Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350876/Gau-22902.inp" -scrdir="/scratch/webmo-13362/350876/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22903. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 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; --------------------------- 2,4-pentanedione conj. base --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52252 B2 1.42131 B3 1.41156 B4 1.52974 B5 1.09526 B6 1.09524 B7 1.09317 B8 1.26758 B9 1.08798 B10 1.26383 B11 1.09302 B12 1.09275 B13 1.09277 A1 119.64435 A2 126.81398 A3 116.56143 A4 109.20944 A5 109.21381 A6 113.53313 A7 116.18512 A8 115.28506 A9 117.73554 A10 108.23074 A11 111.18279 A12 111.17814 D1 -0.02689 D2 -179.96758 D3 121.5797 D4 -121.73847 D5 -0.07222 D6 -58.41727 D7 179.99904 D8 -179.99306 D9 -179.98467 D10 -58.85529 D11 58.89578 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 1.522523 3 6 0 1.235282 0.000000 2.225526 4 6 0 2.529361 -0.000530 1.661725 5 6 0 3.702975 -0.001177 2.642911 6 1 0 4.326449 -0.882553 2.458412 7 1 0 4.328861 0.878125 2.456801 8 1 0 3.394992 0.000111 3.691799 9 8 0 2.829826 -0.000591 0.430270 10 1 0 1.152584 0.000017 3.310359 11 8 0 -1.118625 -0.000135 2.110700 12 1 0 -1.038152 0.000278 -0.341944 13 1 0 0.526984 0.872052 -0.394859 14 1 0 0.526393 -0.872467 -0.394783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522523 0.000000 3 C 2.545366 1.421315 0.000000 4 C 3.026384 2.533189 1.411564 0.000000 5 C 4.549396 3.868758 2.502742 1.529737 0.000000 6 H 5.053796 4.513641 3.223112 2.154577 1.095255 7 H 5.054306 4.514755 3.224100 2.154618 1.095236 8 H 5.015510 4.028861 2.610421 2.206924 1.093170 9 O 2.862350 3.033303 2.401148 1.267580 2.378690 10 H 3.505272 2.127160 1.087981 2.147908 2.636282 11 O 2.388802 1.263832 2.356706 3.675511 4.850883 12 H 1.093017 2.134010 3.429345 4.091680 5.602468 13 H 1.092749 2.171299 2.851066 3.000075 4.480791 14 H 1.092768 2.171256 2.851270 3.000230 4.480781 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 H 1.779874 1.779954 0.000000 9 O 2.670412 2.669471 3.310133 0.000000 10 H 3.402670 3.404169 2.274618 3.332874 0.000000 11 O 5.527060 5.528673 4.782531 4.291166 2.568574 12 H 6.115582 6.116242 5.993650 3.944309 4.258949 13 H 5.065149 4.752501 5.068187 2.597196 3.857520 14 H 4.751973 5.065063 5.068570 2.597437 3.857645 11 12 13 14 11 O 0.000000 12 H 2.453964 0.000000 13 H 3.121948 1.792329 0.000000 14 H 3.121616 1.792283 1.744519 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 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 1.622950 1.201203 0.000036 2 6 0 1.321593 -0.291198 -0.000099 3 6 0 -0.028397 -0.735790 -0.000426 4 6 0 -1.185279 0.072997 -0.000123 5 6 0 -2.529882 -0.656480 0.000185 6 1 0 -3.104704 -0.352265 0.881444 7 1 0 -3.106348 -0.350130 -0.879234 8 1 0 -2.435601 -1.745576 -0.001130 9 8 0 -1.236054 1.339560 -0.000017 10 1 0 -0.162059 -1.815529 -0.000521 11 8 0 2.301667 -1.089150 0.000224 12 1 0 2.708245 1.330898 0.000011 13 1 0 1.184746 1.692596 -0.872094 14 1 0 1.184913 1.692327 0.872425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3748360 1.7128991 1.3199461 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 0.3047524880D+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 **** 4 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 **** 5 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6844459786 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 1.622950 1.201203 0.000036 2 C 2 1.9255 1.100 1.321593 -0.291198 -0.000099 3 C 3 1.9255 1.100 -0.028397 -0.735790 -0.000426 4 C 4 1.9255 1.100 -1.185279 0.072997 -0.000123 5 C 5 1.9255 1.100 -2.529882 -0.656480 0.000185 6 H 6 1.4430 1.100 -3.104704 -0.352265 0.881444 7 H 7 1.4430 1.100 -3.106348 -0.350130 -0.879234 8 H 8 1.4430 1.100 -2.435601 -1.745576 -0.001130 9 O 9 1.7500 1.100 -1.236054 1.339560 -0.000017 10 H 10 1.4430 1.100 -0.162059 -1.815529 -0.000521 11 O 11 1.7500 1.100 2.301667 -1.089150 0.000224 12 H 12 1.4430 1.100 2.708245 1.330898 0.000011 13 H 13 1.4430 1.100 1.184746 1.692596 -0.872094 14 H 14 1.4430 1.100 1.184913 1.692327 0.872425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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=30257087. 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= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 923 838. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 4.80D-09 for 1156 1136. Iteration 2 A*A^-1 deviation from unit magnitude is 6.99D-15 for 252. Iteration 2 A*A^-1 deviation from orthogonality is 7.88D-15 for 903 246. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 415. Iteration 2 A^-1*A deviation from orthogonality is 5.78D-16 for 1158 137. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235027232 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0023 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: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284935270D-01 E2= -0.1316800227D+00 alpha-beta T2 = 0.2365688019D+00 E2= -0.7355946214D+00 beta-beta T2 = 0.4284935270D-01 E2= -0.1316800227D+00 ANorm= 0.1149898912D+01 E2 = -0.9989546668D+00 EUMP2 = -0.34423398189866D+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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.48278 -20.47535 -11.28606 -11.28423 -11.20459 Alpha occ. eigenvalues -- -11.19729 -11.15402 -1.30323 -1.29414 -1.00863 Alpha occ. eigenvalues -- -0.97146 -0.91093 -0.75196 -0.66174 -0.60463 Alpha occ. eigenvalues -- -0.60043 -0.57127 -0.55294 -0.54236 -0.53755 Alpha occ. eigenvalues -- -0.51465 -0.48503 -0.46268 -0.44887 -0.37628 Alpha occ. eigenvalues -- -0.35707 -0.27243 Alpha virt. eigenvalues -- 0.16739 0.26837 0.28644 0.29112 0.30102 Alpha virt. eigenvalues -- 0.33620 0.35150 0.37720 0.38627 0.42222 Alpha virt. eigenvalues -- 0.42809 0.50255 0.52915 0.62591 0.66314 Alpha virt. eigenvalues -- 0.76045 0.78035 0.79566 0.80573 0.84774 Alpha virt. eigenvalues -- 0.87279 0.89086 0.91574 0.91683 0.94611 Alpha virt. eigenvalues -- 0.98041 0.99467 0.99617 1.03169 1.13139 Alpha virt. eigenvalues -- 1.13717 1.15997 1.16437 1.17185 1.20477 Alpha virt. eigenvalues -- 1.22584 1.23256 1.25924 1.26903 1.33981 Alpha virt. eigenvalues -- 1.34464 1.36300 1.38301 1.43006 1.48005 Alpha virt. eigenvalues -- 1.48422 1.61935 1.64525 1.70045 1.73546 Alpha virt. eigenvalues -- 1.78013 1.82573 1.92826 2.02386 2.09012 Alpha virt. eigenvalues -- 2.10657 2.14557 2.14572 2.15845 2.19501 Alpha virt. eigenvalues -- 2.21915 2.25254 2.27794 2.31339 2.32171 Alpha virt. eigenvalues -- 2.37345 2.44188 2.50900 2.56887 2.59065 Alpha virt. eigenvalues -- 2.60206 2.66186 2.67268 2.75728 2.79404 Alpha virt. eigenvalues -- 2.81489 2.94571 2.98851 3.05333 3.06324 Alpha virt. eigenvalues -- 3.17958 3.33151 3.34684 3.46273 3.60841 Alpha virt. eigenvalues -- 4.38784 4.43733 4.61069 4.66932 4.75998 Alpha virt. eigenvalues -- 4.89883 5.09397 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.48278 -20.47535 -11.28606 -11.28423 -11.20459 1 1 C 1S 0.00000 0.00000 0.00331 -0.00006 -0.00012 2 2S 0.00003 0.00001 0.00018 -0.00010 -0.00009 3 2PX -0.00001 -0.00003 -0.00008 0.00004 0.00004 4 2PY 0.00003 0.00000 0.00005 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00013 -0.00007 0.00440 0.00098 0.00053 7 3PX 0.00011 0.00020 -0.00115 -0.00009 -0.00016 8 3PY 0.00013 0.00008 -0.00204 -0.00044 -0.00025 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00000 -0.00016 -0.00007 -0.00003 11 4YY -0.00006 0.00000 -0.00060 -0.00001 0.00000 12 4ZZ -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 13 4XY 0.00002 -0.00001 0.00007 -0.00001 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 0.99592 0.00012 -0.00002 17 2S 0.00048 -0.00003 0.02646 -0.00011 -0.00007 18 2PX 0.00009 0.00002 0.00057 -0.00004 0.00000 19 2PY -0.00008 0.00000 -0.00019 0.00001 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00005 0.00009 -0.00998 0.00161 0.00057 22 3PX -0.00051 -0.00017 0.00404 -0.00108 -0.00073 23 3PY 0.00047 0.00024 -0.00470 -0.00129 -0.00048 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00037 -0.00003 -0.00074 0.00015 0.00001 26 4YY -0.00025 -0.00002 -0.00113 0.00002 -0.00003 27 4ZZ -0.00007 -0.00001 -0.00214 -0.00002 -0.00004 28 4XY 0.00030 -0.00002 -0.00043 0.00003 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00353 0.00382 -0.00024 32 2S 0.00003 0.00003 -0.00010 0.00005 -0.00018 33 2PX -0.00002 -0.00002 -0.00013 0.00022 0.00011 34 2PY 0.00002 -0.00002 -0.00018 -0.00006 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00022 -0.00046 0.00553 0.00492 -0.00002 37 3PX -0.00003 0.00025 0.00027 -0.00484 -0.00106 38 3PY -0.00018 -0.00016 0.00318 -0.00003 0.00006 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00006 0.00009 -0.00054 -0.00047 0.00000 41 4YY 0.00002 -0.00006 -0.00026 -0.00032 0.00006 42 4ZZ -0.00002 -0.00001 -0.00018 -0.00009 -0.00009 43 4XY 0.00005 0.00002 -0.00005 0.00012 -0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 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0.00410 -0.01535 67 3PX -0.00004 -0.00012 0.00051 0.00222 -0.00064 68 3PY 0.00000 0.00001 -0.00007 -0.00050 -0.00055 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00004 -0.00035 -0.00190 71 4YY 0.00000 -0.00005 -0.00004 -0.00035 -0.00184 72 4ZZ 0.00000 -0.00002 -0.00004 -0.00010 -0.00184 73 4XY 0.00000 -0.00003 0.00001 -0.00032 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00001 -0.00003 -0.00015 0.00014 77 2S 0.00000 -0.00005 0.00000 0.00040 0.00263 78 7 H 1S 0.00000 0.00001 -0.00003 -0.00015 0.00014 79 2S 0.00000 -0.00005 0.00000 0.00040 0.00263 80 8 H 1S 0.00000 0.00001 -0.00005 -0.00018 0.00013 81 2S 0.00002 0.00000 -0.00019 -0.00080 0.00244 82 9 O 1S 0.00005 0.99468 0.00003 -0.00009 -0.00004 83 2S 0.00000 0.02095 0.00012 0.00105 -0.00026 84 2PX 0.00000 0.00004 0.00003 0.00002 0.00005 85 2PY 0.00000 -0.00131 0.00002 -0.00020 0.00005 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00001 0.00442 -0.00063 -0.00549 0.00087 88 3PX 0.00002 0.00002 -0.00018 -0.00004 0.00008 89 3PY 0.00002 0.00016 0.00003 0.00245 -0.00037 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00001 -0.00390 0.00005 0.00054 -0.00008 92 4YY -0.00001 -0.00383 0.00010 -0.00014 -0.00001 93 4ZZ 0.00001 -0.00408 0.00011 0.00075 -0.00025 94 4XY -0.00001 0.00001 0.00002 -0.00005 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00002 0.00009 -0.00025 -0.00005 98 2S -0.00008 -0.00002 0.00082 -0.00072 -0.00015 99 11 O 1S 0.99468 -0.00006 -0.00012 -0.00001 -0.00001 100 2S 0.02094 -0.00003 0.00094 -0.00003 -0.00005 101 2PX -0.00101 0.00000 -0.00016 0.00001 0.00000 102 2PY 0.00082 0.00000 0.00012 -0.00001 -0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00450 0.00021 -0.00482 -0.00003 0.00024 105 3PX 0.00008 -0.00004 0.00182 0.00009 0.00002 106 3PY -0.00006 0.00003 -0.00139 0.00008 0.00012 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00384 -0.00002 0.00010 -0.00004 -0.00004 109 4YY -0.00385 -0.00002 0.00018 -0.00002 -0.00002 110 4ZZ -0.00408 -0.00002 0.00067 -0.00005 -0.00005 111 4XY -0.00005 0.00000 0.00036 0.00002 -0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00001 -0.00002 -0.00009 -0.00003 -0.00001 115 2S -0.00009 -0.00009 0.00017 0.00004 0.00009 116 13 H 1S 0.00001 0.00004 -0.00021 -0.00005 -0.00003 117 2S -0.00002 -0.00007 0.00016 -0.00004 -0.00001 118 14 H 1S 0.00001 0.00004 -0.00021 -0.00005 -0.00003 119 2S -0.00002 -0.00007 0.00016 -0.00004 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -11.19729 -11.15402 -1.30323 -1.29414 -1.00863 1 1 C 1S 0.99573 0.00022 -0.02026 0.00466 -0.07199 2 2S 0.02872 -0.00007 0.03886 -0.00870 0.13493 3 2PX -0.00011 0.00005 -0.00041 -0.00391 -0.01844 4 2PY -0.00003 0.00007 -0.02689 0.01000 -0.02809 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01617 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0.20809 115 2S 0.00002 0.00000 0.00000 0.10403 0.14573 116 13 H 1S 0.00000 0.00000 0.00000 -0.00042 -0.00599 117 2S 0.00001 0.00000 -0.00001 -0.00530 -0.01220 118 14 H 1S 0.00000 0.00000 0.00000 -0.00042 -0.00599 119 2S 0.00001 0.00000 -0.00001 -0.00530 -0.01220 116 117 118 119 116 13 H 1S 0.20532 117 2S 0.09716 0.12141 118 14 H 1S -0.00030 -0.00516 0.20532 119 2S -0.00516 -0.01402 0.09716 0.12142 Gross orbital populations: 1 1 1 C 1S 1.99666 2 2S 0.63194 3 2PX 0.69551 4 2PY 0.68621 5 2PZ 0.69106 6 3S 0.64477 7 3PX 0.37797 8 3PY 0.30353 9 3PZ 0.42435 10 4XX 0.02264 11 4YY 0.01570 12 4ZZ 0.02085 13 4XY 0.00537 14 4XZ 0.00662 15 4YZ 0.00862 16 2 C 1S 1.99701 17 2S 0.69540 18 2PX 0.74636 19 2PY 0.70982 20 2PZ 0.36554 21 3S 0.38256 22 3PX 0.07769 23 3PY 0.10657 24 3PZ 0.26847 25 4XX 0.03483 26 4YY 0.02855 27 4ZZ -0.02248 28 4XY 0.02640 29 4XZ 0.02104 30 4YZ 0.00904 31 3 C 1S 1.99643 32 2S 0.62737 33 2PX 0.70204 34 2PY 0.67540 35 2PZ 0.68602 36 3S 0.56742 37 3PX 0.18281 38 3PY 0.33098 39 3PZ 0.73920 40 4XX 0.02203 41 4YY 0.02692 42 4ZZ -0.01583 43 4XY 0.01251 44 4XZ 0.00211 45 4YZ 0.00166 46 4 C 1S 1.99705 47 2S 0.68953 48 2PX 0.73626 49 2PY 0.70816 50 2PZ 0.37798 51 3S 0.40104 52 3PX 0.14918 53 3PY 0.01288 54 3PZ 0.29366 55 4XX 0.01528 56 4YY 0.03295 57 4ZZ -0.02291 58 4XY 0.04199 59 4XZ 0.00805 60 4YZ 0.02302 61 5 C 1S 1.99664 62 2S 0.63109 63 2PX 0.68634 64 2PY 0.69176 65 2PZ 0.68797 66 3S 0.65659 67 3PX 0.32670 68 3PY 0.38285 69 3PZ 0.41547 70 4XX 0.01330 71 4YY 0.02300 72 4ZZ 0.02036 73 4XY 0.00726 74 4XZ 0.01218 75 4YZ 0.00364 76 6 H 1S 0.51921 77 2S 0.31110 78 7 H 1S 0.51923 79 2S 0.31112 80 8 H 1S 0.52477 81 2S 0.30942 82 9 O 1S 1.99552 83 2S 0.88312 84 2PX 1.10517 85 2PY 0.85001 86 2PZ 0.89040 87 3S 1.01256 88 3PX 0.78693 89 3PY 0.52408 90 3PZ 0.72480 91 4XX -0.00118 92 4YY 0.01480 93 4ZZ -0.00204 94 4XY 0.00483 95 4XZ 0.00007 96 4YZ 0.00854 97 10 H 1S 0.52328 98 2S 0.34243 99 11 O 1S 1.99552 100 2S 0.88670 101 2PX 0.95640 102 2PY 1.01500 103 2PZ 0.87139 104 3S 0.99726 105 3PX 0.63874 106 3PY 0.67840 107 3PZ 0.71860 108 4XX 0.00697 109 4YY 0.00338 110 4ZZ -0.00141 111 4XY 0.00924 112 4XZ 0.00534 113 4YZ 0.00372 114 12 H 1S 0.52492 115 2S 0.32519 116 13 H 1S 0.51846 117 2S 0.30732 118 14 H 1S 0.51845 119 2S 0.30734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244918 0.362328 -0.107747 0.004229 0.000061 0.000001 2 C 0.362328 4.252901 0.491131 -0.031021 0.002062 -0.000073 3 C -0.107747 0.491131 5.610700 0.420760 -0.086159 0.000417 4 C 0.004229 -0.031021 0.420760 4.358842 0.341508 -0.030416 5 C 0.000061 0.002062 -0.086159 0.341508 5.252077 0.378494 6 H 0.000001 -0.000073 0.000417 -0.030416 0.378494 0.530039 7 H 0.000001 -0.000073 0.000440 -0.030445 0.378497 -0.025831 8 H -0.000003 0.000286 0.008018 -0.036273 0.371184 -0.024347 9 O -0.004950 -0.005736 -0.080144 0.493005 -0.080387 0.001925 10 H 0.004782 -0.037855 0.370089 -0.027720 -0.002195 0.000105 11 O -0.082799 0.500764 -0.074412 0.003578 -0.000074 0.000001 12 H 0.365514 -0.041079 0.005378 -0.000245 0.000010 0.000000 13 H 0.372729 -0.023419 -0.000695 -0.000837 0.000033 -0.000002 14 H 0.372732 -0.023415 -0.000709 -0.000831 0.000033 0.000003 7 8 9 10 11 12 1 C 0.000001 -0.000003 -0.004950 0.004782 -0.082799 0.365514 2 C -0.000073 0.000286 -0.005736 -0.037855 0.500764 -0.041079 3 C 0.000440 0.008018 -0.080144 0.370089 -0.074412 0.005378 4 C -0.030445 -0.036273 0.493005 -0.027720 0.003578 -0.000245 5 C 0.378497 0.371184 -0.080387 -0.002195 -0.000074 0.000010 6 H -0.025831 -0.024347 0.001925 0.000105 0.000001 0.000000 7 H 0.530065 -0.024353 0.001936 0.000105 0.000001 0.000000 8 H -0.024353 0.536776 0.003153 -0.000255 -0.000001 0.000000 9 O 0.001936 0.003153 8.458239 0.002575 0.000020 0.000676 10 H 0.000105 -0.000255 0.002575 0.554340 0.002060 -0.000098 11 O 0.000001 -0.000001 0.000020 0.002060 8.426330 0.005900 12 H 0.000000 0.000000 0.000676 -0.000098 0.005900 0.561872 13 H 0.000003 -0.000002 0.003644 -0.000114 0.001939 -0.023910 14 H -0.000002 -0.000002 0.003641 -0.000114 0.001938 -0.023913 13 14 1 C 0.372729 0.372732 2 C -0.023419 -0.023415 3 C -0.000695 -0.000709 4 C -0.000837 -0.000831 5 C 0.000033 0.000033 6 H -0.000002 0.000003 7 H 0.000003 -0.000002 8 H -0.000002 -0.000002 9 O 0.003644 0.003641 10 H -0.000114 -0.000114 11 O 0.001939 0.001938 12 H -0.023910 -0.023913 13 H 0.521047 -0.024640 14 H -0.024640 0.521062 Mulliken charges: 1 1 C -0.531798 2 C 0.553199 3 C -0.557068 4 C 0.535868 5 C -0.555144 6 H 0.169683 7 H 0.169655 8 H 0.165818 9 O -0.797600 10 H 0.134296 11 O -0.785245 12 H 0.149895 13 H 0.174224 14 H 0.174217 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033462 2 C 0.553199 3 C -0.422771 4 C 0.535868 5 C -0.049988 9 O -0.797600 11 O -0.785245 Electronic spatial extent (au): = 901.5387 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4040 Y= 0.0584 Z= 0.0004 Tot= 3.4045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.3443 YY= -54.5353 ZZ= -44.0894 XY= 13.5306 XZ= -0.0025 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0213 YY= -1.2123 ZZ= 9.2336 XY= 13.5306 XZ= -0.0025 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.9530 YYY= -3.6355 ZZZ= 0.0071 XYY= -1.1571 XXY= 13.2363 XXZ= -0.0036 XZZ= -0.0103 YZZ= 2.7878 YYZ= -0.0022 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.1344 YYYY= -310.7486 ZZZZ= -55.8425 XXXY= 42.0650 XXXZ= -0.0066 YYYX= 12.8743 YYYZ= 0.0044 ZZZX= -0.0080 ZZZY= -0.0044 XXYY= -224.6939 XXZZ= -144.2890 YYZZ= -59.4667 XXYZ= -0.0015 YYXZ= 0.0019 ZZXY= -4.0791 N-N= 2.816844459786D+02 E-N=-1.380164069030D+03 KE= 3.424305597055D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.482778 29.148763 2 O -20.475351 29.148542 3 O -11.286057 16.013126 4 O -11.284226 16.013547 5 O -11.204590 16.002635 6 O -11.197293 16.002381 7 O -11.154023 15.999828 8 O -1.303228 2.510972 9 O -1.294135 2.550791 10 O -1.008628 1.632567 11 O -0.971456 1.406602 12 O -0.910930 1.396335 13 O -0.751959 1.744861 14 O -0.661743 1.654546 15 O -0.604627 1.350032 16 O -0.600433 1.594272 17 O -0.571272 0.993001 18 O -0.552943 0.993788 19 O -0.542357 1.825814 20 O -0.537548 1.268054 21 O -0.514654 1.473601 22 O -0.485026 1.437777 23 O -0.462681 1.477236 24 O -0.448873 1.755256 25 O -0.376277 2.159719 26 O -0.357074 2.192892 27 O -0.272432 1.468343 28 V 0.167386 1.553817 29 V 0.268367 0.872801 30 V 0.286438 1.129298 31 V 0.291121 0.919511 32 V 0.301020 0.829228 33 V 0.336200 0.843386 34 V 0.351495 0.905383 35 V 0.377203 1.014704 36 V 0.386269 1.255943 37 V 0.422220 1.400037 38 V 0.428086 1.504361 39 V 0.502550 1.601210 40 V 0.529151 1.545589 41 V 0.625908 1.878077 42 V 0.663142 2.095680 43 V 0.760450 1.830655 44 V 0.780345 1.801515 45 V 0.795655 2.041334 46 V 0.805732 1.837357 47 V 0.847743 2.235334 48 V 0.872792 1.970273 49 V 0.890858 2.115627 50 V 0.915742 2.569735 51 V 0.916826 2.273781 52 V 0.946107 2.478820 53 V 0.980414 2.889415 54 V 0.994674 2.663055 55 V 0.996171 2.270085 56 V 1.031694 2.380203 57 V 1.131387 2.726221 58 V 1.137168 2.684997 59 V 1.159969 2.749367 60 V 1.164372 2.735771 61 V 1.171852 2.664358 62 V 1.204770 2.772434 63 V 1.225836 2.712412 64 V 1.232561 2.669503 65 V 1.259240 2.740974 66 V 1.269034 2.657785 67 V 1.339806 2.797675 68 V 1.344641 3.687624 69 V 1.363000 2.716862 70 V 1.383010 3.672179 71 V 1.430060 2.428752 72 V 1.480053 3.070582 73 V 1.484225 2.697706 74 V 1.619350 2.478646 75 V 1.645248 2.891057 76 V 1.700446 2.549822 77 V 1.735462 2.603479 78 V 1.780129 2.910521 79 V 1.825729 2.725032 80 V 1.928261 2.825829 81 V 2.023862 3.018510 82 V 2.090118 2.996114 83 V 2.106572 3.329157 84 V 2.145569 2.835615 85 V 2.145725 3.235407 86 V 2.158455 2.835936 87 V 2.195010 3.130424 88 V 2.219148 3.061252 89 V 2.252545 3.107331 90 V 2.277940 3.162097 91 V 2.313387 3.195727 92 V 2.321709 3.402764 93 V 2.373449 3.419381 94 V 2.441876 3.615848 95 V 2.508996 3.446722 96 V 2.568869 3.552951 97 V 2.590655 3.632412 98 V 2.602059 3.831403 99 V 2.661859 3.885259 100 V 2.672685 3.603166 101 V 2.757283 3.898635 102 V 2.794037 3.700190 103 V 2.814895 4.090659 104 V 2.945713 3.793369 105 V 2.988505 4.347677 106 V 3.053328 3.922556 107 V 3.063241 4.410412 108 V 3.179575 4.430765 109 V 3.331507 4.856468 110 V 3.346840 4.979200 111 V 3.462732 4.862244 112 V 3.608406 5.088438 113 V 4.387838 10.466265 114 V 4.437334 10.331591 115 V 4.610687 10.450665 116 V 4.669323 10.403957 117 V 4.759981 10.552132 118 V 4.898829 10.606832 119 V 5.093975 10.538372 Total kinetic energy from orbitals= 3.424305597055D+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: 2,4-pentanedione conj. base Storage needed: 43204 in NPA, 57212 in NBO ( 33553312 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -11.05723 2 C 1 S Val( 2S) 1.12037 -0.27678 3 C 1 S Ryd( 3S) 0.00032 1.54601 4 C 1 S Ryd( 4S) 0.00001 4.67897 5 C 1 px Val( 2p) 1.21971 -0.04750 6 C 1 px Ryd( 3p) 0.00289 1.01111 7 C 1 py Val( 2p) 1.12127 -0.04436 8 C 1 py Ryd( 3p) 0.00128 0.75235 9 C 1 pz Val( 2p) 1.24076 -0.06194 10 C 1 pz Ryd( 3p) 0.00021 0.85902 11 C 1 dxy Ryd( 3d) 0.00066 2.40536 12 C 1 dxz Ryd( 3d) 0.00101 2.28361 13 C 1 dyz Ryd( 3d) 0.00096 2.34307 14 C 1 dx2y2 Ryd( 3d) 0.00193 2.63001 15 C 1 dz2 Ryd( 3d) 0.00137 2.48218 16 C 2 S Cor( 1S) 1.99919 -11.14344 17 C 2 S Val( 2S) 0.84004 -0.07839 18 C 2 S Ryd( 3S) 0.00395 1.44694 19 C 2 S Ryd( 4S) 0.00012 4.14979 20 C 2 px Val( 2p) 0.90198 0.08878 21 C 2 px Ryd( 3p) 0.01237 0.99211 22 C 2 py Val( 2p) 0.90994 0.07130 23 C 2 py Ryd( 3p) 0.01229 1.17691 24 C 2 pz Val( 2p) 0.66001 0.05491 25 C 2 pz Ryd( 3p) 0.00262 0.87449 26 C 2 dxy Ryd( 3d) 0.00172 2.88320 27 C 2 dxz Ryd( 3d) 0.00235 2.44121 28 C 2 dyz Ryd( 3d) 0.00088 2.33897 29 C 2 dx2y2 Ryd( 3d) 0.00355 2.95198 30 C 2 dz2 Ryd( 3d) 0.00057 2.70574 31 C 3 S Cor( 1S) 1.99890 -11.00274 32 C 3 S Val( 2S) 0.98054 -0.13656 33 C 3 S Ryd( 3S) 0.00080 1.33208 34 C 3 S Ryd( 4S) 0.00005 4.57821 35 C 3 px Val( 2p) 1.08760 0.00384 36 C 3 px Ryd( 3p) 0.00526 1.11558 37 C 3 py Val( 2p) 1.17908 0.00810 38 C 3 py Ryd( 3p) 0.00518 1.42839 39 C 3 pz Val( 2p) 1.40884 -0.10448 40 C 3 pz Ryd( 3p) 0.00455 0.90701 41 C 3 dxy Ryd( 3d) 0.00128 2.77472 42 C 3 dxz Ryd( 3d) 0.00010 2.31671 43 C 3 dyz Ryd( 3d) 0.00047 2.15131 44 C 3 dx2y2 Ryd( 3d) 0.00136 2.85345 45 C 3 dz2 Ryd( 3d) 0.00062 2.66386 46 C 4 S Cor( 1S) 1.99915 -11.14165 47 C 4 S Val( 2S) 0.83789 -0.08087 48 C 4 S Ryd( 3S) 0.00388 1.51481 49 C 4 S Ryd( 4S) 0.00014 4.11514 50 C 4 px Val( 2p) 1.01477 0.04075 51 C 4 px Ryd( 3p) 0.00524 1.13875 52 C 4 py Val( 2p) 0.80072 0.11491 53 C 4 py Ryd( 3p) 0.01953 1.12503 54 C 4 pz Val( 2p) 0.69195 0.04704 55 C 4 pz Ryd( 3p) 0.00270 0.87128 56 C 4 dxy Ryd( 3d) 0.00363 2.99406 57 C 4 dxz Ryd( 3d) 0.00099 2.22579 58 C 4 dyz Ryd( 3d) 0.00242 2.55674 59 C 4 dx2y2 Ryd( 3d) 0.00163 2.87224 60 C 4 dz2 Ryd( 3d) 0.00060 2.68787 61 C 5 S Cor( 1S) 1.99939 -11.06568 62 C 5 S Val( 2S) 1.11991 -0.28401 63 C 5 S Ryd( 3S) 0.00039 1.50098 64 C 5 S Ryd( 4S) 0.00001 4.67576 65 C 5 px Val( 2p) 1.14501 -0.05426 66 C 5 px Ryd( 3p) 0.00154 0.79034 67 C 5 py Val( 2p) 1.19861 -0.05136 68 C 5 py Ryd( 3p) 0.00323 0.88089 69 C 5 pz Val( 2p) 1.23326 -0.06557 70 C 5 pz Ryd( 3p) 0.00041 0.84413 71 C 5 dxy Ryd( 3d) 0.00094 2.46809 72 C 5 dxz Ryd( 3d) 0.00149 2.43268 73 C 5 dyz Ryd( 3d) 0.00058 2.17874 74 C 5 dx2y2 Ryd( 3d) 0.00160 2.53655 75 C 5 dz2 Ryd( 3d) 0.00129 2.45823 76 H 6 S Val( 1S) 0.77276 0.17455 77 H 6 S Ryd( 2S) 0.00101 0.83796 78 H 7 S Val( 1S) 0.77277 0.17459 79 H 7 S Ryd( 2S) 0.00101 0.83793 80 H 8 S Val( 1S) 0.78508 0.17863 81 H 8 S Ryd( 2S) 0.00065 0.84987 82 O 9 S Cor( 1S) 1.99980 -20.21335 83 O 9 S Val( 2S) 1.70432 -1.07383 84 O 9 S Ryd( 3S) 0.00039 2.64129 85 O 9 S Ryd( 4S) 0.00003 3.27812 86 O 9 px Val( 2p) 1.92547 -0.37731 87 O 9 px Ryd( 3p) 0.00312 1.54704 88 O 9 py Val( 2p) 1.58179 -0.33706 89 O 9 py Ryd( 3p) 0.00028 1.79977 90 O 9 pz Val( 2p) 1.63946 -0.29503 91 O 9 pz Ryd( 3p) 0.00133 1.37237 92 O 9 dxy Ryd( 3d) 0.00341 2.40381 93 O 9 dxz Ryd( 3d) 0.00002 2.17209 94 O 9 dyz Ryd( 3d) 0.00476 2.21645 95 O 9 dx2y2 Ryd( 3d) 0.00486 2.70292 96 O 9 dz2 Ryd( 3d) 0.00140 2.39791 97 H 10 S Val( 1S) 0.79329 0.20504 98 H 10 S Ryd( 2S) 0.00109 0.82390 99 O 11 S Cor( 1S) 1.99980 -20.22021 100 O 11 S Val( 2S) 1.70440 -1.08073 101 O 11 S Ryd( 3S) 0.00032 2.55270 102 O 11 S Ryd( 4S) 0.00003 3.30571 103 O 11 px Val( 2p) 1.72190 -0.36046 104 O 11 px Ryd( 3p) 0.00122 1.63326 105 O 11 py Val( 2p) 1.79909 -0.37227 106 O 11 py Ryd( 3p) 0.00191 1.55875 107 O 11 pz Val( 2p) 1.60597 -0.29135 108 O 11 pz Ryd( 3p) 0.00104 1.34017 109 O 11 dxy Ryd( 3d) 0.00486 2.68451 110 O 11 dxz Ryd( 3d) 0.00285 2.19222 111 O 11 dyz Ryd( 3d) 0.00212 2.18058 112 O 11 dx2y2 Ryd( 3d) 0.00335 2.41982 113 O 11 dz2 Ryd( 3d) 0.00135 2.37893 114 H 12 S Val( 1S) 0.78740 0.18163 115 H 12 S Ryd( 2S) 0.00175 0.84445 116 H 13 S Val( 1S) 0.76473 0.18851 117 H 13 S Ryd( 2S) 0.00094 0.86583 118 H 14 S Val( 1S) 0.76473 0.18847 119 H 14 S Ryd( 2S) 0.00094 0.86584 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.71211 1.99938 4.70210 0.01063 6.71211 C 2 0.64840 1.99919 3.31198 0.04043 5.35160 C 3 -0.67462 1.99890 4.65606 0.01966 6.67462 C 4 0.61477 1.99915 3.34534 0.04074 5.38523 C 5 -0.70767 1.99939 4.69679 0.01148 6.70767 H 6 0.22624 0.00000 0.77276 0.00101 0.77376 H 7 0.22622 0.00000 0.77277 0.00101 0.77378 H 8 0.21427 0.00000 0.78508 0.00065 0.78573 O 9 -0.87044 1.99980 6.85104 0.01960 8.87044 H 10 0.20562 0.00000 0.79329 0.00109 0.79438 O 11 -0.85020 1.99980 6.83136 0.01903 8.85020 H 12 0.21085 0.00000 0.78740 0.00175 0.78915 H 13 0.23434 0.00000 0.76473 0.00094 0.76566 H 14 0.23433 0.00000 0.76473 0.00094 0.76567 ======================================================================= * Total * -1.00000 13.99562 39.83543 0.16895 54.00000 Natural Population -------------------------------------------------------- Core 13.99562 ( 99.9687% of 14) Valence 39.83543 ( 99.5886% of 40) Natural Minimal Basis 53.83105 ( 99.6871% of 54) Natural Rydberg Basis 0.16895 ( 0.3129% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.58)3d( 0.01) C 2 [core]2S( 0.84)2p( 2.47)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.98)2p( 3.68)3p( 0.01) C 4 [core]2S( 0.84)2p( 2.51)3p( 0.03)3d( 0.01) C 5 [core]2S( 1.12)2p( 3.58)3p( 0.01)3d( 0.01) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.79) O 9 [core]2S( 1.70)2p( 5.15)3d( 0.01) H 10 1S( 0.79) O 11 [core]2S( 1.70)2p( 5.13)3d( 0.01) H 12 1S( 0.79) H 13 1S( 0.76) H 14 1S( 0.76) 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 53.05595 0.94405 7 15 0 5 1 2 0.34 2(2) 1.90 53.05595 0.94405 7 15 0 5 1 2 0.34 3(1) 1.80 53.05595 0.94405 7 15 0 5 1 2 0.34 4(2) 1.80 53.05595 0.94405 7 15 0 5 1 2 0.34 5(1) 1.70 53.05395 0.94605 7 15 0 5 1 2 0.44 6(2) 1.70 53.05595 0.94405 7 15 0 5 1 2 0.34 7(3) 1.70 53.05395 0.94605 7 15 0 5 1 2 0.44 8(4) 1.70 52.96719 1.03281 7 15 0 5 1 2 0.48 9(5) 1.70 53.05595 0.94405 7 15 0 5 1 2 0.34 10(1) 1.60 52.61871 1.38129 7 14 0 6 0 2 0.48 11(2) 1.60 52.61871 1.38129 7 14 0 6 0 2 0.48 12(1) 1.50 52.61871 1.38129 7 14 0 6 0 2 0.48 13(2) 1.50 52.61871 1.38129 7 14 0 6 0 2 0.48 14(1) 1.70 53.05595 0.94405 7 15 0 5 1 2 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 13.99562 ( 99.969% of 14) Valence Lewis 39.06033 ( 97.651% of 40) ================== ============================ Total Lewis 53.05595 ( 98.252% of 54) ----------------------------------------------------- Valence non-Lewis 0.84183 ( 1.559% of 54) Rydberg non-Lewis 0.10222 ( 0.189% of 54) ================== ============================ Total non-Lewis 0.94405 ( 1.748% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98975) BD ( 1) C 1 - C 2 ( 51.82%) 0.7198* C 1 s( 27.54%)p 2.63( 72.34%)d 0.00( 0.12%) 0.0002 0.5248 -0.0071 0.0013 -0.1814 0.0085 -0.8308 -0.0123 -0.0001 0.0000 0.0132 0.0000 0.0000 -0.0275 -0.0149 ( 48.18%) 0.6941* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0002 0.5668 0.0195 0.0003 0.1894 0.0145 0.8005 -0.0091 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0309 -0.0164 2. (1.99218) BD ( 1) C 1 - H 12 ( 60.67%) 0.7789* C 1 s( 24.08%)p 3.15( 75.80%)d 0.01( 0.12%) -0.0001 0.4907 0.0022 -0.0006 0.8621 -0.0068 0.1208 0.0132 0.0000 0.0000 0.0056 0.0000 0.0000 0.0295 -0.0176 ( 39.33%) 0.6271* H 12 s(100.00%) 1.0000 0.0018 3. (1.98262) BD ( 1) C 1 - H 13 ( 61.60%) 0.7849* C 1 s( 24.18%)p 3.13( 75.70%)d 0.00( 0.11%) -0.0001 0.4918 0.0014 -0.0003 -0.3333 0.0058 0.3829 0.0118 -0.7065 0.0059 -0.0107 0.0200 -0.0184 -0.0010 0.0170 ( 38.40%) 0.6197* H 13 s(100.00%) 1.0000 0.0009 4. (1.98261) BD ( 1) C 1 - H 14 ( 61.60%) 0.7849* C 1 s( 24.18%)p 3.13( 75.71%)d 0.00( 0.11%) -0.0001 0.4917 0.0014 -0.0003 -0.3332 0.0058 0.3827 0.0118 0.7067 -0.0059 -0.0107 -0.0200 0.0184 -0.0010 0.0170 ( 38.40%) 0.6197* H 14 s(100.00%) 1.0000 0.0009 5. (1.98569) BD ( 1) C 2 - C 3 ( 49.09%) 0.7006* C 2 s( 38.07%)p 1.62( 61.82%)d 0.00( 0.10%) 0.0000 0.6170 0.0071 0.0022 -0.7412 0.0007 -0.2614 -0.0236 -0.0002 0.0000 0.0153 0.0000 0.0000 0.0253 -0.0119 ( 50.91%) 0.7135* C 3 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5922 -0.0062 0.0017 0.7557 0.0382 0.2753 -0.0112 0.0001 0.0000 0.0178 0.0000 0.0000 0.0194 -0.0136 6. (1.99630) BD ( 1) C 2 - O 11 ( 34.12%) 0.5841* C 2 s( 29.58%)p 2.37( 70.23%)d 0.01( 0.18%) -0.0001 0.5426 -0.0378 -0.0049 0.6413 0.0494 -0.5358 -0.0391 0.0001 0.0000 -0.0389 0.0000 0.0000 0.0074 -0.0162 ( 65.88%) 0.8117* O 11 s( 41.45%)p 1.40( 58.16%)d 0.01( 0.39%) 0.0000 0.6438 -0.0081 -0.0017 -0.5962 -0.0067 0.4754 0.0074 -0.0003 0.0000 -0.0540 0.0000 0.0000 0.0120 -0.0292 7. (1.98884) BD ( 2) C 2 - O 11 ( 22.15%) 0.4706* C 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9962 -0.0609 0.0000 0.0480 -0.0384 0.0000 0.0000 ( 77.85%) 0.8823* O 11 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.9984 -0.0010 0.0000 -0.0424 0.0360 0.0000 0.0000 8. (1.98508) BD ( 1) C 3 - C 4 ( 50.92%) 0.7136* C 3 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) -0.0002 0.5978 -0.0106 0.0009 -0.6413 -0.0298 0.4791 0.0073 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0061 -0.0126 ( 49.08%) 0.7006* C 4 s( 39.10%)p 1.56( 60.80%)d 0.00( 0.10%) 0.0001 0.6253 0.0066 0.0022 0.6738 0.0069 -0.3923 -0.0045 -0.0002 0.0000 -0.0277 0.0000 0.0000 0.0095 -0.0115 9. (1.97963) BD ( 1) C 3 - H 10 ( 60.24%) 0.7761* C 3 s( 29.15%)p 2.43( 70.76%)d 0.00( 0.09%) 0.0006 -0.5398 -0.0119 0.0031 0.1195 -0.0012 0.8326 0.0056 0.0001 0.0000 -0.0068 0.0000 0.0000 0.0250 0.0158 ( 39.76%) 0.6306* H 10 s(100.00%) -1.0000 -0.0016 10. (1.99016) BD ( 1) C 4 - C 5 ( 47.84%) 0.6917* C 4 s( 31.32%)p 2.19( 68.55%)d 0.00( 0.14%) -0.0001 0.5593 0.0198 -0.0007 -0.7373 -0.0014 -0.3762 0.0188 0.0001 0.0000 0.0295 0.0000 0.0000 0.0148 -0.0173 ( 52.16%) 0.7222* C 5 s( 27.99%)p 2.57( 71.90%)d 0.00( 0.11%) 0.0002 0.5290 -0.0081 0.0013 0.7582 0.0036 0.3795 0.0128 -0.0002 0.0000 0.0243 0.0000 0.0000 0.0177 -0.0145 11. (1.99576) BD ( 1) C 4 - O 9 ( 34.44%) 0.5868* C 4 s( 29.50%)p 2.38( 70.32%)d 0.01( 0.18%) -0.0002 0.5418 -0.0370 -0.0038 -0.0152 -0.0021 0.8358 0.0668 -0.0005 0.0000 -0.0031 0.0000 0.0000 -0.0391 -0.0169 ( 65.56%) 0.8097* O 9 s( 41.13%)p 1.42( 58.48%)d 0.01( 0.39%) 0.0000 0.6413 -0.0090 -0.0016 0.0408 -0.0008 -0.7636 -0.0096 -0.0006 0.0000 -0.0055 0.0000 0.0000 -0.0549 -0.0297 12. (1.99274) BD ( 2) C 4 - O 9 ( 21.13%) 0.4597* C 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.9965 -0.0569 0.0000 -0.0035 0.0605 0.0000 0.0000 ( 78.87%) 0.8881* O 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0005 0.0000 0.9985 0.0009 0.0000 0.0013 -0.0539 0.0000 0.0000 13. (1.98462) BD ( 1) C 5 - H 6 ( 61.22%) 0.7824* C 5 s( 23.54%)p 3.24( 76.34%)d 0.00( 0.12%) 0.0000 0.4852 0.0028 -0.0004 -0.4555 -0.0082 0.2356 -0.0118 0.7073 -0.0042 -0.0092 -0.0234 0.0149 0.0054 0.0169 ( 38.78%) 0.6228* H 6 s(100.00%) 1.0000 0.0006 14. (1.98465) BD ( 1) C 5 - H 7 ( 61.22%) 0.7824* C 5 s( 23.55%)p 3.24( 76.33%)d 0.00( 0.12%) 0.0000 0.4853 0.0028 -0.0004 -0.4568 -0.0082 0.2372 -0.0118 -0.7058 0.0042 -0.0093 0.0234 -0.0150 0.0054 0.0168 ( 38.78%) 0.6228* H 7 s(100.00%) 1.0000 0.0006 15. (1.99257) BD ( 1) C 5 - H 8 ( 60.76%) 0.7795* C 5 s( 24.91%)p 3.01( 74.97%)d 0.00( 0.12%) 0.0001 -0.4991 -0.0002 0.0004 -0.0837 0.0147 0.8617 -0.0011 0.0011 0.0000 0.0062 0.0000 -0.0001 0.0293 0.0173 ( 39.24%) 0.6264* H 8 s(100.00%) -1.0000 -0.0005 16. (1.99938) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 18. (1.99890) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 20. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99980) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99980) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.41192) LP ( 1) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9989 -0.0433 0.0000 -0.0014 0.0176 0.0000 0.0000 24. (1.97877) LP ( 1) O 9 s( 58.82%)p 0.70( 41.13%)d 0.00( 0.05%) -0.0004 0.7669 0.0050 0.0009 -0.0478 0.0013 0.6395 0.0062 0.0001 0.0000 0.0025 0.0000 0.0000 0.0198 0.0103 25. (1.92974) LP ( 2) O 9 s( 0.01%)p99.99( 99.82%)d14.77( 0.17%) 0.0000 0.0105 0.0022 0.0011 0.9971 -0.0047 0.0620 0.0005 -0.0002 0.0000 -0.0411 0.0000 0.0000 0.0047 0.0004 26. (1.97878) LP ( 1) O 11 s( 58.50%)p 0.71( 41.45%)d 0.00( 0.05%) -0.0004 0.7648 0.0046 0.0009 0.5084 0.0036 -0.3950 -0.0037 0.0002 0.0000 0.0196 0.0000 0.0000 -0.0048 0.0100 27. (1.93791) LP ( 2) O 11 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0062 0.0014 0.0016 -0.6188 0.0028 -0.7845 0.0024 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0396 0.0003 28. (0.00278) RY*( 1) C 1 s( 1.55%)p62.65( 97.21%)d 0.80( 1.24%) 0.0000 -0.0054 0.1244 0.0014 0.0140 0.9800 0.0045 -0.1074 0.0000 0.0002 -0.0963 0.0000 0.0000 -0.0556 -0.0048 29. (0.00076) RY*( 2) C 1 s( 18.60%)p 3.99( 74.29%)d 0.38( 7.11%) 0.0000 -0.0096 0.4302 -0.0285 -0.0133 0.0690 -0.0210 0.8588 0.0000 -0.0004 0.1960 0.0000 0.0003 0.1776 -0.0336 30. (0.00028) RY*( 3) C 1 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0254 0.6882 0.0004 0.0309 -0.7244 -0.0001 -0.0001 31. (0.00017) RY*( 4) C 1 s( 46.24%)p 0.32( 14.73%)d 0.84( 39.03%) 0.0000 0.0060 0.6687 0.1235 0.0072 -0.0922 0.0184 -0.3720 0.0000 0.0001 0.5251 -0.0001 0.0005 -0.3224 0.1032 32. (0.00009) RY*( 5) C 1 s( 4.01%)p 1.21( 4.86%)d22.70( 91.13%) 33. (0.00003) RY*( 6) C 1 s( 0.00%)p 1.00( 4.31%)d22.20( 95.69%) 34. (0.00002) RY*( 7) C 1 s( 33.41%)p 0.20( 6.59%)d 1.80( 60.00%) 35. (0.00000) RY*( 8) C 1 s( 94.02%)p 0.02( 1.70%)d 0.05( 4.28%) 36. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 48.41%)d 1.07( 51.59%) 37. (0.00000) RY*(10) C 1 s( 2.18%)p 0.43( 0.93%)d44.38( 96.89%) 38. (0.01742) RY*( 1) C 2 s( 10.65%)p 8.38( 89.24%)d 0.01( 0.11%) 0.0000 0.0528 0.3205 -0.0317 0.0364 -0.6668 -0.0332 0.6674 0.0000 -0.0002 -0.0308 -0.0001 0.0000 0.0087 0.0056 39. (0.00615) RY*( 2) C 2 s( 0.14%)p99.99( 82.31%)d99.99( 17.55%) 0.0000 -0.0037 0.0351 0.0125 0.0271 -0.6319 0.0149 -0.6503 0.0000 -0.0004 0.0721 0.0000 0.0000 0.4116 0.0301 40. (0.00433) RY*( 3) C 2 s( 0.00%)p 1.00( 16.14%)d 5.19( 83.86%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0782 -0.3941 0.0001 0.8484 -0.3447 -0.0001 0.0004 41. (0.00202) RY*( 4) C 2 s( 7.83%)p 2.06( 16.12%)d 9.71( 76.05%) 0.0000 -0.0042 0.2797 -0.0070 -0.0084 -0.2120 -0.0351 -0.3390 0.0000 -0.0007 -0.0671 -0.0005 -0.0002 -0.8690 -0.0287 42. (0.00121) RY*( 5) C 2 s( 0.00%)p 1.00( 62.04%)d 0.61( 37.96%) 0.0000 0.0000 0.0017 0.0002 0.0000 0.0000 -0.0001 -0.0006 0.0369 0.7868 0.0003 0.5096 0.3463 -0.0003 0.0003 43. (0.00107) RY*( 6) C 2 s( 64.92%)p 0.14( 9.39%)d 0.40( 25.69%) 0.0000 -0.0073 0.8055 0.0192 0.0301 0.2943 -0.0272 -0.0748 0.0000 -0.0011 0.4733 -0.0010 -0.0003 0.1811 -0.0094 44. (0.00020) RY*( 7) C 2 s( 23.97%)p 0.10( 2.45%)d 3.07( 73.58%) 0.0000 -0.0100 0.3891 0.2970 -0.0188 0.1333 0.0175 -0.0781 0.0000 -0.0002 -0.8372 -0.0003 -0.0003 0.1840 0.0313 45. (0.00007) RY*( 8) C 2 s( 92.11%)p 0.01( 0.71%)d 0.08( 7.18%) 46. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 22.20%)d 3.51( 77.80%) 47. (0.00001) RY*(10) C 2 s( 0.54%)p 0.05( 0.03%)d99.99( 99.43%) 48. (0.00524) RY*( 1) C 3 s( 0.26%)p99.99( 97.57%)d 8.22( 2.17%) 0.0000 -0.0067 0.0385 0.0333 -0.0275 0.2725 0.0026 -0.9490 0.0000 0.0003 0.0159 0.0000 0.0000 0.1463 -0.0033 49. (0.00260) RY*( 2) C 3 s( 3.33%)p28.75( 95.60%)d 0.32( 1.07%) 0.0000 -0.0034 0.1774 0.0422 -0.0385 0.9378 0.0053 0.2738 0.0000 -0.0002 -0.1006 0.0000 0.0001 -0.0232 -0.0099 50. (0.00192) RY*( 3) C 3 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0002 0.0000 0.0003 0.0428 0.9978 0.0000 0.0454 0.0242 -0.0001 0.0001 51. (0.00048) RY*( 4) C 3 s( 87.36%)p 0.03( 2.19%)d 0.12( 10.44%) 0.0000 0.0040 0.9299 0.0942 -0.0026 -0.1468 0.0197 -0.0002 0.0000 0.0001 0.3210 0.0000 0.0001 -0.0301 -0.0213 52. (0.00011) RY*( 5) C 3 s( 7.05%)p 0.28( 1.99%)d12.89( 90.95%) 0.0000 0.0024 0.2656 -0.0038 0.0213 -0.1299 -0.0229 0.0456 0.0000 0.0001 -0.7676 -0.0001 -0.0001 0.5588 0.0896 53. (0.00011) RY*( 6) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0067 -0.0328 -0.0003 0.9210 -0.3880 -0.0005 0.0000 54. (0.00006) RY*( 7) C 3 s( 8.94%)p 0.28( 2.53%)d 9.90( 88.53%) 55. (0.00001) RY*( 8) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 56. (0.00002) RY*( 9) C 3 s( 92.99%)p 0.00( 0.29%)d 0.07( 6.73%) 57. (0.00001) RY*(10) C 3 s( 0.11%)p 0.49( 0.05%)d99.99( 99.84%) 58. (0.01771) RY*( 1) C 4 s( 10.19%)p 8.81( 89.76%)d 0.01( 0.05%) 0.0000 0.0432 0.3157 -0.0201 -0.0147 0.0054 0.0605 -0.9453 0.0000 -0.0001 -0.0169 0.0000 0.0000 -0.0154 0.0023 59. (0.00610) RY*( 2) C 4 s( 2.12%)p37.84( 80.27%)d 8.30( 17.61%) 0.0000 0.0015 0.1424 0.0307 0.0240 -0.8950 0.0006 0.0344 -0.0001 0.0000 0.4180 -0.0002 0.0005 -0.0281 -0.0237 60. (0.00466) RY*( 3) C 4 s( 0.00%)p 1.00( 5.33%)d17.77( 94.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0682 -0.2205 -0.0002 -0.3846 0.8938 0.0001 0.0002 61. (0.00204) RY*( 4) C 4 s( 1.80%)p10.61( 19.12%)d43.88( 79.07%) 0.0000 -0.0003 0.1314 -0.0273 0.0357 0.4347 0.0108 0.0300 0.0000 0.0005 0.8851 -0.0003 0.0000 0.0689 -0.0504 62. (0.00150) RY*( 5) C 4 s( 0.00%)p 1.00( 75.60%)d 0.32( 24.40%) 0.0000 0.0000 0.0015 0.0002 0.0000 0.0000 0.0001 0.0004 0.0475 0.8682 -0.0008 -0.4939 0.0053 0.0004 0.0005 63. (0.00098) RY*( 6) C 4 s( 68.91%)p 0.11( 7.89%)d 0.34( 23.20%) 0.0000 -0.0042 0.8293 0.0367 0.0066 0.0425 0.0388 0.2748 -0.0001 -0.0014 -0.1847 0.0010 0.0000 0.4423 0.0476 64. (0.00021) RY*( 7) C 4 s( 30.45%)p 0.09( 2.74%)d 2.19( 66.82%) 0.0000 -0.0126 0.3926 -0.3875 0.0022 0.0611 -0.0275 0.1512 0.0000 0.0000 -0.0450 0.0004 0.0003 -0.8143 -0.0558 65. (0.00009) RY*( 8) C 4 s( 83.40%)p 0.01( 0.52%)d 0.19( 16.08%) 66. (0.00003) RY*( 9) C 4 s( 0.00%)p 1.00( 19.44%)d 4.14( 80.56%) 67. (0.00001) RY*(10) C 4 s( 3.22%)p 0.01( 0.04%)d30.04( 96.74%) 68. (0.00335) RY*( 1) C 5 s( 0.27%)p99.99( 97.95%)d 6.55( 1.78%) 0.0000 -0.0024 0.0513 0.0088 -0.0158 -0.4448 0.0077 0.8839 0.0000 0.0001 0.1050 0.0001 -0.0001 -0.0819 0.0063 69. (0.00082) RY*( 2) C 5 s( 32.90%)p 1.92( 63.29%)d 0.12( 3.82%) 0.0000 -0.0101 0.5735 0.0009 0.0217 -0.7061 0.0012 -0.3659 0.0000 0.0003 -0.0628 0.0000 -0.0001 0.1671 0.0793 70. (0.00044) RY*( 3) C 5 s( 0.00%)p 1.00( 81.88%)d 0.22( 18.12%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0005 0.0000 0.0001 0.0132 0.9048 0.0000 0.3715 0.2080 0.0003 -0.0005 71. (0.00015) RY*( 4) C 5 s( 20.44%)p 1.18( 24.18%)d 2.71( 55.39%) 0.0000 0.0074 0.4471 0.0664 -0.0060 0.4193 -0.0301 0.2550 -0.0001 0.0001 -0.0256 -0.0012 -0.0006 0.7359 0.1077 72. (0.00014) RY*( 5) C 5 s( 0.00%)p 1.00( 11.47%)d 7.72( 88.53%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0003 0.0325 -0.3371 -0.0011 0.9228 -0.1836 0.0014 -0.0011 73. (0.00003) RY*( 6) C 5 s( 50.15%)p 0.21( 10.55%)d 0.78( 39.30%) 74. (0.00000) RY*( 7) C 5 s( 95.42%)p 0.02( 1.92%)d 0.03( 2.66%) 75. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 6.81%)d13.69( 93.19%) 76. (0.00001) RY*( 9) C 5 s( 0.30%)p 4.32( 1.30%)d99.99( 98.40%) 77. (0.00000) RY*(10) C 5 s( 0.53%)p 2.10( 1.11%)d99.99( 98.35%) 78. (0.00101) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 79. (0.00101) RY*( 1) H 7 s(100.00%) -0.0006 1.0000 80. (0.00065) RY*( 1) H 8 s(100.00%) -0.0005 1.0000 81. (0.00315) RY*( 1) O 9 s( 0.81%)p99.99( 97.98%)d 1.47( 1.20%) 0.0000 0.0014 0.0878 -0.0209 -0.0089 -0.9877 -0.0016 -0.0643 0.0000 0.0002 -0.0965 0.0000 0.0000 0.0518 0.0031 82. (0.00136) RY*( 2) O 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0019 -0.9952 0.0000 -0.0963 0.0169 0.0000 0.0001 83. (0.00025) RY*( 3) O 9 s( 75.68%)p 0.12( 8.75%)d 0.21( 15.56%) 0.0000 0.0101 0.8549 -0.1611 0.0030 0.1064 -0.0296 -0.2745 0.0000 0.0001 0.0983 0.0001 0.0000 0.3466 0.1608 84. (0.00012) RY*( 4) O 9 s( 8.35%)p 2.45( 20.46%)d 8.53( 71.19%) 0.0000 -0.0193 0.2617 0.1210 -0.0068 0.0282 0.0541 -0.4481 0.0000 0.0000 -0.1632 0.0000 0.0000 -0.6873 -0.4615 85. (0.00008) RY*( 5) O 9 s( 7.15%)p 3.78( 27.00%)d 9.22( 65.85%) 86. (0.00003) RY*( 6) O 9 s( 25.66%)p 1.55( 39.81%)d 1.35( 34.53%) 87. (0.00000) RY*( 7) O 9 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 88. (0.00000) RY*( 8) O 9 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 89. (0.00001) RY*( 9) O 9 s( 80.00%)p 0.08( 6.27%)d 0.17( 13.74%) 90. (0.00000) RY*(10) O 9 s( 2.39%)p 0.12( 0.29%)d40.78( 97.32%) 91. (0.00109) RY*( 1) H 10 s(100.00%) -0.0016 1.0000 92. (0.00291) RY*( 1) O 11 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 0.0000 -0.0002 -0.0024 0.0024 -0.0043 -0.6116 -0.0059 -0.7852 0.0000 -0.0002 -0.0508 0.0000 0.0000 -0.0814 -0.0092 93. (0.00104) RY*( 2) O 11 s( 0.00%)p 1.00( 98.67%)d 0.01( 1.33%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0017 -0.9933 -0.0001 0.1043 0.0497 -0.0002 0.0000 94. (0.00028) RY*( 3) O 11 s( 62.52%)p 0.02( 0.96%)d 0.58( 36.52%) 0.0000 0.0152 0.7794 -0.1323 -0.0313 0.0439 0.0325 -0.0753 0.0000 0.0000 0.5280 -0.0001 0.0001 0.0063 0.2939 95. (0.00008) RY*( 4) O 11 s( 10.28%)p 2.47( 25.36%)d 6.26( 64.37%) 96. (0.00003) RY*( 5) O 11 s( 21.92%)p 1.07( 23.55%)d 2.49( 54.53%) 97. (0.00001) RY*( 6) O 11 s( 14.49%)p 2.98( 43.14%)d 2.92( 42.37%) 98. (0.00000) RY*( 7) O 11 s( 0.00%)p 1.00( 1.27%)d77.74( 98.73%) 99. (0.00000) RY*( 8) O 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 100. (0.00001) RY*( 9) O 11 s( 89.51%)p 0.03( 3.13%)d 0.08( 7.36%) 101. (0.00000) RY*(10) O 11 s( 1.33%)p 4.02( 5.35%)d70.06( 93.32%) 102. (0.00176) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 103. (0.00094) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 104. (0.00094) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 105. (0.04050) BD*( 1) C 1 - C 2 ( 48.18%) 0.6941* C 1 s( 27.54%)p 2.63( 72.34%)d 0.00( 0.12%) -0.0002 -0.5248 0.0071 -0.0013 0.1814 -0.0085 0.8308 0.0123 0.0001 0.0000 -0.0132 0.0000 0.0000 0.0275 0.0149 ( 51.82%) -0.7198* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0002 -0.5668 -0.0195 -0.0003 -0.1894 -0.0145 -0.8005 0.0091 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0309 0.0164 106. (0.00641) BD*( 1) C 1 - H 12 ( 39.33%) 0.6271* C 1 s( 24.08%)p 3.15( 75.80%)d 0.01( 0.12%) 0.0001 -0.4907 -0.0022 0.0006 -0.8621 0.0068 -0.1208 -0.0132 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0295 0.0176 ( 60.67%) -0.7789* H 12 s(100.00%) -1.0000 -0.0018 107. (0.00554) BD*( 1) C 1 - H 13 ( 38.40%) 0.6197* C 1 s( 24.18%)p 3.13( 75.70%)d 0.00( 0.11%) 0.0001 -0.4918 -0.0014 0.0003 0.3333 -0.0058 -0.3829 -0.0118 0.7065 -0.0059 0.0107 -0.0200 0.0184 0.0010 -0.0170 ( 61.60%) -0.7849* H 13 s(100.00%) -1.0000 -0.0009 108. (0.00554) BD*( 1) C 1 - H 14 ( 38.40%) 0.6197* C 1 s( 24.18%)p 3.13( 75.71%)d 0.00( 0.11%) 0.0001 -0.4917 -0.0014 0.0003 0.3332 -0.0058 -0.3827 -0.0118 -0.7067 0.0059 0.0107 0.0200 -0.0184 0.0010 -0.0170 ( 61.60%) -0.7849* H 14 s(100.00%) -1.0000 -0.0009 109. (0.03476) BD*( 1) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 38.07%)p 1.62( 61.82%)d 0.00( 0.10%) 0.0000 0.6170 0.0071 0.0022 -0.7412 0.0007 -0.2614 -0.0236 -0.0002 0.0000 0.0153 0.0000 0.0000 0.0253 -0.0119 ( 49.09%) -0.7006* C 3 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5922 -0.0062 0.0017 0.7557 0.0382 0.2753 -0.0112 0.0001 0.0000 0.0178 0.0000 0.0000 0.0194 -0.0136 110. (0.00960) BD*( 1) C 2 - O 11 ( 65.88%) 0.8117* C 2 s( 29.58%)p 2.37( 70.23%)d 0.01( 0.18%) -0.0001 0.5426 -0.0378 -0.0049 0.6413 0.0494 -0.5358 -0.0391 0.0001 0.0000 -0.0389 0.0000 0.0000 0.0074 -0.0162 ( 34.12%) -0.5841* O 11 s( 41.45%)p 1.40( 58.16%)d 0.01( 0.39%) 0.0000 0.6438 -0.0081 -0.0017 -0.5962 -0.0067 0.4754 0.0074 -0.0003 0.0000 -0.0540 0.0000 0.0000 0.0120 -0.0292 111. (0.28242) BD*( 2) C 2 - O 11 ( 77.85%) 0.8823* C 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9962 -0.0609 0.0000 0.0480 -0.0384 0.0000 0.0000 ( 22.15%) -0.4706* O 11 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.9984 -0.0010 0.0000 -0.0424 0.0360 0.0000 0.0000 112. (0.03624) BD*( 1) C 3 - C 4 ( 49.08%) 0.7006* C 3 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 0.0002 -0.5978 0.0106 -0.0009 0.6413 0.0298 -0.4791 -0.0073 0.0000 0.0000 0.0254 0.0000 0.0000 -0.0061 0.0126 ( 50.92%) -0.7136* C 4 s( 39.10%)p 1.56( 60.80%)d 0.00( 0.10%) -0.0001 -0.6253 -0.0066 -0.0022 -0.6738 -0.0069 0.3923 0.0045 0.0002 0.0000 0.0277 0.0000 0.0000 -0.0095 0.0115 113. (0.01024) BD*( 1) C 3 - H 10 ( 39.76%) 0.6306* C 3 s( 29.15%)p 2.43( 70.76%)d 0.00( 0.09%) -0.0006 0.5398 0.0119 -0.0031 -0.1195 0.0012 -0.8326 -0.0056 -0.0001 0.0000 0.0068 0.0000 0.0000 -0.0250 -0.0158 ( 60.24%) -0.7761* H 10 s(100.00%) 1.0000 0.0016 114. (0.03917) BD*( 1) C 4 - C 5 ( 52.16%) 0.7222* C 4 s( 31.32%)p 2.19( 68.55%)d 0.00( 0.14%) -0.0001 0.5593 0.0198 -0.0007 -0.7373 -0.0014 -0.3762 0.0188 0.0001 0.0000 0.0295 0.0000 0.0000 0.0148 -0.0173 ( 47.84%) -0.6917* C 5 s( 27.99%)p 2.57( 71.90%)d 0.00( 0.11%) 0.0002 0.5290 -0.0081 0.0013 0.7582 0.0036 0.3795 0.0128 -0.0002 0.0000 0.0243 0.0000 0.0000 0.0177 -0.0145 115. (0.01282) BD*( 1) C 4 - O 9 ( 65.56%) 0.8097* C 4 s( 29.50%)p 2.38( 70.32%)d 0.01( 0.18%) -0.0002 0.5418 -0.0370 -0.0038 -0.0152 -0.0021 0.8358 0.0668 -0.0005 0.0000 -0.0031 0.0000 0.0000 -0.0391 -0.0169 ( 34.44%) -0.5868* O 9 s( 41.13%)p 1.42( 58.48%)d 0.01( 0.39%) 0.0000 0.6413 -0.0090 -0.0016 0.0408 -0.0008 -0.7636 -0.0096 -0.0006 0.0000 -0.0055 0.0000 0.0000 -0.0549 -0.0297 116. (0.34333) BD*( 2) C 4 - O 9 ( 78.87%) 0.8881* C 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.9965 -0.0569 0.0000 -0.0035 0.0605 0.0000 0.0000 ( 21.13%) -0.4597* O 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0005 0.0000 0.9985 0.0009 0.0000 0.0013 -0.0539 0.0000 0.0000 117. (0.00500) BD*( 1) C 5 - H 6 ( 38.78%) 0.6228* C 5 s( 23.54%)p 3.24( 76.34%)d 0.00( 0.12%) 0.0000 -0.4852 -0.0028 0.0004 0.4555 0.0082 -0.2356 0.0118 -0.7073 0.0042 0.0092 0.0234 -0.0149 -0.0054 -0.0169 ( 61.22%) -0.7824* H 6 s(100.00%) -1.0000 -0.0006 118. (0.00500) BD*( 1) C 5 - H 7 ( 38.78%) 0.6228* C 5 s( 23.55%)p 3.24( 76.33%)d 0.00( 0.12%) 0.0000 -0.4853 -0.0028 0.0004 0.4568 0.0082 -0.2372 0.0118 0.7058 -0.0042 0.0093 -0.0234 0.0150 -0.0054 -0.0168 ( 61.22%) -0.7824* H 7 s(100.00%) -1.0000 -0.0006 119. (0.00526) BD*( 1) C 5 - H 8 ( 39.24%) 0.6264* C 5 s( 24.91%)p 3.01( 74.97%)d 0.00( 0.12%) -0.0001 0.4991 0.0002 -0.0004 0.0837 -0.0147 -0.8617 0.0011 -0.0011 0.0000 -0.0062 0.0000 0.0001 -0.0293 -0.0173 ( 60.76%) -0.7795* H 8 s(100.00%) 1.0000 0.0005 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 90.0 258.6 -- -- -- 90.0 75.6 3.0 2. BD ( 1) C 1 - H 12 90.0 6.8 90.0 8.9 2.1 -- -- -- 3. BD ( 1) C 1 - H 13 142.9 131.7 143.8 129.7 1.5 -- -- -- 4. BD ( 1) C 1 - H 14 37.0 131.7 36.2 129.7 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 198.2 90.0 201.1 2.8 -- -- -- 7. BD ( 2) C 2 - O 11 90.0 320.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 145.0 -- -- -- 90.0 329.8 4.7 10. BD ( 1) C 4 - C 5 90.0 208.5 90.0 205.8 2.7 90.0 27.2 1.2 11. BD ( 1) C 4 - O 9 90.0 92.3 90.0 91.1 1.2 -- -- -- 12. BD ( 2) C 4 - O 9 90.0 92.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - H 6 36.4 152.1 36.2 154.2 1.3 -- -- -- 14. BD ( 1) C 5 - H 7 143.4 152.0 143.6 154.1 1.3 -- -- -- 23. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 1) O 9 -- -- 90.0 94.1 -- -- -- -- 25. LP ( 2) O 9 -- -- 90.0 3.6 -- -- -- -- 26. LP ( 1) O 11 -- -- 90.0 322.1 -- -- -- -- 27. LP ( 2) O 11 -- -- 90.0 231.8 -- -- -- -- 111. BD*( 2) C 2 - O 11 90.0 320.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - O 9 90.0 92.3 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 / 48. RY*( 1) C 3 2.84 2.25 0.071 1. BD ( 1) C 1 - C 2 / 92. RY*( 1) O 11 1.75 2.34 0.057 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 13 0.63 1.52 0.028 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - H 14 0.63 1.52 0.028 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - C 3 1.03 1.66 0.037 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 10 2.99 1.57 0.061 2. BD ( 1) C 1 - H 12 / 38. RY*( 1) C 2 0.82 1.68 0.033 2. BD ( 1) C 1 - H 12 /109. BD*( 1) C 2 - C 3 4.32 1.52 0.073 2. BD ( 1) C 1 - H 12 /110. BD*( 1) C 2 - O 11 1.01 1.53 0.035 3. BD ( 1) C 1 - H 13 / 42. RY*( 5) C 2 0.59 2.07 0.031 3. BD ( 1) C 1 - H 13 /110. BD*( 1) C 2 - O 11 1.88 1.53 0.048 3. BD ( 1) C 1 - H 13 /111. BD*( 2) C 2 - O 11 5.50 0.87 0.066 4. BD ( 1) C 1 - H 14 / 42. RY*( 5) C 2 0.59 2.07 0.031 4. BD ( 1) C 1 - H 14 /110. BD*( 1) C 2 - O 11 1.87 1.53 0.048 4. BD ( 1) C 1 - H 14 /111. BD*( 2) C 2 - O 11 5.50 0.87 0.066 5. BD ( 1) C 2 - C 3 / 28. RY*( 1) C 1 1.03 1.93 0.040 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 4 3.05 1.92 0.068 5. BD ( 1) C 2 - C 3 / 63. RY*( 6) C 4 0.73 2.72 0.040 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) O 11 1.28 2.42 0.050 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 1 - C 2 0.91 1.55 0.034 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - H 12 1.28 1.60 0.041 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 2 - O 11 0.83 1.74 0.034 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 3.65 1.75 0.072 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 10 1.28 1.65 0.041 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 4 - C 5 2.35 1.54 0.054 6. BD ( 1) C 2 - O 11 / 38. RY*( 1) C 2 1.47 2.28 0.052 6. BD ( 1) C 2 - O 11 / 48. RY*( 1) C 3 0.68 2.71 0.038 6. BD ( 1) C 2 - O 11 /109. BD*( 1) C 2 - C 3 1.57 2.11 0.052 6. BD ( 1) C 2 - O 11 /112. BD*( 1) C 3 - C 4 1.77 2.13 0.055 7. BD ( 2) C 2 - O 11 / 23. LP ( 1) C 3 5.16 0.35 0.069 7. BD ( 2) C 2 - O 11 / 50. RY*( 3) C 3 0.91 1.37 0.032 7. BD ( 2) C 2 - O 11 /107. BD*( 1) C 1 - H 13 1.43 1.18 0.037 7. BD ( 2) C 2 - O 11 /108. BD*( 1) C 1 - H 14 1.43 1.18 0.037 8. BD ( 1) C 3 - C 4 / 38. RY*( 1) C 2 1.11 1.91 0.041 8. BD ( 1) C 3 - C 4 / 39. RY*( 2) C 2 2.70 2.30 0.071 8. BD ( 1) C 3 - C 4 / 41. RY*( 4) C 2 0.53 3.43 0.038 8. BD ( 1) C 3 - C 4 / 68. RY*( 1) C 5 1.79 1.81 0.051 8. BD ( 1) C 3 - C 4 / 81. RY*( 1) O 9 1.04 2.51 0.046 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 2 - C 3 3.28 1.74 0.068 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - O 11 2.57 1.75 0.060 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 3 - H 10 1.55 1.66 0.045 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - C 5 0.76 1.55 0.031 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - O 9 1.45 1.75 0.045 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 5 - H 6 0.53 1.60 0.026 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 7 0.53 1.60 0.026 9. BD ( 1) C 3 - H 10 / 38. RY*( 1) C 2 1.53 1.67 0.045 9. BD ( 1) C 3 - H 10 / 59. RY*( 2) C 4 1.58 2.08 0.051 9. BD ( 1) C 3 - H 10 /105. BD*( 1) C 1 - C 2 5.91 1.32 0.079 9. BD ( 1) C 3 - H 10 /109. BD*( 1) C 2 - C 3 1.05 1.50 0.036 9. BD ( 1) C 3 - H 10 /110. BD*( 1) C 2 - O 11 0.58 1.51 0.026 9. BD ( 1) C 3 - H 10 /112. BD*( 1) C 3 - C 4 1.14 1.52 0.037 9. BD ( 1) C 3 - H 10 /115. BD*( 1) C 4 - O 9 6.86 1.50 0.091 10. BD ( 1) C 4 - C 5 / 48. RY*( 1) C 3 1.27 2.25 0.048 10. BD ( 1) C 4 - C 5 / 49. RY*( 2) C 3 1.62 1.93 0.050 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) O 9 1.89 2.41 0.060 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 2 - C 3 4.02 1.65 0.073 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 1.09 1.67 0.038 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - H 6 0.58 1.50 0.026 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 7 0.58 1.50 0.026 11. BD ( 1) C 4 - O 9 / 49. RY*( 2) C 3 0.54 2.38 0.032 11. BD ( 1) C 4 - O 9 / 58. RY*( 1) C 4 1.55 2.29 0.053 11. BD ( 1) C 4 - O 9 /112. BD*( 1) C 3 - C 4 1.84 2.12 0.056 11. BD ( 1) C 4 - O 9 /113. BD*( 1) C 3 - H 10 1.29 2.02 0.046 11. BD ( 1) C 4 - O 9 /119. BD*( 1) C 5 - H 8 0.86 1.97 0.037 12. BD ( 2) C 4 - O 9 / 23. LP ( 1) C 3 4.57 0.34 0.065 12. BD ( 2) C 4 - O 9 / 50. RY*( 3) C 3 1.02 1.37 0.033 12. BD ( 2) C 4 - O 9 /116. BD*( 2) C 4 - O 9 0.70 0.66 0.021 12. BD ( 2) C 4 - O 9 /117. BD*( 1) C 5 - H 6 0.55 1.17 0.023 12. BD ( 2) C 4 - O 9 /118. BD*( 1) C 5 - H 7 0.55 1.17 0.023 13. BD ( 1) C 5 - H 6 / 62. RY*( 5) C 4 0.84 1.87 0.036 13. BD ( 1) C 5 - H 6 /112. BD*( 1) C 3 - C 4 1.91 1.54 0.049 13. BD ( 1) C 5 - H 6 /116. BD*( 2) C 4 - O 9 5.11 0.86 0.065 14. BD ( 1) C 5 - H 7 / 62. RY*( 5) C 4 0.84 1.87 0.035 14. BD ( 1) C 5 - H 7 /112. BD*( 1) C 3 - C 4 1.92 1.54 0.049 14. BD ( 1) C 5 - H 7 /116. BD*( 2) C 4 - O 9 5.09 0.86 0.065 15. BD ( 1) C 5 - H 8 / 59. RY*( 2) C 4 0.89 2.11 0.039 15. BD ( 1) C 5 - H 8 /115. BD*( 1) C 4 - O 9 4.34 1.53 0.073 16. CR ( 1) C 1 / 39. RY*( 2) C 2 1.62 12.48 0.127 16. CR ( 1) C 1 /109. BD*( 1) C 2 - C 3 0.64 11.92 0.079 17. CR ( 1) C 2 / 29. RY*( 2) C 1 1.18 12.17 0.107 17. CR ( 1) C 2 / 49. RY*( 2) C 3 1.16 12.28 0.107 17. CR ( 1) C 2 /109. BD*( 1) C 2 - C 3 0.72 12.01 0.083 17. CR ( 1) C 2 /112. BD*( 1) C 3 - C 4 1.11 12.02 0.104 17. CR ( 1) C 2 /113. BD*( 1) C 3 - H 10 0.56 11.92 0.073 18. CR ( 1) C 3 / 39. RY*( 2) C 2 2.38 12.42 0.154 18. CR ( 1) C 3 / 43. RY*( 6) C 2 0.60 12.82 0.078 18. CR ( 1) C 3 / 58. RY*( 1) C 4 0.75 12.06 0.085 18. CR ( 1) C 3 / 59. RY*( 2) C 4 2.36 12.45 0.153 18. CR ( 1) C 3 /105. BD*( 1) C 1 - C 2 0.96 11.69 0.095 18. CR ( 1) C 3 /110. BD*( 1) C 2 - O 11 0.73 11.88 0.083 18. CR ( 1) C 3 /114. BD*( 1) C 4 - C 5 0.72 11.67 0.083 18. CR ( 1) C 3 /115. BD*( 1) C 4 - O 9 1.29 11.87 0.111 19. CR ( 1) C 4 / 48. RY*( 1) C 3 0.81 12.60 0.090 19. CR ( 1) C 4 / 49. RY*( 2) C 3 0.85 12.28 0.091 19. CR ( 1) C 4 / 69. RY*( 2) C 5 1.07 12.23 0.102 19. CR ( 1) C 4 /109. BD*( 1) C 2 - C 3 1.09 12.01 0.103 19. CR ( 1) C 4 /112. BD*( 1) C 3 - C 4 0.77 12.02 0.087 19. CR ( 1) C 4 /113. BD*( 1) C 3 - H 10 0.65 11.92 0.079 20. CR ( 1) C 5 / 59. RY*( 2) C 4 1.40 12.51 0.118 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.68 11.94 0.081 21. CR ( 1) O 9 / 58. RY*( 1) C 4 6.16 21.27 0.325 21. CR ( 1) O 9 /112. BD*( 1) C 3 - C 4 0.88 21.09 0.123 21. CR ( 1) O 9 /114. BD*( 1) C 4 - C 5 0.50 20.88 0.092 22. CR ( 1) O 11 / 38. RY*( 1) C 2 6.02 21.25 0.321 22. CR ( 1) O 11 /105. BD*( 1) C 1 - C 2 0.52 20.90 0.094 22. CR ( 1) O 11 /109. BD*( 1) C 2 - C 3 0.82 21.08 0.118 23. LP ( 1) C 3 / 40. RY*( 3) C 2 2.27 2.36 0.078 23. LP ( 1) C 3 / 46. RY*( 9) C 2 0.65 2.10 0.039 23. LP ( 1) C 3 / 50. RY*( 3) C 3 2.46 1.02 0.053 23. LP ( 1) C 3 / 60. RY*( 3) C 4 2.43 2.55 0.083 23. LP ( 1) C 3 / 66. RY*( 9) C 4 0.84 2.12 0.045 23. LP ( 1) C 3 /111. BD*( 2) C 2 - O 11 141.84 0.33 0.209 23. LP ( 1) C 3 /116. BD*( 2) C 4 - O 9 174.89 0.31 0.223 24. LP ( 1) O 9 / 58. RY*( 1) C 4 19.74 1.94 0.175 24. LP ( 1) O 9 /112. BD*( 1) C 3 - C 4 3.51 1.77 0.071 24. LP ( 1) O 9 /114. BD*( 1) C 4 - C 5 1.78 1.56 0.047 25. LP ( 2) O 9 / 59. RY*( 2) C 4 1.23 1.82 0.043 25. LP ( 2) O 9 / 61. RY*( 4) C 4 2.29 3.01 0.075 25. LP ( 2) O 9 /106. BD*( 1) C 1 - H 12 0.90 1.11 0.029 25. LP ( 2) O 9 /112. BD*( 1) C 3 - C 4 17.49 1.26 0.134 25. LP ( 2) O 9 /114. BD*( 1) C 4 - C 5 22.28 1.05 0.138 25. LP ( 2) O 9 /119. BD*( 1) C 5 - H 8 1.27 1.11 0.034 26. LP ( 1) O 11 / 38. RY*( 1) C 2 19.43 1.92 0.173 26. LP ( 1) O 11 /105. BD*( 1) C 1 - C 2 1.91 1.58 0.049 26. LP ( 1) O 11 /109. BD*( 1) C 2 - C 3 2.97 1.76 0.065 27. LP ( 2) O 11 / 39. RY*( 2) C 2 1.37 1.81 0.045 27. LP ( 2) O 11 / 41. RY*( 4) C 2 2.18 2.94 0.072 27. LP ( 2) O 11 /105. BD*( 1) C 1 - C 2 21.94 1.07 0.138 27. LP ( 2) O 11 /109. BD*( 1) C 2 - C 3 17.08 1.25 0.131 27. LP ( 2) O 11 /112. BD*( 1) C 3 - C 4 0.68 1.27 0.026 111. BD*( 2) C 2 - O 11 / 40. RY*( 3) C 2 1.55 2.04 0.132 111. BD*( 2) C 2 - O 11 / 42. RY*( 5) C 2 1.34 1.20 0.095 111. BD*( 2) C 2 - O 11 / 46. RY*( 9) C 2 1.35 1.78 0.116 111. BD*( 2) C 2 - O 11 / 50. RY*( 3) C 3 0.76 0.70 0.055 111. BD*( 2) C 2 - O 11 / 93. RY*( 2) O 11 2.18 1.13 0.117 111. BD*( 2) C 2 - O 11 /107. BD*( 1) C 1 - H 13 1.54 0.51 0.066 111. BD*( 2) C 2 - O 11 /108. BD*( 1) C 1 - H 14 1.54 0.51 0.066 116. BD*( 2) C 4 - O 9 / 50. RY*( 3) C 3 0.87 0.71 0.054 116. BD*( 2) C 4 - O 9 / 60. RY*( 3) C 4 2.31 2.23 0.154 116. BD*( 2) C 4 - O 9 / 62. RY*( 5) C 4 1.10 1.00 0.072 116. BD*( 2) C 4 - O 9 / 66. RY*( 9) C 4 1.30 1.80 0.105 116. BD*( 2) C 4 - O 9 / 82. RY*( 2) O 9 2.37 1.17 0.113 116. BD*( 2) C 4 - O 9 / 88. RY*( 8) O 9 0.85 2.02 0.089 116. BD*( 2) C 4 - O 9 /111. BD*( 2) C 2 - O 11 2.65 0.01 0.009 116. BD*( 2) C 4 - O 9 /117. BD*( 1) C 5 - H 6 1.94 0.51 0.067 116. BD*( 2) C 4 - O 9 /118. BD*( 1) C 5 - H 7 1.93 0.51 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H7O2) 1. BD ( 1) C 1 - C 2 1.98975 -0.79274 113(v),48(v),92(v),109(g) 107(g),108(g) 2. BD ( 1) C 1 - H 12 1.99218 -0.65489 109(v),110(v),38(v) 3. BD ( 1) C 1 - H 13 1.98262 -0.65450 111(v),110(v),42(v) 4. BD ( 1) C 1 - H 14 1.98261 -0.65448 111(v),110(v),42(v) 5. BD ( 1) C 2 - C 3 1.98569 -0.87071 112(g),58(v),114(v),92(v) 106(v),113(g),28(v),105(g) 110(g),63(v) 6. BD ( 1) C 2 - O 11 1.99630 -1.24972 112(v),109(g),38(g),48(v) 7. BD ( 2) C 2 - O 11 1.98884 -0.45591 23(v),108(v),107(v),50(v) 8. BD ( 1) C 3 - C 4 1.98508 -0.88070 109(g),39(v),110(v),68(v) 113(g),115(g),38(v),81(v) 114(g),41(v),118(v),117(v) 9. BD ( 1) C 3 - H 10 1.97963 -0.63841 115(v),105(v),59(v),38(v) 112(g),109(g),110(v) 10. BD ( 1) C 4 - C 5 1.99016 -0.78775 109(v),81(v),49(v),48(v) 112(g),117(g),118(g) 11. BD ( 1) C 4 - O 9 1.99576 -1.24071 112(g),58(g),113(v),119(v) 49(v) 12. BD ( 2) C 4 - O 9 1.99274 -0.45399 23(v),50(v),116(g),117(v) 118(v) 13. BD ( 1) C 5 - H 6 1.98462 -0.65850 116(v),112(v),62(v) 14. BD ( 1) C 5 - H 7 1.98465 -0.65852 116(v),112(v),62(v) 15. BD ( 1) C 5 - H 8 1.99257 -0.66672 115(v),59(v) 16. CR ( 1) C 1 1.99938 -11.05724 39(v),109(v) 17. CR ( 1) C 2 1.99919 -11.14366 29(v),49(v),112(v),109(g) 113(v) 18. CR ( 1) C 3 1.99890 -11.00370 39(v),59(v),115(v),105(v) 58(v),114(v),110(v),43(v) 19. CR ( 1) C 4 1.99916 -11.14181 109(v),69(v),49(v),48(v) 112(g),113(v) 20. CR ( 1) C 5 1.99939 -11.06566 59(v),112(v) 21. CR ( 1) O 9 1.99980 -20.21470 58(v),112(v),114(v) 22. CR ( 1) O 11 1.99980 -20.22159 38(v),109(v),105(v) 23. LP ( 1) C 3 1.41192 -0.11035 116(v),111(v),50(g),60(v) 40(v),66(v),46(v) 24. LP ( 1) O 9 1.97877 -0.89063 58(v),112(v),114(v) 25. LP ( 2) O 9 1.92974 -0.38012 114(v),112(v),61(v),119(r) 59(v),106(r) 26. LP ( 1) O 11 1.97878 -0.89529 38(v),109(v),105(v) 27. LP ( 2) O 11 1.93791 -0.38961 105(v),109(v),41(v),39(v) 112(r) 28. RY*( 1) C 1 0.00278 1.05935 29. RY*( 2) C 1 0.00076 1.02560 30. RY*( 3) C 1 0.00028 1.67852 31. RY*( 4) C 1 0.00017 1.83418 32. RY*( 5) C 1 0.00009 2.52934 33. RY*( 6) C 1 0.00003 2.24774 34. RY*( 7) C 1 0.00002 2.37143 35. RY*( 8) C 1 0.00000 4.22994 36. RY*( 9) C 1 0.00000 1.55364 37. RY*( 10) C 1 0.00000 2.43765 38. RY*( 1) C 2 0.01742 1.02788 39. RY*( 2) C 2 0.00615 1.42075 40. RY*( 3) C 2 0.00433 2.25263 41. RY*( 4) C 2 0.00202 2.55084 42. RY*( 5) C 2 0.00121 1.41142 43. RY*( 6) C 2 0.00107 1.81801 44. RY*( 7) C 2 0.00020 2.41466 45. RY*( 8) C 2 0.00007 4.27153 46. RY*( 9) C 2 0.00000 1.99139 47. RY*( 10) C 2 0.00001 2.76600 48. RY*( 1) C 3 0.00524 1.45938 49. RY*( 2) C 3 0.00260 1.14020 50. RY*( 3) C 3 0.00192 0.91390 51. RY*( 4) C 3 0.00048 1.41584 52. RY*( 5) C 3 0.00011 2.63611 53. RY*( 6) C 3 0.00011 2.30877 54. RY*( 7) C 3 0.00006 2.85221 55. RY*( 8) C 3 0.00001 2.15823 56. RY*( 9) C 3 0.00002 4.52500 57. RY*( 10) C 3 0.00001 2.68814 58. RY*( 1) C 4 0.01771 1.05158 59. RY*( 2) C 4 0.00610 1.44318 60. RY*( 3) C 4 0.00466 2.43626 61. RY*( 4) C 4 0.00204 2.62721 62. RY*( 5) C 4 0.00150 1.20853 63. RY*( 6) C 4 0.00098 1.84766 64. RY*( 7) C 4 0.00021 3.26794 65. RY*( 8) C 4 0.00009 3.40790 66. RY*( 9) C 4 0.00003 2.00850 67. RY*( 10) C 4 0.00001 2.76453 68. RY*( 1) C 5 0.00335 0.93141 69. RY*( 2) C 5 0.00082 1.08773 70. RY*( 3) C 5 0.00044 1.09647 71. RY*( 4) C 5 0.00015 1.93036 72. RY*( 5) C 5 0.00014 2.25825 73. RY*( 6) C 5 0.00003 2.17523 74. RY*( 7) C 5 0.00000 4.30711 75. RY*( 8) C 5 0.00000 2.09443 76. RY*( 9) C 5 0.00001 2.45496 77. RY*( 10) C 5 0.00000 2.40601 78. RY*( 1) H 6 0.00101 0.83756 79. RY*( 1) H 7 0.00101 0.83753 80. RY*( 1) H 8 0.00065 0.84951 81. RY*( 1) O 9 0.00315 1.62599 82. RY*( 2) O 9 0.00136 1.37441 83. RY*( 3) O 9 0.00025 2.19900 84. RY*( 4) O 9 0.00012 2.35671 85. RY*( 5) O 9 0.00008 2.52246 86. RY*( 6) O 9 0.00003 2.34272 87. RY*( 7) O 9 0.00000 2.16710 88. RY*( 8) O 9 0.00000 2.22225 89. RY*( 9) O 9 0.00001 3.47251 90. RY*( 10) O 9 0.00000 2.25088 91. RY*( 1) H 10 0.00109 0.82281 92. RY*( 1) O 11 0.00291 1.54709 93. RY*( 2) O 11 0.00104 1.34296 94. RY*( 3) O 11 0.00028 2.59918 95. RY*( 4) O 11 0.00008 2.02101 96. RY*( 5) O 11 0.00003 2.09607 97. RY*( 6) O 11 0.00001 3.05598 98. RY*( 7) O 11 0.00000 2.19842 99. RY*( 8) O 11 0.00000 2.17467 100. RY*( 9) O 11 0.00001 2.93936 101. RY*( 10) O 11 0.00000 2.27443 102. RY*( 1) H 12 0.00176 0.84323 103. RY*( 1) H 13 0.00094 0.86518 104. RY*( 1) H 14 0.00094 0.86519 105. BD*( 1) C 1 - C 2 0.04050 0.68194 106. BD*( 1) C 1 - H 12 0.00641 0.73386 107. BD*( 1) C 1 - H 13 0.00554 0.72878 108. BD*( 1) C 1 - H 14 0.00554 0.72872 109. BD*( 1) C 2 - C 3 0.03476 0.86324 110. BD*( 1) C 2 - O 11 0.00960 0.87382 111. BD*( 2) C 2 - O 11 0.28242 0.21564 23(v),93(g),40(g),108(v) 107(v),46(g),42(g),116(r) 50(v) 112. BD*( 1) C 3 - C 4 0.03624 0.87900 113. BD*( 1) C 3 - H 10 0.01024 0.77486 114. BD*( 1) C 4 - C 5 0.03917 0.67012 115. BD*( 1) C 4 - O 9 0.01282 0.86534 116. BD*( 2) C 4 - O 9 0.34333 0.20367 23(v),82(g),60(g),117(v) 118(v),111(r),66(g),62(g) 50(v),88(g) 117. BD*( 1) C 5 - H 6 0.00500 0.71612 118. BD*( 1) C 5 - H 7 0.00500 0.71619 119. BD*( 1) C 5 - H 8 0.00526 0.73093 ------------------------------- Total Lewis 53.05595 ( 98.2518%) Valence non-Lewis 0.84183 ( 1.5589%) Rydberg non-Lewis 0.10222 ( 0.1893%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H7O2(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\2,4-pentanedione conj. base\\-1,1\C\C,1,1 .52252317\C,2,1.421314586,1,119.6443475\C,3,1.411563837,2,126.813981,1 ,-0.02688519,0\C,4,1.529736584,3,116.5614305,2,-179.9675804,0\H,5,1.09 525546,4,109.209436,3,121.5797012,0\H,5,1.095235659,4,109.2138097,3,-1 21.7384742,0\H,5,1.093170039,4,113.5331273,3,-0.07221575,0\O,4,1.26758 035,5,116.1851227,6,-58.41726987,0\H,3,1.087980628,2,115.2850602,1,179 .9990374,0\O,2,1.263832483,1,117.7355356,3,-179.9930607,0\H,1,1.093016 94,2,108.2307376,3,-179.984671,0\H,1,1.092749085,2,111.1827909,3,-58.8 552933,0\H,1,1.092767937,2,111.1781378,3,58.89578073,0\\Version=EM64L- G09RevD.01\State=1-A\HF=-343.2350272\MP2=-344.2339819\RMSD=6.420e-09\P G=C01 [X(C5H7O2)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 18:19:23 2019.