenvalues -- 2.27216 2.32010 2.33687 2.34539 2.39893 Alpha virt. eigenvalues -- 2.43480 2.50619 2.51879 2.64082 2.79256 Alpha virt. eigenvalues -- 2.80766 2.89673 2.95528 3.01332 3.10824 Alpha virt. eigenvalues -- 3.11989 3.22550 3.29484 3.36837 3.39833 Alpha virt. eigenvalues -- 3.43320 3.45693 4.19414 4.44110 4.68514 Alpha virt. eigenvalues -- 4.70047 4.91191 5.16500 5.84450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.36494 -26.36493 -26.36455 -20.65662 -20.60652 1 1 C 1S 0.00000 -0.00005 -0.00003 0.00000 0.00000 2 2S 0.00000 0.00017 0.00018 0.00003 0.00001 3 2PX 0.00000 0.00047 -0.00042 0.00001 0.00001 4 2PY 0.00000 0.00028 0.00041 0.00002 0.00002 5 2PZ 0.00064 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00181 0.00120 0.00041 -0.00009 7 3PX 0.00000 0.00002 -0.00027 -0.00051 -0.00006 8 3PY 0.00000 -0.00041 -0.00018 0.00003 0.00007 9 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00013 0.00018 0.00003 -0.00002 11 4YY 0.00000 -0.00001 0.00008 -0.00005 0.00002 12 4ZZ 0.00000 0.00028 0.00002 0.00000 0.00000 13 4XY 0.00000 0.00007 -0.00016 0.00000 -0.00007 14 4XZ 0.00020 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00010 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00002 0.00001 0.00000 -0.00001 17 2S 0.00000 0.00020 0.00014 0.00044 0.00048 18 2PX 0.00000 0.00003 0.00000 0.00026 0.00007 19 2PY 0.00000 -0.00005 -0.00003 -0.00016 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.00097 -0.00062 -0.00024 -0.00047 22 3PX 0.00000 0.00008 0.00028 -0.00008 0.00046 23 3PY 0.00000 -0.00071 -0.00053 -0.00046 0.00029 24 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 -0.00001 -0.00013 -0.00082 26 4YY 0.00000 -0.00009 -0.00010 -0.00007 -0.00013 27 4ZZ 0.00000 0.00002 0.00002 -0.00006 -0.00003 28 4XY 0.00000 -0.00007 0.00001 0.00009 -0.00026 29 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00003 0.00001 0.99463 0.00033 32 2S 0.00000 0.00010 0.00005 0.02122 -0.00003 33 2PX 0.00000 0.00000 -0.00001 -0.00127 0.00002 34 2PY 0.00000 0.00005 0.00001 -0.00033 0.00002 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00041 -0.00029 0.00392 0.00010 37 3PX 0.00000 0.00008 0.00008 0.00059 -0.00009 38 3PY 0.00000 -0.00019 -0.00004 0.00031 0.00005 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00006 0.00003 -0.00406 -0.00006 41 4YY 0.00000 0.00007 0.00002 -0.00413 0.00008 42 4ZZ 0.00000 0.00011 0.00003 -0.00396 -0.00006 43 4XY 0.00000 0.00001 0.00000 0.00001 -0.00008 44 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00003 0.00001 0.00044 -0.00002 47 2S 0.00000 -0.00009 -0.00006 -0.00028 0.00001 48 5 O 1S 0.00000 -0.00001 0.00000 -0.00033 0.99470 49 2S 0.00000 -0.00005 -0.00001 0.00001 0.02098 50 2PX 0.00000 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0.00000 0.00000 102 4XX 0.00000 0.00000 0.01476 0.00000 0.00000 103 4YY 0.00000 0.00000 0.01484 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.01481 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PZ 0.33766 102 4XX 0.00000 0.00241 103 4YY 0.00000 0.00036 0.00158 104 4ZZ 0.00000 0.00028 0.00030 0.00375 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00062 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 106 4XZ 0.00167 107 4YZ 0.00000 0.00117 Gross orbital populations: 1 1 1 C 1S 1.99693 2 2S 0.68424 3 2PX 0.50804 4 2PY 0.68260 5 2PZ 0.49309 6 3S 0.09844 7 3PX 0.06161 8 3PY 0.12122 9 3PZ 0.06399 10 4XX 0.01770 11 4YY 0.02984 12 4ZZ 0.02342 13 4XY 0.03282 14 4XZ 0.04541 15 4YZ 0.02072 16 2 C 1S 1.99681 17 2S 0.70278 18 2PX 0.70077 19 2PY 0.69324 20 2PZ 0.41737 21 3S 0.27104 22 3PX -0.01866 23 3PY 0.15865 24 3PZ 0.23655 25 4XX 0.05336 26 4YY 0.02787 27 4ZZ -0.02617 28 4XY 0.05220 29 4XZ 0.03316 30 4YZ 0.00535 31 3 O 1S 1.99535 32 2S 0.90353 33 2PX 0.96661 34 2PY 0.85550 35 2PZ 1.08003 36 3S 0.91834 37 3PX 0.60265 38 3PY 0.54048 39 3PZ 0.76192 40 4XX 0.01254 41 4YY 0.04075 42 4ZZ 0.00162 43 4XY 0.01102 44 4XZ 0.00532 45 4YZ 0.00033 46 4 H 1S 0.42276 47 2S 0.06041 48 5 O 1S 1.99560 49 2S 0.90730 50 2PX 0.91515 51 2PY 1.09413 52 2PZ 0.82080 53 3S 0.97689 54 3PX 0.48662 55 3PY 0.69219 56 3PZ 0.63059 57 4XX 0.01517 58 4YY 0.00260 59 4ZZ -0.00096 60 4XY 0.00793 61 4XZ 0.01221 62 4YZ 0.00156 63 6 F 1S 1.99549 64 2S 0.97944 65 2PX 1.10524 66 2PY 1.17616 67 2PZ 1.00821 68 3S 0.87905 69 3PX 0.70484 70 3PY 0.74481 71 3PZ 0.65371 72 4XX 0.03240 73 4YY 0.02882 74 4ZZ 0.04053 75 4XY 0.00186 76 4XZ 0.00743 77 4YZ 0.00319 78 7 F 1S 1.99548 79 2S 0.98017 80 2PX 1.00727 81 2PY 1.09831 82 2PZ 1.18671 83 3S 0.87662 84 3PX 0.65114 85 3PY 0.69999 86 3PZ 0.74578 87 4XX 0.04092 88 4YY 0.03405 89 4ZZ 0.02802 90 4XY 0.00824 91 4XZ 0.00226 92 4YZ 0.00134 93 8 F 1S 1.99549 94 2S 0.97944 95 2PX 1.10524 96 2PY 1.17616 97 2PZ 1.00821 98 3S 0.87905 99 3PX 0.70484 100 3PY 0.74481 101 3PZ 0.65371 102 4XX 0.03240 103 4YY 0.02882 104 4ZZ 0.04053 105 4XY 0.00186 106 4XZ 0.00743 107 4YZ 0.00319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801669 0.379485 -0.083565 0.005389 -0.052863 0.270131 2 C 0.379485 4.152915 0.302196 -0.007881 0.570715 -0.031168 3 O -0.083565 0.302196 8.294352 0.245888 -0.070502 0.003424 4 H 0.005389 -0.007881 0.245888 0.236170 0.003954 -0.000160 5 O -0.052863 0.570715 -0.070502 0.003954 8.105525 0.000510 6 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 9.178727 7 F 0.289693 -0.030781 0.000772 -0.000036 -0.000059 -0.029897 8 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 -0.030382 7 8 1 C 0.289693 0.270131 2 C -0.030781 -0.031168 3 O 0.000772 0.003424 4 H -0.000036 -0.000160 5 O -0.000059 0.000510 6 F -0.029897 -0.030382 7 F 9.156505 -0.029897 8 F -0.029897 9.178727 Mulliken charges: 1 1 C 1.119929 2 C 0.695687 3 O -0.695989 4 H 0.516836 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.119929 2 C 0.695687 3 O -0.179153 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 Electronic spatial extent (au): = 597.4047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4381 Y= -2.3075 Z= 0.0000 Tot= 2.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1236 YY= -29.9004 ZZ= -36.5164 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6101 YY= 6.6131 ZZ= -0.0029 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5419 YYY= -16.3268 ZZZ= 0.0000 XYY= 9.9094 XXY= 9.5776 XXZ= 0.0000 XZZ= -0.8658 YZZ= 1.9952 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.3248 YYYY= -228.7005 ZZZZ= -91.2862 XXXY= -19.9913 XXXZ= 0.0000 YYYX= -32.8551 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.1181 XXZZ= -46.8981 YYZZ= -68.3348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8277 N-N= 3.357102180609D+02 E-N=-1.917048293790D+03 KE= 5.227375764331D+02 Symmetry A' KE= 4.071071134157D+02 Symmetry A" KE= 1.156304630174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.364944 37.188854 2 O -26.364927 37.190118 3 O -26.364555 37.189349 4 O -20.656615 29.144802 5 O -20.606523 29.149160 6 O -11.543320 16.025344 7 O -11.442088 16.012234 8 O -1.745140 3.314444 9 O -1.652053 3.807342 10 O -1.650634 3.810938 11 O -1.498716 2.502799 12 O -1.402040 2.789265 13 O -1.044106 2.378361 14 O -0.910928 2.476526 15 O -0.841874 2.661785 16 O -0.838453 2.744030 17 O -0.806119 2.369263 18 O -0.736566 2.462603 19 O -0.725905 3.016212 20 O -0.721838 3.035862 21 O -0.682590 2.709636 22 O -0.680769 3.165582 23 O -0.677066 3.230691 24 O -0.663035 3.445343 25 O -0.648247 2.208833 26 O -0.607327 2.586176 27 O -0.514970 2.235438 28 O -0.498255 2.517798 29 V 0.129088 2.066698 30 V 0.219743 1.180871 31 V 0.336086 2.459380 32 V 0.396430 2.484980 33 V 0.418529 3.660632 34 V 0.418895 2.821986 35 V 0.482448 2.340731 36 V 0.579092 2.424989 37 V 0.663630 2.318364 38 V 0.702602 2.296089 39 V 0.729685 2.353218 40 V 0.793606 2.198621 41 V 0.797976 2.233046 42 V 0.848364 2.495188 43 V 0.885116 2.963771 44 V 1.010928 2.914492 45 V 1.054605 2.774934 46 V 1.085320 2.550842 47 V 1.149096 3.509326 48 V 1.179801 3.086753 49 V 1.250916 3.173007 50 V 1.271931 3.752715 51 V 1.321278 3.400508 52 V 1.333192 3.388133 53 V 1.371672 3.327925 54 V 1.396156 3.620240 55 V 1.483534 3.564396 56 V 1.589428 3.841845 57 V 1.591343 3.217511 58 V 1.616359 3.031546 59 V 1.620240 4.377801 60 V 1.621992 2.994109 61 V 1.646565 3.849191 62 V 1.649533 3.776103 63 V 1.670648 3.560394 64 V 1.721096 2.936659 65 V 1.866713 3.010177 66 V 1.872182 3.488025 67 V 1.921158 3.251973 68 V 1.953133 3.058301 69 V 1.996200 3.136943 70 V 2.004866 2.868178 71 V 2.046069 3.636282 72 V 2.091185 2.882812 73 V 2.106907 3.346849 74 V 2.107031 2.936750 75 V 2.139770 3.061870 76 V 2.180125 3.306483 77 V 2.221185 3.285580 78 V 2.243760 3.282228 79 V 2.272156 3.644293 80 V 2.320096 3.797130 81 V 2.336874 4.259107 82 V 2.345390 3.581210 83 V 2.398934 4.363852 84 V 2.434803 3.610767 85 V 2.506192 3.694123 86 V 2.518789 3.808628 87 V 2.640815 3.926574 88 V 2.792558 4.324111 89 V 2.807657 4.155296 90 V 2.896728 3.884571 91 V 2.955281 4.744412 92 V 3.013321 4.672182 93 V 3.108238 4.888206 94 V 3.119893 4.258873 95 V 3.225496 4.598277 96 V 3.294837 5.144975 97 V 3.368370 5.469525 98 V 3.398331 5.662252 99 V 3.433195 5.350122 100 V 3.456927 6.019037 101 V 4.194144 10.450773 102 V 4.441099 10.116267 103 V 4.685138 12.186299 104 V 4.700470 11.473353 105 V 4.911910 10.556652 106 V 5.164999 12.795356 107 V 5.844498 14.694849 Total kinetic energy from orbitals= 5.227375764331D+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: Trifluoroacetic acid Storage needed: 34859 in NPA, 46196 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -11.46112 2 C 1 S Val( 2S) 0.81790 -0.28170 3 C 1 S Ryd( 3S) 0.00534 1.56905 4 C 1 S Ryd( 4S) 0.00048 4.57752 5 C 1 px Val( 2p) 0.54278 0.00447 6 C 1 px Ryd( 3p) 0.01485 0.91176 7 C 1 py Val( 2p) 0.85127 -0.10473 8 C 1 py Ryd( 3p) 0.00861 0.85648 9 C 1 pz Val( 2p) 0.52353 0.00638 10 C 1 pz Ryd( 3p) 0.01255 0.84064 11 C 1 dxy Ryd( 3d) 0.00404 2.60481 12 C 1 dxz Ryd( 3d) 0.00577 2.58427 13 C 1 dyz Ryd( 3d) 0.00299 2.36243 14 C 1 dx2y2 Ryd( 3d) 0.00428 2.48822 15 C 1 dz2 Ryd( 3d) 0.00510 2.55935 16 C 2 S Cor( 1S) 1.99942 -11.32489 17 C 2 S Val( 2S) 0.79888 -0.19507 18 C 2 S Ryd( 3S) 0.00536 1.38110 19 C 2 S Ryd( 4S) 0.00045 3.63223 20 C 2 px Val( 2p) 0.69904 0.07914 21 C 2 px Ryd( 3p) 0.01958 0.92363 22 C 2 py Val( 2p) 0.88923 -0.06636 23 C 2 py Ryd( 3p) 0.00455 0.93124 24 C 2 pz Val( 2p) 0.65932 -0.05796 25 C 2 pz Ryd( 3p) 0.00235 0.76416 26 C 2 dxy Ryd( 3d) 0.00474 2.83900 27 C 2 dxz Ryd( 3d) 0.00391 2.50927 28 C 2 dyz Ryd( 3d) 0.00079 2.24160 29 C 2 dx2y2 Ryd( 3d) 0.00406 2.88881 30 C 2 dz2 Ryd( 3d) 0.00094 2.65729 31 O 3 S Cor( 1S) 1.99977 -20.45402 32 O 3 S Val( 2S) 1.68594 -1.21801 33 O 3 S Ryd( 3S) 0.00070 1.96951 34 O 3 S Ryd( 4S) 0.00006 4.03388 35 O 3 px Val( 2p) 1.69737 -0.51906 36 O 3 px Ryd( 3p) 0.00155 1.33760 37 O 3 py Val( 2p) 1.52741 -0.44634 38 O 3 py Ryd( 3p) 0.00126 1.51183 39 O 3 pz Val( 2p) 1.85025 -0.53440 40 O 3 pz Ryd( 3p) 0.00120 1.20138 41 O 3 dxy Ryd( 3d) 0.00239 2.80176 42 O 3 dxz Ryd( 3d) 0.00273 2.19530 43 O 3 dyz Ryd( 3d) 0.00002 2.03753 44 O 3 dx2y2 Ryd( 3d) 0.00177 2.63157 45 O 3 dz2 Ryd( 3d) 0.00117 2.59248 46 H 4 S Val( 1S) 0.44483 0.29355 47 H 4 S Ryd( 2S) 0.00155 0.75842 48 O 5 S Cor( 1S) 1.99978 -20.33919 49 O 5 S Val( 2S) 1.70852 -1.18746 50 O 5 S Ryd( 3S) 0.00042 2.31024 51 O 5 S Ryd( 4S) 0.00011 3.68530 52 O 5 px Val( 2p) 1.61725 -0.46328 53 O 5 px Ryd( 3p) 0.00086 1.58709 54 O 5 py Val( 2p) 1.84809 -0.47614 55 O 5 py Ryd( 3p) 0.00268 1.42955 56 O 5 pz Val( 2p) 1.47394 -0.35347 57 O 5 pz Ryd( 3p) 0.00054 1.28748 58 O 5 dxy Ryd( 3d) 0.00640 2.41036 59 O 5 dxz Ryd( 3d) 0.00665 2.12717 60 O 5 dyz Ryd( 3d) 0.00095 2.06459 61 O 5 dx2y2 Ryd( 3d) 0.00630 2.49868 62 O 5 dz2 Ryd( 3d) 0.00178 2.26704 63 F 6 S Cor( 1S) 1.99993 -26.09415 64 F 6 S Val( 2S) 1.84449 -1.68772 65 F 6 S Ryd( 3S) 0.00061 2.51005 66 F 6 S Ryd( 4S) 0.00005 3.64532 67 F 6 px Val( 2p) 1.85927 -0.66234 68 F 6 px Ryd( 3p) 0.00021 1.81244 69 F 6 py Val( 2p) 1.94354 -0.68421 70 F 6 py Ryd( 3p) 0.00076 1.71637 71 F 6 pz Val( 2p) 1.75093 -0.63624 72 F 6 pz Ryd( 3p) 0.00020 1.93963 73 F 6 dxy Ryd( 3d) 0.00069 2.25391 74 F 6 dxz Ryd( 3d) 0.00174 2.81708 75 F 6 dyz Ryd( 3d) 0.00131 2.41475 76 F 6 dx2y2 Ryd( 3d) 0.00069 2.27115 77 F 6 dz2 Ryd( 3d) 0.00175 2.56494 78 F 7 S Cor( 1S) 1.99992 -26.09148 79 F 7 S Val( 2S) 1.84034 -1.68442 80 F 7 S Ryd( 3S) 0.00058 2.60591 81 F 7 S Ryd( 4S) 0.00006 3.73016 82 F 7 px Val( 2p) 1.74820 -0.63663 83 F 7 px Ryd( 3p) 0.00026 1.97222 84 F 7 py Val( 2p) 1.85737 -0.66236 85 F 7 py Ryd( 3p) 0.00080 1.83517 86 F 7 pz Val( 2p) 1.94808 -0.68360 87 F 7 pz Ryd( 3p) 0.00022 1.67825 88 F 7 dxy Ryd( 3d) 0.00187 2.90063 89 F 7 dxz Ryd( 3d) 0.00125 2.25863 90 F 7 dyz Ryd( 3d) 0.00068 2.24865 91 F 7 dx2y2 Ryd( 3d) 0.00182 2.45009 92 F 7 dz2 Ryd( 3d) 0.00063 2.43964 93 F 8 S Cor( 1S) 1.99993 -26.09415 94 F 8 S Val( 2S) 1.84449 -1.68772 95 F 8 S Ryd( 3S) 0.00061 2.51005 96 F 8 S Ryd( 4S) 0.00005 3.64532 97 F 8 px Val( 2p) 1.85927 -0.66234 98 F 8 px Ryd( 3p) 0.00021 1.81244 99 F 8 py Val( 2p) 1.94354 -0.68421 100 F 8 py Ryd( 3p) 0.00076 1.71637 101 F 8 pz Val( 2p) 1.75093 -0.63624 102 F 8 pz Ryd( 3p) 0.00020 1.93963 103 F 8 dxy Ryd( 3d) 0.00069 2.25391 104 F 8 dxz Ryd( 3d) 0.00174 2.81708 105 F 8 dyz Ryd( 3d) 0.00131 2.41475 106 F 8 dx2y2 Ryd( 3d) 0.00069 2.27115 107 F 8 dz2 Ryd( 3d) 0.00175 2.56494 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.20120 1.99931 2.73547 0.06402 4.79880 C 2 0.90740 1.99942 3.04647 0.04671 5.09260 O 3 -0.77358 1.99977 6.76097 0.01285 8.77358 H 4 0.55362 0.00000 0.44483 0.00155 0.44638 O 5 -0.67425 1.99978 6.64780 0.02668 8.67425 F 6 -0.40616 1.99993 7.39823 0.00801 9.40616 F 7 -0.40207 1.99992 7.39399 0.00817 9.40207 F 8 -0.40616 1.99993 7.39823 0.00801 9.40616 ======================================================================= * Total * 0.00000 13.99804 41.82599 0.17597 56.00000 Natural Population -------------------------------------------------------- Core 13.99804 ( 99.9860% of 14) Valence 41.82599 ( 99.5857% of 42) Natural Minimal Basis 55.82403 ( 99.6858% of 56) Natural Rydberg Basis 0.17597 ( 0.3142% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 1.92)3S( 0.01)3p( 0.04)3d( 0.02) C 2 [core]2S( 0.80)2p( 2.25)3S( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.69)2p( 5.08)3d( 0.01) H 4 1S( 0.44) O 5 [core]2S( 1.71)2p( 4.94)3d( 0.02) F 6 [core]2S( 1.84)2p( 5.55)3d( 0.01) F 7 [core]2S( 1.84)2p( 5.55)3d( 0.01) F 8 [core]2S( 1.84)2p( 5.55)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.01075 0.98925 7 9 0 12 4 2 0.13 2(2) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 3(3) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 4(4) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 5(5) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 6(6) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 7(7) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 8(8) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 9(9) 1.90 54.64556 1.35444 7 9 0 12 4 2 0.13 10(1) 1.80 55.33431 0.66569 7 8 0 13 0 1 0.13 11(2) 1.80 55.33431 0.66569 7 8 0 13 0 1 0.13 12(1) 1.70 55.33431 0.66569 7 8 0 13 0 1 0.13 13(2) 1.70 55.33431 0.66569 7 8 0 13 0 1 0.13 14(1) 1.60 55.33431 0.66569 7 8 0 13 0 1 0.13 15(2) 1.60 55.33431 0.66569 7 8 0 13 0 1 0.13 16(1) 1.50 53.91769 2.08231 7 5 0 16 0 4 0.84 17(2) 1.50 53.91769 2.08231 7 5 0 16 0 4 0.84 18(1) 1.80 55.33431 0.66569 7 8 0 13 0 1 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99805 ( 99.986% of 14) Valence Lewis 41.33626 ( 98.420% of 42) ================== ============================ Total Lewis 55.33431 ( 98.811% of 56) ----------------------------------------------------- Valence non-Lewis 0.55518 ( 0.991% of 56) Rydberg non-Lewis 0.11051 ( 0.197% of 56) ================== ============================ Total non-Lewis 0.66569 ( 1.189% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98305) BD ( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 31.83%)p 2.14( 67.96%)d 0.01( 0.21%) -0.0001 -0.5637 -0.0216 -0.0106 0.2063 -0.0010 0.7981 -0.0085 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0361 0.0217 ( 49.45%) 0.7032* C 2 s( 33.68%)p 1.96( 66.14%)d 0.01( 0.19%) 0.0001 -0.5793 -0.0340 -0.0063 -0.1621 0.0093 -0.7967 0.0188 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0322 0.0168 2. (1.99358) BD ( 1) C 1 - F 6 ( 25.62%) 0.5062* C 1 s( 22.64%)p 3.39( 76.70%)d 0.03( 0.66%) -0.0002 0.4755 -0.0140 -0.0089 0.4757 0.0183 0.2113 0.0175 0.7033 0.0274 0.0173 0.0635 0.0241 0.0149 0.0384 ( 74.38%) 0.8624* F 6 s( 29.62%)p 2.37( 70.24%)d 0.00( 0.14%) 0.0000 0.5443 0.0022 -0.0002 -0.4562 -0.0026 -0.1884 -0.0034 -0.6773 -0.0036 0.0081 0.0283 0.0122 0.0077 0.0178 3. (1.99416) BD ( 1) C 1 - F 7 ( 25.67%) 0.5067* C 1 s( 22.89%)p 3.34( 76.44%)d 0.03( 0.67%) -0.0002 0.4781 -0.0162 -0.0080 -0.7035 -0.0229 0.5178 0.0277 0.0000 0.0000 -0.0654 0.0000 0.0000 0.0229 -0.0430 ( 74.33%) 0.8622* F 7 s( 30.35%)p 2.29( 69.52%)d 0.00( 0.14%) 0.0000 0.5509 0.0027 -0.0003 0.6847 0.0028 -0.4758 -0.0044 0.0000 0.0000 -0.0302 0.0000 0.0000 0.0113 -0.0181 4. (1.99358) BD ( 1) C 1 - F 8 ( 25.62%) 0.5062* C 1 s( 22.64%)p 3.39( 76.70%)d 0.03( 0.66%) -0.0002 0.4755 -0.0140 -0.0089 0.4757 0.0183 0.2113 0.0175 -0.7033 -0.0274 0.0173 -0.0635 -0.0241 0.0149 0.0384 ( 74.38%) 0.8624* F 8 s( 29.62%)p 2.37( 70.24%)d 0.00( 0.14%) 0.0000 0.5443 0.0022 -0.0002 -0.4562 -0.0026 -0.1884 -0.0034 0.6773 0.0036 0.0081 -0.0283 -0.0122 0.0077 0.0178 5. (1.99611) BD ( 1) C 2 - O 3 ( 31.45%) 0.5608* C 2 s( 30.08%)p 2.31( 69.52%)d 0.01( 0.40%) -0.0002 0.5481 -0.0155 -0.0109 0.6443 0.0340 -0.5273 -0.0289 0.0000 0.0000 -0.0532 0.0000 0.0000 0.0218 -0.0265 ( 68.55%) 0.8280* O 3 s( 33.94%)p 1.94( 65.95%)d 0.00( 0.11%) 0.0000 0.5826 0.0029 -0.0009 -0.6759 -0.0031 0.4501 0.0046 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0205 -0.0167 6. (1.99818) BD ( 1) C 2 - O 5 ( 34.03%) 0.5833* C 2 s( 36.17%)p 1.76( 63.65%)d 0.00( 0.17%) -0.0001 0.6003 -0.0370 -0.0040 -0.7425 -0.0578 -0.2849 -0.0270 0.0000 0.0000 0.0251 0.0000 0.0000 0.0309 -0.0126 ( 65.97%) 0.8122* O 5 s( 41.25%)p 1.41( 58.25%)d 0.01( 0.50%) 0.0000 0.6422 -0.0087 -0.0005 0.7230 0.0108 0.2442 0.0011 0.0000 0.0000 0.0374 0.0000 0.0000 0.0493 -0.0336 7. (1.99098) BD ( 2) C 2 - O 5 ( 27.69%) 0.5262* C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0426 0.0000 -0.0573 -0.0149 0.0000 0.0000 ( 72.31%) 0.8504* O 5 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0027 0.0000 0.0663 0.0241 0.0000 0.0000 8. (1.98611) BD ( 1) O 3 - H 4 ( 77.92%) 0.8827* O 3 s( 22.78%)p 3.38( 77.08%)d 0.01( 0.15%) 0.0002 -0.4772 0.0041 -0.0042 0.1639 -0.0229 0.8621 0.0140 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0132 0.0189 ( 22.08%) 0.4699* H 4 s(100.00%) -1.0000 0.0068 9. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 10. (1.99942) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 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. (1.99977) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99977) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 13. (1.99992) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99992) CR ( 1) F 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 15. (1.99992) CR ( 1) F 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.97761) LP ( 1) O 3 s( 43.25%)p 1.31( 56.68%)d 0.00( 0.07%) -0.0002 0.6576 -0.0011 -0.0020 0.7177 -0.0002 0.2274 -0.0067 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0206 0.0101 17. (1.85308) LP ( 2) O 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0085 0.0000 -0.0382 0.0008 0.0000 0.0000 18. (1.98009) LP ( 1) O 5 s( 58.69%)p 0.70( 41.24%)d 0.00( 0.07%) -0.0005 0.7661 0.0046 0.0000 -0.6063 -0.0067 -0.2117 -0.0012 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0186 0.0110 19. (1.88375) LP ( 2) O 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) -0.0001 0.0050 -0.0022 0.0006 -0.3235 0.0018 0.9445 -0.0054 0.0000 0.0000 0.0448 0.0000 0.0000 -0.0342 0.0003 20. (1.98925) LP ( 1) F 6 s( 70.35%)p 0.42( 29.63%)d 0.00( 0.01%) -0.0002 0.8388 -0.0021 0.0001 0.2945 -0.0024 0.1137 -0.0008 0.4435 -0.0037 -0.0021 -0.0084 -0.0033 -0.0025 -0.0054 21. (1.96168) LP ( 2) F 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0078 -0.0002 0.0014 0.0012 -0.0003 0.9644 0.0000 -0.2628 0.0004 -0.0157 0.0048 -0.0215 0.0068 0.0109 22. (1.95190) LP ( 3) F 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0018 -0.0006 0.0002 0.8391 -0.0012 -0.1437 0.0005 -0.5237 0.0008 -0.0045 -0.0112 0.0078 -0.0153 0.0215 23. (1.98910) LP ( 1) F 7 s( 69.64%)p 0.44( 30.35%)d 0.00( 0.01%) -0.0002 0.8345 -0.0023 0.0002 -0.4489 0.0039 0.3194 -0.0019 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0033 0.0057 24. (1.96130) LP ( 2) F 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0051 0.0016 -0.0008 -0.5731 0.0007 -0.8189 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0281 0.0009 25. (1.94993) LP ( 3) F 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0009 0.0000 0.0246 -0.0186 0.0000 0.0000 26. (1.98925) LP ( 1) F 8 s( 70.35%)p 0.42( 29.63%)d 0.00( 0.01%) -0.0002 0.8388 -0.0021 0.0001 0.2945 -0.0024 0.1137 -0.0008 -0.4435 0.0037 -0.0021 0.0084 0.0033 -0.0025 -0.0054 27. (1.96168) LP ( 2) F 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0078 -0.0002 0.0014 0.0012 -0.0003 0.9644 0.0000 0.2628 -0.0004 -0.0157 -0.0048 0.0215 0.0068 0.0109 28. (1.95190) LP ( 3) F 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0018 -0.0006 0.0002 0.8391 -0.0012 -0.1437 0.0005 0.5237 -0.0008 -0.0045 0.0112 -0.0078 -0.0153 0.0215 29. (0.01719) RY*( 1) C 1 s( 0.08%)p99.99( 89.64%)d99.99( 10.28%) 0.0000 -0.0008 0.0271 0.0050 0.0599 -0.9197 -0.0139 0.2162 0.0000 0.0000 -0.1435 0.0000 0.0000 0.0864 -0.2734 30. (0.01514) RY*( 2) C 1 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0728 0.9108 0.0000 0.4058 0.0215 0.0000 0.0000 31. (0.01167) RY*( 3) C 1 s( 22.65%)p 2.81( 63.74%)d 0.60( 13.61%) 0.0000 0.0349 0.4731 -0.0382 0.0085 -0.1748 0.0476 -0.7775 0.0000 0.0000 0.1622 0.0000 0.0000 -0.2910 -0.1584 32. (0.00341) RY*( 4) C 1 s( 45.51%)p 0.05( 2.32%)d 1.15( 52.17%) 0.0000 -0.0040 0.6620 -0.1297 -0.0231 -0.0627 -0.0150 0.1361 0.0000 0.0000 -0.2681 0.0000 0.0000 0.2833 0.6079 33. (0.00321) RY*( 5) C 1 s( 0.00%)p 1.00( 6.93%)d13.43( 93.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0209 0.2624 0.0000 -0.6243 0.7355 0.0000 0.0000 34. (0.00316) RY*( 6) C 1 s( 6.54%)p 0.96( 6.29%)d13.33( 87.17%) 0.0000 0.0007 0.2484 -0.0610 0.0321 0.2417 -0.0192 -0.0550 0.0000 0.0000 -0.0138 0.0000 0.0000 0.7242 -0.5891 35. (0.00177) RY*( 7) C 1 s( 0.03%)p99.99( 4.01%)d99.99( 95.95%) 0.0000 0.0004 -0.0066 0.0169 -0.0664 -0.1752 0.0200 0.0680 0.0000 0.0000 0.9054 0.0000 0.0000 0.2849 0.2421 36. (0.00156) RY*( 8) C 1 s( 0.00%)p 1.00( 10.50%)d 8.52( 89.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 -0.3163 0.0000 0.6615 0.6763 0.0000 0.0000 37. (0.00041) RY*( 9) C 1 s( 43.67%)p 0.65( 28.38%)d 0.64( 27.96%) 0.0000 -0.0077 0.5129 0.4166 0.0147 0.1582 0.0462 0.5063 0.0000 0.0000 0.1918 0.0000 0.0000 -0.3929 -0.2974 38. (0.00010) RY*(10) C 1 s( 81.52%)p 0.08( 6.90%)d 0.14( 11.58%) 0.0000 0.0115 -0.1062 0.8966 -0.0010 -0.0650 -0.0050 -0.2544 0.0000 0.0000 -0.1386 0.0000 0.0000 0.2555 0.1769 39. (0.01925) RY*( 1) C 2 s( 5.96%)p15.54( 92.63%)d 0.24( 1.41%) 0.0000 0.0277 0.2345 -0.0618 -0.0723 0.9509 0.0012 0.1297 0.0000 0.0000 -0.1140 0.0000 0.0000 -0.0182 -0.0283 40. (0.00741) RY*( 2) C 2 s( 13.72%)p 2.16( 29.60%)d 4.13( 56.68%) 0.0000 0.0314 0.3688 0.0143 0.0227 -0.0959 -0.0671 0.5309 0.0000 0.0000 0.6106 0.0000 0.0000 -0.4395 0.0284 41. (0.00449) RY*( 3) C 2 s( 0.00%)p 1.00( 1.09%)d90.49( 98.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.0887 0.0000 0.9620 -0.2523 0.0000 0.0000 42. (0.00281) RY*( 4) C 2 s( 26.14%)p 0.85( 22.23%)d 1.97( 51.63%) 0.0000 0.0110 0.4886 -0.1501 0.0018 -0.1987 0.0138 0.4274 0.0000 0.0000 -0.1971 0.0000 0.0000 0.6908 0.0161 43. (0.00123) RY*( 5) C 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.9937 0.0000 -0.0743 0.0746 0.0000 0.0000 44. (0.00100) RY*( 6) C 2 s( 13.76%)p 0.33( 4.55%)d 5.94( 81.69%) 0.0000 0.0070 0.3650 -0.0655 -0.0391 -0.2016 -0.0161 0.0560 0.0000 0.0000 -0.7045 0.0000 0.0000 -0.5647 -0.0409 45. (0.00055) RY*( 7) C 2 s( 47.25%)p 0.99( 46.78%)d 0.13( 5.97%) 0.0000 -0.0198 0.6565 0.2028 -0.0014 -0.0248 -0.0340 -0.6827 0.0000 0.0000 0.2237 0.0000 0.0000 0.0579 0.0795 46. (0.00022) RY*( 8) C 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0543 0.0000 0.2564 0.9647 0.0000 0.0000 47. (0.00021) RY*( 9) C 2 s( 91.05%)p 0.05( 4.30%)d 0.05( 4.65%) 0.0000 0.0077 -0.0210 0.9539 -0.0047 0.0192 -0.0029 0.2065 0.0000 0.0000 -0.1320 0.0000 0.0000 0.0659 -0.1572 48. (0.00003) RY*(10) C 2 s( 2.19%)p 0.27( 0.59%)d44.29( 97.21%) 49. (0.00177) RY*( 1) O 3 s( 17.95%)p 4.31( 77.42%)d 0.26( 4.64%) 0.0000 0.0012 0.4219 0.0385 -0.0007 -0.5777 -0.0140 -0.6635 0.0000 0.0000 -0.1384 0.0000 0.0000 0.1576 0.0486 50. (0.00108) RY*( 2) O 3 s( 0.00%)p 1.00( 98.22%)d 0.02( 1.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.9911 0.0000 -0.1331 -0.0083 0.0000 0.0000 51. (0.00051) RY*( 3) O 3 s( 62.69%)p 0.48( 29.99%)d 0.12( 7.32%) 0.0000 -0.0069 0.7917 -0.0019 0.0017 0.5459 0.0013 0.0426 0.0000 0.0000 -0.2300 0.0000 0.0000 -0.1133 -0.0867 52. (0.00010) RY*( 4) O 3 s( 8.86%)p 7.96( 70.58%)d 2.32( 20.56%) 0.0000 0.0138 0.2938 -0.0457 0.0130 -0.4462 -0.0336 0.7109 0.0000 0.0000 -0.1537 0.0000 0.0000 0.4183 0.0837 53. (0.00003) RY*( 5) O 3 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 54. (0.00002) RY*( 6) O 3 s( 8.98%)p 0.02( 0.22%)d10.12( 90.80%) 55. (0.00002) RY*( 7) O 3 s( 99.63%)p 0.00( 0.35%)d 0.00( 0.03%) 56. (0.00001) RY*( 8) O 3 s( 1.87%)p10.86( 20.30%)d41.64( 77.84%) 57. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 1.39%)d71.10( 98.61%) 58. (0.00001) RY*(10) O 3 s( 0.06%)p22.33( 1.44%)d99.99( 98.49%) 59. (0.00157) RY*( 1) H 4 s(100.00%) 0.0068 1.0000 60. (0.00362) RY*( 1) O 5 s( 4.36%)p19.93( 86.91%)d 2.00( 8.73%) 0.0000 0.0037 0.1972 -0.0686 0.0042 -0.3881 0.0242 0.8473 0.0000 0.0000 -0.2736 0.0000 0.0000 0.1046 0.0380 61. (0.00056) RY*( 2) O 5 s( 0.00%)p 1.00( 90.21%)d 0.11( 9.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.9496 0.0000 -0.1905 -0.2482 0.0000 0.0000 62. (0.00024) RY*( 3) O 5 s( 58.12%)p 0.01( 0.30%)d 0.72( 41.58%) 0.0000 -0.0139 0.5654 0.5113 -0.0321 0.0077 -0.0202 0.0381 0.0000 0.0000 0.5061 0.0000 0.0000 0.3724 -0.1449 63. (0.00022) RY*( 4) O 5 s( 25.40%)p 1.15( 29.27%)d 1.78( 45.33%) 0.0000 0.0142 0.4891 -0.1209 0.0513 -0.4810 -0.0095 -0.2420 0.0000 0.0000 0.1256 0.0000 0.0000 -0.5994 0.2798 64. (0.00003) RY*( 5) O 5 s( 74.17%)p 0.20( 14.57%)d 0.15( 11.26%) 65. (0.00003) RY*( 6) O 5 s( 19.47%)p 0.36( 6.93%)d 3.78( 73.60%) 66. (0.00002) RY*( 7) O 5 s( 3.62%)p16.23( 58.76%)d10.39( 37.62%) 67. (0.00001) RY*( 8) O 5 s( 0.00%)p 1.00( 5.97%)d15.74( 94.03%) 68. (0.00000) RY*( 9) O 5 s( 0.00%)p 1.00( 4.31%)d22.18( 95.69%) 69. (0.00001) RY*(10) O 5 s( 14.91%)p 0.27( 4.09%)d 5.43( 81.00%) 70. (0.00111) RY*( 1) F 6 s( 41.21%)p 1.34( 55.05%)d 0.09( 3.74%) 0.0000 -0.0047 0.6410 -0.0350 0.0058 -0.1910 0.0023 -0.7075 0.0090 -0.1153 0.0030 0.1385 0.0759 0.0339 0.1063 71. (0.00042) RY*( 2) F 6 s( 29.99%)p 1.98( 59.38%)d 0.35( 10.63%) 0.0000 -0.0029 0.5312 0.1331 0.0054 -0.2197 0.0072 0.6367 0.0039 -0.3743 0.1924 0.2004 0.1235 -0.1099 -0.0427 72. (0.00020) RY*( 3) F 6 s( 0.17%)p99.99( 89.25%)d63.22( 10.58%) 0.0000 -0.0010 -0.0163 0.0375 -0.0028 0.7543 0.0052 -0.1245 0.0025 -0.5550 0.2278 -0.0816 0.0331 -0.1462 0.1576 73. (0.00007) RY*( 4) F 6 s( 13.22%)p 0.61( 8.02%)d 5.96( 78.76%) 74. (0.00004) RY*( 5) F 6 s( 59.52%)p 0.02( 1.24%)d 0.66( 39.24%) 75. (0.00004) RY*( 6) F 6 s( 0.86%)p 9.04( 7.75%)d99.99( 91.39%) 76. (0.00001) RY*( 7) F 6 s( 17.16%)p 0.08( 1.42%)d 4.75( 81.43%) 77. (0.00001) RY*( 8) F 6 s( 3.19%)p 0.05( 0.15%)d30.35( 96.67%) 78. (0.00001) RY*( 9) F 6 s( 12.61%)p 0.06( 0.70%)d 6.88( 86.69%) 79. (0.00001) RY*(10) F 6 s( 22.12%)p 3.50( 77.36%)d 0.02( 0.52%) 80. (0.00110) RY*( 1) F 7 s( 31.64%)p 2.06( 65.18%)d 0.10( 3.18%) 0.0000 -0.0041 0.5587 -0.0651 -0.0083 -0.1749 0.0065 -0.7881 0.0000 0.0000 -0.1478 0.0000 0.0000 0.0612 -0.0791 81. (0.00047) RY*( 2) F 7 s( 42.17%)p 1.14( 48.00%)d 0.23( 9.82%) 0.0000 -0.0036 0.6323 0.1481 -0.0034 0.5980 0.0115 0.3497 0.0000 0.0000 -0.2060 0.0000 0.0000 -0.1440 -0.1873 82. (0.00024) RY*( 3) F 7 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9334 0.0000 0.3587 0.0076 0.0000 0.0000 83. (0.00006) RY*( 4) F 7 s( 81.41%)p 0.08( 6.62%)d 0.15( 11.97%) 84. (0.00005) RY*( 5) F 7 s( 0.00%)p 1.00( 12.90%)d 6.75( 87.10%) 85. (0.00006) RY*( 6) F 7 s( 2.97%)p 1.05( 3.13%)d31.62( 93.90%) 86. (0.00001) RY*( 7) F 7 s( 18.33%)p 4.18( 76.63%)d 0.28( 5.04%) 87. (0.00001) RY*( 8) F 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 88. (0.00001) RY*( 9) F 7 s( 9.83%)p 0.05( 0.50%)d 9.12( 89.67%) 89. (0.00001) RY*(10) F 7 s( 13.66%)p 0.01( 0.17%)d 6.31( 86.17%) 90. (0.00111) RY*( 1) F 8 s( 41.21%)p 1.34( 55.05%)d 0.09( 3.74%) 0.0000 -0.0047 0.6410 -0.0350 0.0058 -0.1910 0.0023 -0.7075 -0.0090 0.1153 0.0030 -0.1385 -0.0759 0.0339 0.1063 91. (0.00042) RY*( 2) F 8 s( 29.99%)p 1.98( 59.38%)d 0.35( 10.63%) 0.0000 -0.0029 0.5312 0.1331 0.0054 -0.2197 0.0072 0.6367 -0.0039 0.3743 0.1924 -0.2004 -0.1235 -0.1099 -0.0427 92. (0.00020) RY*( 3) F 8 s( 0.17%)p99.99( 89.25%)d63.22( 10.58%) 0.0000 -0.0010 -0.0163 0.0375 -0.0028 0.7543 0.0052 -0.1245 -0.0025 0.5550 0.2278 0.0816 -0.0331 -0.1462 0.1576 93. (0.00007) RY*( 4) F 8 s( 13.22%)p 0.61( 8.02%)d 5.96( 78.76%) 94. (0.00004) RY*( 5) F 8 s( 59.52%)p 0.02( 1.24%)d 0.66( 39.24%) 95. (0.00004) RY*( 6) F 8 s( 0.86%)p 9.04( 7.75%)d99.99( 91.39%) 96. (0.00001) RY*( 7) F 8 s( 17.16%)p 0.08( 1.42%)d 4.75( 81.43%) 97. (0.00001) RY*( 8) F 8 s( 3.19%)p 0.05( 0.15%)d30.35( 96.67%) 98. (0.00001) RY*( 9) F 8 s( 12.61%)p 0.06( 0.70%)d 6.88( 86.69%) 99. (0.00001) RY*(10) F 8 s( 22.12%)p 3.50( 77.36%)d 0.02( 0.52%) 100. (0.09489) BD*( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 31.83%)p 2.14( 67.96%)d 0.01( 0.21%) 0.0001 0.5637 0.0216 0.0106 -0.2063 0.0010 -0.7981 0.0085 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0361 -0.0217 ( 50.55%) -0.7110* C 2 s( 33.68%)p 1.96( 66.14%)d 0.01( 0.19%) -0.0001 0.5793 0.0340 0.0063 0.1621 -0.0093 0.7967 -0.0188 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0322 -0.0168 101. (0.07285) BD*( 1) C 1 - F 6 ( 74.38%) 0.8624* C 1 s( 22.64%)p 3.39( 76.70%)d 0.03( 0.66%) -0.0002 0.4755 -0.0140 -0.0089 0.4757 0.0183 0.2113 0.0175 0.7033 0.0274 0.0173 0.0635 0.0241 0.0149 0.0384 ( 25.62%) -0.5062* F 6 s( 29.62%)p 2.37( 70.24%)d 0.00( 0.14%) 0.0000 0.5443 0.0022 -0.0002 -0.4562 -0.0026 -0.1884 -0.0034 -0.6773 -0.0036 0.0081 0.0283 0.0122 0.0077 0.0178 102. (0.06833) BD*( 1) C 1 - F 7 ( 74.33%) 0.8622* C 1 s( 22.89%)p 3.34( 76.44%)d 0.03( 0.67%) -0.0002 0.4781 -0.0162 -0.0080 -0.7035 -0.0229 0.5178 0.0277 0.0000 0.0000 -0.0654 0.0000 0.0000 0.0229 -0.0430 ( 25.67%) -0.5067* F 7 s( 30.35%)p 2.29( 69.52%)d 0.00( 0.14%) 0.0000 0.5509 0.0027 -0.0003 0.6847 0.0028 -0.4758 -0.0044 0.0000 0.0000 -0.0302 0.0000 0.0000 0.0113 -0.0181 103. (0.07285) BD*( 1) C 1 - F 8 ( 74.38%) 0.8624* C 1 s( 22.64%)p 3.39( 76.70%)d 0.03( 0.66%) -0.0002 0.4755 -0.0140 -0.0089 0.4757 0.0183 0.2113 0.0175 -0.7033 -0.0274 0.0173 -0.0635 -0.0241 0.0149 0.0384 ( 25.62%) -0.5062* F 8 s( 29.62%)p 2.37( 70.24%)d 0.00( 0.14%) 0.0000 0.5443 0.0022 -0.0002 -0.4562 -0.0026 -0.1884 -0.0034 0.6773 0.0036 0.0081 -0.0283 -0.0122 0.0077 0.0178 104. (0.06919) BD*( 1) C 2 - O 3 ( 68.55%) 0.8280* C 2 s( 30.08%)p 2.31( 69.52%)d 0.01( 0.40%) -0.0002 0.5481 -0.0155 -0.0109 0.6443 0.0340 -0.5273 -0.0289 0.0000 0.0000 -0.0532 0.0000 0.0000 0.0218 -0.0265 ( 31.45%) -0.5608* O 3 s( 33.94%)p 1.94( 65.95%)d 0.00( 0.11%) 0.0000 0.5826 0.0029 -0.0009 -0.6759 -0.0031 0.4501 0.0046 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0205 -0.0167 105. (0.01796) BD*( 1) C 2 - O 5 ( 65.97%) 0.8122* C 2 s( 36.17%)p 1.76( 63.65%)d 0.00( 0.17%) -0.0001 0.6003 -0.0370 -0.0040 -0.7425 -0.0578 -0.2849 -0.0270 0.0000 0.0000 0.0251 0.0000 0.0000 0.0309 -0.0126 ( 34.03%) -0.5833* O 5 s( 41.25%)p 1.41( 58.25%)d 0.01( 0.50%) 0.0000 0.6422 -0.0087 -0.0005 0.7230 0.0108 0.2442 0.0011 0.0000 0.0000 0.0374 0.0000 0.0000 0.0493 -0.0336 106. (0.15097) BD*( 2) C 2 - O 5 ( 72.31%) 0.8504* C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0426 0.0000 -0.0573 -0.0149 0.0000 0.0000 ( 27.69%) -0.5262* O 5 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0027 0.0000 0.0663 0.0241 0.0000 0.0000 107. (0.00814) BD*( 1) O 3 - H 4 ( 22.08%) 0.4699* O 3 s( 22.78%)p 3.38( 77.08%)d 0.01( 0.15%) -0.0002 0.4772 -0.0041 0.0042 -0.1639 0.0229 -0.8621 -0.0140 0.0000 0.0000 0.0305 0.0000 0.0000 -0.0132 -0.0189 ( 77.92%) -0.8827* H 4 s(100.00%) 1.0000 -0.0068 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 90.0 255.6 -- -- -- 90.0 78.9 3.3 2. BD ( 1) C 1 - F 6 35.9 22.1 36.7 24.8 1.8 -- -- -- 3. BD ( 1) C 1 - F 7 90.0 145.1 90.0 143.1 2.0 -- -- -- 4. BD ( 1) C 1 - F 8 144.1 22.1 143.3 24.8 1.8 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 326.4 90.0 320.6 5.8 -- -- -- 6. BD ( 1) C 2 - O 5 90.0 198.9 90.0 201.3 2.4 -- -- -- 7. BD ( 2) C 2 - O 5 90.0 198.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - H 4 90.0 254.4 90.0 260.9 6.4 -- -- -- 16. LP ( 1) O 3 -- -- 90.0 17.1 -- -- -- -- 17. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 1) O 5 -- -- 90.0 199.2 -- -- -- -- 19. LP ( 2) O 5 -- -- 90.0 108.9 -- -- -- -- 20. LP ( 1) F 6 -- -- 35.5 21.1 -- -- -- -- 21. LP ( 2) F 6 -- -- 105.2 89.9 -- -- -- -- 22. LP ( 3) F 6 -- -- 121.6 350.3 -- -- -- -- 23. LP ( 1) F 7 -- -- 90.0 144.5 -- -- -- -- 24. LP ( 2) F 7 -- -- 90.0 235.0 -- -- -- -- 25. LP ( 3) F 7 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 1) F 8 -- -- 144.5 21.1 -- -- -- -- 27. LP ( 2) F 8 -- -- 74.8 89.9 -- -- -- -- 28. LP ( 3) F 8 -- -- 58.4 350.3 -- -- -- -- 106. BD*( 2) C 2 - O 5 90.0 198.9 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 / 49. RY*( 1) O 3 1.80 2.56 0.061 1. BD ( 1) C 1 - C 2 / 60. RY*( 1) O 5 3.50 2.63 0.086 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) F 6 0.76 3.31 0.045 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) F 7 0.98 3.22 0.050 1. BD ( 1) C 1 - C 2 / 90. RY*( 1) F 8 0.76 3.31 0.045 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 1 - F 6 0.70 1.42 0.029 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 1 - F 7 0.89 1.43 0.032 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 1 - F 8 0.70 1.42 0.029 1. BD ( 1) C 1 - C 2 /107. BD*( 1) O 3 - H 4 3.88 1.62 0.071 2. BD ( 1) C 1 - F 6 / 30. RY*( 2) C 1 0.82 2.51 0.040 2. BD ( 1) C 1 - F 6 /102. BD*( 1) C 1 - F 7 1.78 1.83 0.052 2. BD ( 1) C 1 - F 6 /103. BD*( 1) C 1 - F 8 1.91 1.82 0.054 2. BD ( 1) C 1 - F 6 /105. BD*( 1) C 2 - O 5 0.93 2.22 0.041 2. BD ( 1) C 1 - F 6 /106. BD*( 2) C 2 - O 5 1.07 1.52 0.037 3. BD ( 1) C 1 - F 7 / 29. RY*( 1) C 1 1.11 2.47 0.047 3. BD ( 1) C 1 - F 7 / 39. RY*( 1) C 2 0.54 2.33 0.032 3. BD ( 1) C 1 - F 7 /101. BD*( 1) C 1 - F 6 1.77 1.84 0.052 3. BD ( 1) C 1 - F 7 /103. BD*( 1) C 1 - F 8 1.77 1.84 0.052 3. BD ( 1) C 1 - F 7 /104. BD*( 1) C 2 - O 3 1.59 1.98 0.051 4. BD ( 1) C 1 - F 8 / 30. RY*( 2) C 1 0.82 2.51 0.040 4. BD ( 1) C 1 - F 8 /101. BD*( 1) C 1 - F 6 1.91 1.82 0.054 4. BD ( 1) C 1 - F 8 /102. BD*( 1) C 1 - F 7 1.78 1.83 0.052 4. BD ( 1) C 1 - F 8 /105. BD*( 1) C 2 - O 5 0.93 2.22 0.041 4. BD ( 1) C 1 - F 8 /106. BD*( 2) C 2 - O 5 1.07 1.52 0.037 5. BD ( 1) C 2 - O 3 / 29. RY*( 1) C 1 0.60 2.36 0.034 5. BD ( 1) C 2 - O 3 /102. BD*( 1) C 1 - F 7 1.38 1.74 0.045 6. BD ( 1) C 2 - O 5 / 29. RY*( 1) C 1 0.57 2.53 0.034 6. BD ( 1) C 2 - O 5 / 39. RY*( 1) C 2 1.36 2.39 0.051 6. BD ( 1) C 2 - O 5 /100. BD*( 1) C 1 - C 2 0.51 1.95 0.029 7. BD ( 2) C 2 - O 5 / 50. RY*( 2) O 3 1.12 1.78 0.040 7. BD ( 2) C 2 - O 5 /101. BD*( 1) C 1 - F 6 2.41 1.04 0.045 7. BD ( 2) C 2 - O 5 /103. BD*( 1) C 1 - F 8 2.41 1.04 0.045 8. BD ( 1) O 3 - H 4 / 39. RY*( 1) C 2 1.57 1.96 0.050 8. BD ( 1) O 3 - H 4 / 40. RY*( 2) C 2 0.70 3.03 0.041 8. BD ( 1) O 3 - H 4 / 44. RY*( 6) C 2 0.72 3.52 0.045 8. BD ( 1) O 3 - H 4 /100. BD*( 1) C 1 - C 2 6.51 1.52 0.091 8. BD ( 1) O 3 - H 4 /105. BD*( 1) C 2 - O 5 0.91 1.86 0.037 9. CR ( 1) C 1 / 45. RY*( 7) C 2 1.11 12.66 0.106 9. CR ( 1) C 1 /100. BD*( 1) C 1 - C 2 1.16 11.98 0.108 9. CR ( 1) C 1 /101. BD*( 1) C 1 - F 6 0.65 11.92 0.080 9. CR ( 1) C 1 /102. BD*( 1) C 1 - F 7 0.59 11.94 0.076 9. CR ( 1) C 1 /103. BD*( 1) C 1 - F 8 0.65 11.92 0.080 9. CR ( 1) C 1 /105. BD*( 1) C 2 - O 5 0.64 12.33 0.080 10. CR ( 1) C 2 / 31. RY*( 3) C 1 1.12 12.42 0.106 10. CR ( 1) C 2 / 37. RY*( 9) C 1 0.60 13.28 0.080 10. CR ( 1) C 2 /107. BD*( 1) O 3 - H 4 0.62 11.99 0.077 11. CR ( 1) O 3 / 39. RY*( 1) C 2 1.62 21.42 0.167 11. CR ( 1) O 3 / 40. RY*( 2) C 2 1.28 22.48 0.152 11. CR ( 1) O 3 / 42. RY*( 4) C 2 0.70 22.65 0.113 11. CR ( 1) O 3 /105. BD*( 1) C 2 - O 5 0.75 21.32 0.113 12. CR ( 1) O 5 / 39. RY*( 1) C 2 6.25 21.30 0.327 12. CR ( 1) O 5 /100. BD*( 1) C 1 - C 2 0.67 20.86 0.108 12. CR ( 1) O 5 /104. BD*( 1) C 2 - O 3 0.65 20.95 0.106 13. CR ( 1) F 6 / 29. RY*( 1) C 1 0.75 27.20 0.128 13. CR ( 1) F 6 / 30. RY*( 2) C 1 2.05 27.25 0.212 13. CR ( 1) F 6 / 31. RY*( 3) C 1 0.70 27.19 0.124 14. CR ( 1) F 7 / 29. RY*( 1) C 1 2.76 27.19 0.245 14. CR ( 1) F 7 / 31. RY*( 3) C 1 0.87 27.19 0.138 15. CR ( 1) F 8 / 29. RY*( 1) C 1 0.75 27.20 0.128 15. CR ( 1) F 8 / 30. RY*( 2) C 1 2.05 27.25 0.212 15. CR ( 1) F 8 / 31. RY*( 3) C 1 0.70 27.19 0.124 16. LP ( 1) O 3 / 39. RY*( 1) C 2 2.92 1.85 0.066 16. LP ( 1) O 3 / 40. RY*( 2) C 2 0.53 2.91 0.035 16. LP ( 1) O 3 / 42. RY*( 4) C 2 2.09 3.08 0.072 16. LP ( 1) O 3 /100. BD*( 1) C 1 - C 2 0.86 1.41 0.032 16. LP ( 1) O 3 /102. BD*( 1) C 1 - F 7 0.69 1.36 0.028 16. LP ( 1) O 3 /105. BD*( 1) C 2 - O 5 10.97 1.75 0.124 17. LP ( 2) O 3 / 41. RY*( 3) C 2 3.87 2.97 0.099 17. LP ( 2) O 3 /106. BD*( 2) C 2 - O 5 70.89 0.70 0.199 18. LP ( 1) O 5 / 39. RY*( 1) C 2 18.40 1.96 0.169 18. LP ( 1) O 5 / 40. RY*( 2) C 2 0.61 3.02 0.038 18. LP ( 1) O 5 / 42. RY*( 4) C 2 0.51 3.19 0.036 18. LP ( 1) O 5 /100. BD*( 1) C 1 - C 2 2.80 1.51 0.059 18. LP ( 1) O 5 /104. BD*( 1) C 2 - O 3 2.40 1.60 0.056 19. LP ( 2) O 5 / 40. RY*( 2) C 2 3.76 2.51 0.089 19. LP ( 2) O 5 / 42. RY*( 4) C 2 1.61 2.68 0.060 19. LP ( 2) O 5 /100. BD*( 1) C 1 - C 2 29.84 1.00 0.155 19. LP ( 2) O 5 /104. BD*( 1) C 2 - O 3 39.32 1.09 0.187 20. LP ( 1) F 6 / 29. RY*( 1) C 1 2.69 2.52 0.074 20. LP ( 1) F 6 / 30. RY*( 2) C 1 7.01 2.58 0.120 20. LP ( 1) F 6 / 31. RY*( 3) C 1 3.16 2.52 0.080 20. LP ( 1) F 6 / 32. RY*( 4) C 1 0.63 3.61 0.042 20. LP ( 1) F 6 /100. BD*( 1) C 1 - C 2 0.57 1.94 0.030 21. LP ( 2) F 6 / 31. RY*( 3) C 1 1.01 1.79 0.038 21. LP ( 2) F 6 / 33. RY*( 5) C 1 1.02 2.95 0.049 21. LP ( 2) F 6 /100. BD*( 1) C 1 - C 2 8.77 1.21 0.093 21. LP ( 2) F 6 /102. BD*( 1) C 1 - F 7 6.82 1.17 0.080 21. LP ( 2) F 6 /103. BD*( 1) C 1 - F 8 4.25 1.15 0.063 21. LP ( 2) F 6 /106. BD*( 2) C 2 - O 5 1.35 0.85 0.031 22. LP ( 3) F 6 / 29. RY*( 1) C 1 1.20 1.79 0.042 22. LP ( 3) F 6 / 34. RY*( 6) C 1 1.43 3.00 0.059 22. LP ( 3) F 6 /102. BD*( 1) C 1 - F 7 12.46 1.16 0.108 22. LP ( 3) F 6 /103. BD*( 1) C 1 - F 8 15.41 1.15 0.119 23. LP ( 1) F 7 / 29. RY*( 1) C 1 9.76 2.52 0.140 23. LP ( 1) F 7 / 31. RY*( 3) C 1 3.88 2.51 0.088 23. LP ( 1) F 7 /100. BD*( 1) C 1 - C 2 0.56 1.93 0.030 24. LP ( 2) F 7 / 31. RY*( 3) C 1 0.97 1.79 0.037 24. LP ( 2) F 7 / 34. RY*( 6) C 1 1.18 3.00 0.053 24. LP ( 2) F 7 / 35. RY*( 7) C 1 0.87 3.25 0.048 24. LP ( 2) F 7 /100. BD*( 1) C 1 - C 2 9.43 1.21 0.097 24. LP ( 2) F 7 /101. BD*( 1) C 1 - F 6 5.60 1.15 0.072 24. LP ( 2) F 7 /103. BD*( 1) C 1 - F 8 5.60 1.15 0.072 24. LP ( 2) F 7 /104. BD*( 1) C 2 - O 3 1.23 1.30 0.036 25. LP ( 3) F 7 / 30. RY*( 2) C 1 1.89 1.84 0.053 25. LP ( 3) F 7 / 33. RY*( 5) C 1 2.18 2.94 0.072 25. LP ( 3) F 7 /101. BD*( 1) C 1 - F 6 14.55 1.15 0.116 25. LP ( 3) F 7 /103. BD*( 1) C 1 - F 8 14.55 1.15 0.116 26. LP ( 1) F 8 / 29. RY*( 1) C 1 2.69 2.52 0.074 26. LP ( 1) F 8 / 30. RY*( 2) C 1 7.01 2.58 0.120 26. LP ( 1) F 8 / 31. RY*( 3) C 1 3.16 2.52 0.080 26. LP ( 1) F 8 / 32. RY*( 4) C 1 0.63 3.61 0.042 26. LP ( 1) F 8 /100. BD*( 1) C 1 - C 2 0.57 1.94 0.030 27. LP ( 2) F 8 / 31. RY*( 3) C 1 1.01 1.79 0.038 27. LP ( 2) F 8 / 33. RY*( 5) C 1 1.02 2.95 0.049 27. LP ( 2) F 8 /100. BD*( 1) C 1 - C 2 8.77 1.21 0.093 27. LP ( 2) F 8 /101. BD*( 1) C 1 - F 6 4.25 1.15 0.063 27. LP ( 2) F 8 /102. BD*( 1) C 1 - F 7 6.82 1.17 0.080 27. LP ( 2) F 8 /106. BD*( 2) C 2 - O 5 1.35 0.85 0.031 28. LP ( 3) F 8 / 29. RY*( 1) C 1 1.20 1.79 0.042 28. LP ( 3) F 8 / 34. RY*( 6) C 1 1.43 3.00 0.059 28. LP ( 3) F 8 /101. BD*( 1) C 1 - F 6 15.41 1.15 0.119 28. LP ( 3) F 8 /102. BD*( 1) C 1 - F 7 12.46 1.16 0.108 106. BD*( 2) C 2 - O 5 / 41. RY*( 3) C 2 1.17 2.28 0.165 106. BD*( 2) C 2 - O 5 / 43. RY*( 5) C 2 1.26 0.63 0.091 106. BD*( 2) C 2 - O 5 / 46. RY*( 8) C 2 0.51 2.13 0.106 106. BD*( 2) C 2 - O 5 / 61. RY*( 2) O 5 0.57 1.26 0.087 106. BD*( 2) C 2 - O 5 / 68. RY*( 9) O 5 0.76 1.90 0.124 106. BD*( 2) C 2 - O 5 /101. BD*( 1) C 1 - F 6 2.65 0.30 0.076 106. BD*( 2) C 2 - O 5 /103. BD*( 1) C 1 - F 8 2.65 0.30 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2HF3O2) 1. BD ( 1) C 1 - C 2 1.98305 -0.95478 107(v),60(v),49(v),80(v) 102(g),70(v),90(v),101(g) 103(g) 2. BD ( 1) C 1 - F 6 1.99358 -1.35724 103(g),102(g),106(v),105(v) 30(g) 3. BD ( 1) C 1 - F 7 1.99416 -1.37252 101(g),103(g),104(v),29(g) 39(v) 4. BD ( 1) C 1 - F 8 1.99358 -1.35724 101(g),102(g),106(v),105(v) 30(g) 5. BD ( 1) C 2 - O 3 1.99611 -1.26185 102(v),29(v) 6. BD ( 1) C 2 - O 5 1.99818 -1.43335 39(g),29(v),100(g) 7. BD ( 2) C 2 - O 5 1.99098 -0.57252 101(v),103(v),50(v) 8. BD ( 1) O 3 - H 4 1.98611 -1.00037 100(v),39(v),105(v),44(v) 40(v) 9. CR ( 1) C 1 1.99932 -11.46131 100(g),45(v),101(g),103(g) 105(v),102(g) 10. CR ( 1) C 2 1.99942 -11.32522 31(v),107(v),37(v) 11. CR ( 1) O 3 1.99977 -20.45475 39(v),40(v),105(v),42(v) 12. CR ( 1) O 5 1.99977 -20.34070 39(v),100(v),104(v) 13. CR ( 1) F 6 1.99992 -26.09495 30(v),29(v),31(v) 14. CR ( 1) F 7 1.99992 -26.09232 29(v),31(v) 15. CR ( 1) F 8 1.99992 -26.09495 30(v),29(v),31(v) 16. LP ( 1) O 3 1.97761 -0.88786 105(v),39(v),42(v),100(v) 102(r),40(v) 17. LP ( 2) O 3 1.85308 -0.53665 106(v),41(v) 18. LP ( 1) O 5 1.98009 -0.99346 39(v),100(v),104(v),40(v) 42(v) 19. LP ( 2) O 5 1.88375 -0.48164 104(v),100(v),40(v),42(v) 20. LP ( 1) F 6 1.98925 -1.42397 30(v),31(v),29(v),32(v) 100(v) 21. LP ( 2) F 6 1.96168 -0.69001 100(v),102(v),103(v),106(r) 33(v),31(v) 22. LP ( 3) F 6 1.95190 -0.68586 103(v),102(v),34(v),29(v) 23. LP ( 1) F 7 1.98910 -1.41582 29(v),31(v),100(v) 24. LP ( 2) F 7 1.96130 -0.68843 100(v),101(v),103(v),104(r) 34(v),31(v),35(v) 25. LP ( 3) F 7 1.94993 -0.68513 101(v),103(v),33(v),30(v) 26. LP ( 1) F 8 1.98925 -1.42397 30(v),31(v),29(v),32(v) 100(v) 27. LP ( 2) F 8 1.96168 -0.69001 100(v),102(v),101(v),106(r) 33(v),31(v) 28. LP ( 3) F 8 1.95190 -0.68586 101(v),102(v),34(v),29(v) 29. RY*( 1) C 1 0.01719 1.10061 30. RY*( 2) C 1 0.01514 1.15227 31. RY*( 3) C 1 0.01167 1.09795 32. RY*( 4) C 1 0.00341 2.18292 33. RY*( 5) C 1 0.00321 2.25588 34. RY*( 6) C 1 0.00316 2.31010 35. RY*( 7) C 1 0.00177 2.55847 36. RY*( 8) C 1 0.00156 2.34075 37. RY*( 9) C 1 0.00041 1.95403 38. RY*( 10) C 1 0.00010 4.30899 39. RY*( 1) C 2 0.01925 0.96158 40. RY*( 2) C 2 0.00741 2.02558 41. RY*( 3) C 2 0.00449 2.43698 42. RY*( 4) C 2 0.00281 2.19584 43. RY*( 5) C 2 0.00123 0.78901 44. RY*( 6) C 2 0.00100 2.51632 45. RY*( 7) C 2 0.00055 1.20059 46. RY*( 8) C 2 0.00022 2.28520 47. RY*( 9) C 2 0.00021 3.47434 48. RY*( 10) C 2 0.00003 2.81702 49. RY*( 1) O 3 0.00177 1.60416 50. RY*( 2) O 3 0.00108 1.20443 51. RY*( 3) O 3 0.00051 2.10998 52. RY*( 4) O 3 0.00010 1.58957 53. RY*( 5) O 3 0.00003 1.97761 54. RY*( 6) O 3 0.00002 2.62238 55. RY*( 7) O 3 0.00002 4.04809 56. RY*( 8) O 3 0.00001 2.36943 57. RY*( 9) O 3 0.00000 2.25442 58. RY*( 10) O 3 0.00001 2.53148 59. RY*( 1) H 4 0.00157 0.75310 60. RY*( 1) O 5 0.00362 1.67669 61. RY*( 2) O 5 0.00056 1.41933 62. RY*( 3) O 5 0.00024 2.87461 63. RY*( 4) O 5 0.00022 2.32207 64. RY*( 5) O 5 0.00003 2.66088 65. RY*( 6) O 5 0.00003 2.36833 66. RY*( 7) O 5 0.00002 2.31643 67. RY*( 8) O 5 0.00001 2.00735 68. RY*( 9) O 5 0.00000 2.05731 69. RY*( 10) O 5 0.00001 1.97068 70. RY*( 1) F 6 0.00111 2.35179 71. RY*( 2) F 6 0.00042 2.23629 72. RY*( 3) F 6 0.00020 1.86688 73. RY*( 4) F 6 0.00007 2.47629 74. RY*( 5) F 6 0.00004 2.86982 75. RY*( 6) F 6 0.00004 2.20863 76. RY*( 7) F 6 0.00001 3.08803 77. RY*( 8) F 6 0.00001 2.36782 78. RY*( 9) F 6 0.00001 2.54619 79. RY*( 10) F 6 0.00001 1.93837 80. RY*( 1) F 7 0.00110 2.26080 81. RY*( 2) F 7 0.00047 2.55763 82. RY*( 3) F 7 0.00024 1.81221 83. RY*( 4) F 7 0.00006 2.86334 84. RY*( 5) F 7 0.00005 2.11621 85. RY*( 6) F 7 0.00006 2.35841 86. RY*( 7) F 7 0.00001 2.38988 87. RY*( 8) F 7 0.00001 2.25864 88. RY*( 9) F 7 0.00001 2.62287 89. RY*( 10) F 7 0.00001 2.88388 90. RY*( 1) F 8 0.00111 2.35179 91. RY*( 2) F 8 0.00042 2.23629 92. RY*( 3) F 8 0.00020 1.86688 93. RY*( 4) F 8 0.00007 2.47629 94. RY*( 5) F 8 0.00004 2.86982 95. RY*( 6) F 8 0.00004 2.20863 96. RY*( 7) F 8 0.00001 3.08803 97. RY*( 8) F 8 0.00001 2.36782 98. RY*( 9) F 8 0.00001 2.54619 99. RY*( 10) F 8 0.00001 1.93837 100. BD*( 1) C 1 - C 2 0.09489 0.51746 101. BD*( 1) C 1 - F 6 0.07285 0.46267 102. BD*( 1) C 1 - F 7 0.06833 0.47674 103. BD*( 1) C 1 - F 8 0.07285 0.46267 104. BD*( 1) C 2 - O 3 0.06919 0.61147 105. BD*( 1) C 2 - O 5 0.01796 0.86386 106. BD*( 2) C 2 - O 5 0.15097 0.16019 101(v),103(v),43(g),41(g) 68(g),61(g),46(g) 107. BD*( 1) O 3 - H 4 0.00814 0.66556 ------------------------------- Total Lewis 55.33431 ( 98.8113%) Valence non-Lewis 0.55518 ( 0.9914%) Rydberg non-Lewis 0.11051 ( 0.1973%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H1F3O2\ZDANOVSKAIA\21-Mar-2 019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Water) Geom=Connectivity\\Trifluoroacetic acid\\0,1\C\C,1,1.533199487 \O,2,1.336776357,1,109.1990832\H,3,0.982572658,2,108.027532,1,180.,0\O ,2,1.212964121,1,123.3191527,3,180.,0\F,1,1.347159908,2,110.3956421,3, -59.79696725,0\F,1,1.338681203,2,110.4614831,3,180.,0\F,1,1.347159908, 2,110.3956421,3,59.79696725,0\\Version=EM64L-G09RevD.01\State=1-A'\HF= -524.3754289\MP2=-525.4917183\RMSD=7.995e-09\PG=CS [SG(C2H1F1O2),X(F2) ]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:19:12 2019.