Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610694/Gau-1407.inp" -scrdir="/scratch/webmo-5066/610694/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1408. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ C5H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.275 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 -180. D8 180. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 8 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 8 0 1.233653 0.000000 -1.987250 8 1 0 3.411274 0.000000 1.969500 9 1 0 1.233653 0.000000 3.226750 10 1 0 -0.943968 0.000000 1.969500 11 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 O 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 O 2.339030 3.627939 4.124000 3.627939 2.339030 8 H 3.939000 3.454536 2.184034 1.090000 2.184034 9 H 3.454536 2.184034 1.090000 2.184034 3.454536 10 H 2.184034 1.090000 2.184034 3.454536 3.939000 11 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 O 1.275000 0.000000 8 H 3.454536 4.516404 0.000000 9 H 3.939000 5.214000 2.514500 0.000000 10 H 3.454536 4.516404 4.355242 2.514500 0.000000 11 H 2.184034 2.611918 5.029000 4.355242 2.514500 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group CS[SG(C5H4O2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239447 0.327275 -0.000000 2 6 0 -1.239447 -1.097225 -0.000000 3 6 0 -0.005794 -1.809475 0.000000 4 6 0 1.227859 -1.097225 0.000000 5 8 0 1.227859 0.327275 0.000000 6 6 0 -0.005794 1.039525 -0.000000 7 8 0 -0.005794 2.314525 -0.000000 8 1 0 2.171827 -1.642225 0.000000 9 1 0 -0.005794 -2.899475 0.000000 10 1 0 -2.183415 -1.642225 -0.000000 11 1 0 -2.183415 0.872275 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4115810 2.7432687 1.8204407 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 0.5484671660D+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 0.3047524880D+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 **** 7 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 **** 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 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 **** 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 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 85 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8532556642 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 1.28D-03 NBF= 85 28 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 85 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=31843239. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.341969160 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0112 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23459 -19.12091 -10.32086 -10.29847 -10.24119 Alpha occ. eigenvalues -- -10.23087 -10.22250 -1.09464 -0.98745 -0.83390 Alpha occ. eigenvalues -- -0.76720 -0.67213 -0.64043 -0.54270 -0.52252 Alpha occ. eigenvalues -- -0.49351 -0.45485 -0.44818 -0.42628 -0.39671 Alpha occ. eigenvalues -- -0.36645 -0.34585 -0.33224 -0.26000 -0.23469 Alpha virt. eigenvalues -- -0.08202 -0.00668 0.07456 0.08285 0.10116 Alpha virt. eigenvalues -- 0.12820 0.14658 0.15759 0.22783 0.25068 Alpha virt. eigenvalues -- 0.27690 0.30579 0.41530 0.44370 0.47596 Alpha virt. eigenvalues -- 0.48748 0.50622 0.55344 0.56605 0.57140 Alpha virt. eigenvalues -- 0.58300 0.58404 0.61278 0.62169 0.63863 Alpha virt. eigenvalues -- 0.66838 0.78676 0.79932 0.81768 0.83577 Alpha virt. eigenvalues -- 0.87540 0.88485 0.91500 0.97343 0.97682 Alpha virt. eigenvalues -- 1.01057 1.02670 1.04700 1.08490 1.10561 Alpha virt. eigenvalues -- 1.18000 1.21829 1.30263 1.37297 1.37532 Alpha virt. eigenvalues -- 1.42344 1.43430 1.45441 1.50244 1.51816 Alpha virt. eigenvalues -- 1.57719 1.68700 1.72483 1.78129 1.82737 Alpha virt. eigenvalues -- 1.84537 1.86309 1.88558 1.92481 1.92779 Alpha virt. eigenvalues -- 1.98143 2.01794 2.05389 2.09960 2.11179 Alpha virt. eigenvalues -- 2.18164 2.25268 2.28062 2.30364 2.51199 Alpha virt. eigenvalues -- 2.52698 2.57367 2.58086 2.61094 2.62475 Alpha virt. eigenvalues -- 2.65009 2.74407 2.77091 2.93976 3.12586 Alpha virt. eigenvalues -- 3.24863 3.89964 4.02506 4.11374 4.21659 Alpha virt. eigenvalues -- 4.28716 4.40215 4.54832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23459 -19.12091 -10.32086 -10.29847 -10.24119 1 1 C 1S 0.00000 0.00001 0.00202 0.00001 0.01194 2 2S 0.00009 0.00014 -0.00034 0.00017 0.00004 3 2PX -0.00003 0.00002 -0.00028 -0.00005 -0.00007 4 2PY 0.00002 -0.00004 -0.00010 -0.00005 0.00029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00059 -0.00094 0.00605 -0.00292 0.00673 7 3PX -0.00009 -0.00115 0.00324 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4XY 0.00001 -0.00002 0.00002 -0.00002 -0.00006 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 -0.00001 0.00001 -0.00001 0.00325 0.02099 32 2S 0.00003 0.00004 0.00007 -0.00008 0.00057 33 2PX 0.00002 0.00002 -0.00008 -0.00024 0.00025 34 2PY -0.00003 0.00005 -0.00010 -0.00011 -0.00022 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00030 0.00022 -0.00196 0.00277 0.00619 37 3PX -0.00053 0.00003 -0.00087 0.00255 -0.00157 38 3PY 0.00073 0.00000 -0.00116 -0.00026 0.00270 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 -0.00002 0.00001 -0.00034 -0.00068 41 4YY -0.00005 0.00002 -0.00007 -0.00025 -0.00044 42 4ZZ -0.00001 0.00004 -0.00003 -0.00011 -0.00039 43 4XY -0.00003 0.00000 -0.00006 -0.00003 0.00012 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 0.00004 -0.00039 0.99290 -0.00007 47 2S 0.00015 0.00014 -0.00052 0.04801 -0.00008 48 2PX 0.00003 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0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2S 0.00001 -0.00003 -0.00003 -0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 110 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 2S -0.00001 -0.00002 -0.00004 -0.00000 0.00000 112 11 H 1S -0.00015 -0.00046 -0.00020 -0.00000 0.00000 113 2S 0.00057 0.00020 -0.00216 0.00000 0.00006 101 102 103 104 105 101 4YY 0.00314 102 4ZZ -0.00002 0.00034 103 4XY 0.00000 0.00000 0.00165 104 4XZ -0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00198 106 8 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 107 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2S -0.00009 0.00002 -0.00003 0.00000 -0.00000 106 107 108 109 110 106 8 H 1S 0.21257 107 2S 0.09447 0.11329 108 9 H 1S -0.00001 -0.00034 0.21331 109 2S -0.00030 -0.00082 0.10249 0.12965 110 10 H 1S -0.00000 -0.00000 -0.00001 -0.00068 0.21536 111 2S -0.00000 -0.00014 -0.00064 -0.00297 0.10343 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 113 2S 0.00000 0.00001 -0.00000 -0.00011 -0.00063 111 112 113 111 2S 0.13138 112 11 H 1S -0.00066 0.21252 113 2S -0.00286 0.09769 0.11995 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70778 3 2PX 0.73937 4 2PY 0.74615 5 2PZ 0.57657 6 3S 0.56596 7 3PX 0.23407 8 3PY 0.17579 9 3PZ 0.43877 10 4XX 0.01076 11 4YY 0.00181 12 4ZZ -0.02417 13 4XY 0.01293 14 4XZ 0.00208 15 4YZ 0.00400 16 2 C 1S 1.99191 17 2S 0.71919 18 2PX 0.75248 19 2PY 0.75904 20 2PZ 0.51502 21 3S 0.53113 22 3PX 0.20988 23 3PY 0.20667 24 3PZ 0.40185 25 4XX 0.00943 26 4YY 0.00235 27 4ZZ -0.02462 28 4XY 0.01357 29 4XZ 0.00319 30 4YZ 0.00527 31 3 C 1S 1.99180 32 2S 0.70426 33 2PX 0.73315 34 2PY 0.74326 35 2PZ 0.58863 36 3S 0.53382 37 3PX 0.15247 38 3PY 0.26132 39 3PZ 0.46006 40 4XX 0.00062 41 4YY 0.01486 42 4ZZ -0.02451 43 4XY 0.01003 44 4XZ 0.00503 45 4YZ 0.00192 46 4 C 1S 1.99175 47 2S 0.71867 48 2PX 0.78715 49 2PY 0.59101 50 2PZ 0.56240 51 3S 0.48753 52 3PX 0.22142 53 3PY 0.09005 54 3PZ 0.39519 55 4XX 0.01119 56 4YY 0.01181 57 4ZZ -0.02561 58 4XY 0.01727 59 4XZ 0.00310 60 4YZ 0.00980 61 5 O 1S 1.99233 62 2S 0.90796 63 2PX 0.98660 64 2PY 0.85826 65 2PZ 1.02868 66 3S 1.03212 67 3PX 0.55331 68 3PY 0.44046 69 3PZ 0.65543 70 4XX -0.00041 71 4YY 0.01015 72 4ZZ -0.01504 73 4XY 0.00596 74 4XZ 0.00355 75 4YZ 0.00468 76 6 C 1S 1.99196 77 2S 0.72933 78 2PX 0.65270 79 2PY 0.72092 80 2PZ 0.53677 81 3S 0.29583 82 3PX 0.08718 83 3PY 0.00261 84 3PZ 0.31685 85 4XX 0.00215 86 4YY 0.01174 87 4ZZ -0.02808 88 4XY 0.04645 89 4XZ 0.00771 90 4YZ 0.01989 91 7 O 1S 1.99260 92 2S 0.91070 93 2PX 1.09976 94 2PY 0.86873 95 2PZ 0.86362 96 3S 1.07388 97 3PX 0.68301 98 3PY 0.44186 99 3PZ 0.58105 100 4XX -0.01580 101 4YY 0.00242 102 4ZZ -0.01151 103 4XY 0.00611 104 4XZ 0.00004 105 4YZ 0.00884 106 8 H 1S 0.52211 107 2S 0.28443 108 9 H 1S 0.52533 109 2S 0.31384 110 10 H 1S 0.52863 111 2S 0.30889 112 11 H 1S 0.52250 113 2S 0.30134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179203 0.455096 -0.023572 -0.024595 -0.068866 0.400898 2 C 0.455096 4.954069 0.457578 -0.037584 -0.007655 -0.014772 3 C -0.023572 0.457578 4.964101 0.554955 -0.028042 -0.021397 4 C -0.024595 -0.037584 0.554955 4.795620 0.253351 -0.008668 5 O -0.068866 -0.007655 -0.028042 0.253351 8.208982 0.188631 6 C 0.400898 -0.014772 -0.021397 -0.008668 0.188631 4.359275 7 O -0.073788 0.004881 0.000253 0.001615 -0.057331 0.514178 8 H -0.000251 0.003610 -0.048762 0.367519 -0.029362 0.000636 9 H 0.004058 -0.034849 0.359240 -0.033985 0.002143 0.000484 10 H -0.030081 0.357855 -0.041702 0.004158 -0.000100 0.002441 11 H 0.365601 -0.041858 0.004073 0.000338 0.002309 -0.027673 7 8 9 10 11 1 C -0.073788 -0.000251 0.004058 -0.030081 0.365601 2 C 0.004881 0.003610 -0.034849 0.357855 -0.041858 3 C 0.000253 -0.048762 0.359240 -0.041702 0.004073 4 C 0.001615 0.367519 -0.033985 0.004158 0.000338 5 O -0.057331 -0.029362 0.002143 -0.000100 0.002309 6 C 0.514178 0.000636 0.000484 0.002441 -0.027673 7 O 8.118168 -0.000060 0.000002 -0.000067 -0.002536 8 H -0.000060 0.514802 -0.001467 -0.000141 0.000012 9 H 0.000002 -0.001467 0.547954 -0.004290 -0.000112 10 H -0.000067 -0.000141 -0.004290 0.553609 -0.004166 11 H -0.002536 0.000012 -0.000112 -0.004166 0.527851 Mulliken charges: 1 1 C -0.183703 2 C -0.096370 3 C -0.176723 4 C 0.127275 5 O -0.464060 6 C 0.605966 7 O -0.505316 8 H 0.193463 9 H 0.160822 10 H 0.162484 11 H 0.176161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007542 2 C 0.066114 3 C -0.015902 4 C 0.320739 5 O -0.464060 6 C 0.605966 7 O -0.505316 Electronic spatial extent (au): = 634.9488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8344 Y= -5.2698 Z= -0.0000 Tot= 5.3354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8338 YY= -43.2275 ZZ= -40.6983 XY= -2.4731 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4194 YY= -3.9743 ZZ= -1.4451 XY= -2.4731 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8608 YYY= -27.6510 ZZZ= 0.0000 XYY= 1.5151 XXY= -5.0272 XXZ= -0.0000 XZZ= 2.7096 YZZ= 5.7598 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.8397 YYYY= -507.2145 ZZZZ= -38.0186 XXXY= -8.9792 XXXZ= -0.0000 YYYX= 1.4549 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -111.9362 XXZZ= -56.3103 YYZZ= -90.8049 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5556 N-N= 2.688532556642D+02 E-N=-1.338458602125D+03 KE= 3.395546640398D+02 Symmetry A' KE= 3.269975623366D+02 Symmetry A" KE= 1.255710170321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.234593 29.026340 2 O -19.120908 29.029855 3 O -10.320857 15.889845 4 O -10.298468 15.887106 5 O -10.241194 15.882599 6 O -10.230868 15.882195 7 O -10.222498 15.881390 8 O -1.094636 2.514645 9 O -0.987454 2.660900 10 O -0.833902 1.599052 11 O -0.767198 1.771386 12 O -0.672129 1.635261 13 O -0.640433 1.801461 14 O -0.542704 1.341343 15 O -0.522523 1.433143 16 O -0.493508 1.487060 17 O -0.454850 1.604775 18 O -0.448181 1.550090 19 O -0.426276 1.886730 20 O -0.396707 1.821491 21 O -0.366455 2.111736 22 O -0.345846 1.690337 23 O -0.332241 1.292587 24 O -0.260004 2.405153 25 O -0.234687 1.690853 26 V -0.082016 1.628816 27 V -0.006677 1.723641 28 V 0.074558 1.444081 29 V 0.082847 1.706217 30 V 0.101159 1.945012 31 V 0.128196 1.400551 32 V 0.146582 1.509382 33 V 0.157594 1.271267 34 V 0.227831 2.340720 35 V 0.250682 1.876179 36 V 0.276904 1.749929 37 V 0.305792 1.873095 38 V 0.415303 2.148760 39 V 0.443697 2.130964 40 V 0.475961 2.104365 41 V 0.487479 1.999793 42 V 0.506219 2.234371 43 V 0.553438 2.329053 44 V 0.566047 2.046439 45 V 0.571399 1.984796 46 V 0.582997 2.074587 47 V 0.584042 2.094822 48 V 0.612780 2.417205 49 V 0.621692 2.799572 50 V 0.638628 2.138264 51 V 0.668380 2.216958 52 V 0.786756 2.551168 53 V 0.799321 2.700398 54 V 0.817676 2.598533 55 V 0.835773 2.627765 56 V 0.875399 2.533433 57 V 0.884851 2.573507 58 V 0.915001 2.308833 59 V 0.973429 3.529970 60 V 0.976824 2.694689 61 V 1.010571 2.344649 62 V 1.026703 2.205475 63 V 1.047002 3.404933 64 V 1.084897 2.408811 65 V 1.105614 3.025409 66 V 1.180003 2.592780 67 V 1.218286 2.378962 68 V 1.302630 2.517062 69 V 1.372969 2.521913 70 V 1.375321 2.748400 71 V 1.423443 2.612152 72 V 1.434304 2.630898 73 V 1.454408 2.658975 74 V 1.502437 2.633648 75 V 1.518163 3.052759 76 V 1.577189 2.836509 77 V 1.687001 3.103239 78 V 1.724831 3.416098 79 V 1.781285 2.973578 80 V 1.827371 2.827350 81 V 1.845373 3.497462 82 V 1.863094 3.248530 83 V 1.885579 3.067554 84 V 1.924812 3.551985 85 V 1.927789 3.203154 86 V 1.981430 3.217913 87 V 2.017943 3.768290 88 V 2.053893 3.540282 89 V 2.099598 3.520771 90 V 2.111788 3.333162 91 V 2.181638 3.431946 92 V 2.252685 3.515455 93 V 2.280624 3.539260 94 V 2.303637 3.989362 95 V 2.511989 4.128266 96 V 2.526980 4.108035 97 V 2.573666 3.815044 98 V 2.580863 3.866938 99 V 2.610936 4.337623 100 V 2.624751 4.515784 101 V 2.650089 4.560316 102 V 2.744072 4.579424 103 V 2.770912 4.586495 104 V 2.939756 4.962568 105 V 3.125860 4.852234 106 V 3.248631 5.134518 107 V 3.899635 10.419565 108 V 4.025056 10.141947 109 V 4.113738 10.280566 110 V 4.216588 10.057390 111 V 4.287161 11.236182 112 V 4.402154 10.448051 113 V 4.548317 10.259266 Total kinetic energy from orbitals= 3.395546640398D+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: C5H4O2 Storage needed: 38843 in NPA, 51551 in NBO ( 104856907 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.08645 2 C 1 S Val( 2S) 1.01690 -0.23492 3 C 1 S Ryd( 3S) 0.00104 1.00811 4 C 1 S Ryd( 4S) 0.00005 4.16411 5 C 1 px Val( 2p) 1.17838 -0.09400 6 C 1 px Ryd( 3p) 0.00427 1.03942 7 C 1 py Val( 2p) 1.08805 -0.07305 8 C 1 py Ryd( 3p) 0.00396 0.79765 9 C 1 pz Val( 2p) 1.02234 -0.13413 10 C 1 pz Ryd( 3p) 0.00085 0.60537 11 C 1 dxy Ryd( 3d) 0.00085 2.36031 12 C 1 dxz Ryd( 3d) 0.00028 1.81050 13 C 1 dyz Ryd( 3d) 0.00045 1.86347 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.35898 15 C 1 dz2 Ryd( 3d) 0.00046 2.24501 16 C 2 S Cor( 1S) 1.99916 -10.10217 17 C 2 S Val( 2S) 0.99257 -0.23174 18 C 2 S Ryd( 3S) 0.00053 1.02028 19 C 2 S Ryd( 4S) 0.00005 4.09417 20 C 2 px Val( 2p) 1.15820 -0.08776 21 C 2 px Ryd( 3p) 0.00542 0.97831 22 C 2 py Val( 2p) 1.09631 -0.08079 23 C 2 py Ryd( 3p) 0.00456 0.75854 24 C 2 pz Val( 2p) 0.92099 -0.13761 25 C 2 pz Ryd( 3p) 0.00082 0.58940 26 C 2 dxy Ryd( 3d) 0.00091 2.30435 27 C 2 dxz Ryd( 3d) 0.00038 1.78256 28 C 2 dyz Ryd( 3d) 0.00057 1.85316 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.31964 30 C 2 dz2 Ryd( 3d) 0.00045 2.21133 31 C 3 S Cor( 1S) 1.99915 -10.09523 32 C 3 S Val( 2S) 0.99823 -0.24111 33 C 3 S Ryd( 3S) 0.00050 1.06691 34 C 3 S Ryd( 4S) 0.00003 4.03423 35 C 3 px Val( 2p) 1.06417 -0.09127 36 C 3 px Ryd( 3p) 0.00357 0.65601 37 C 3 py Val( 2p) 1.20696 -0.09850 38 C 3 py Ryd( 3p) 0.00393 1.05290 39 C 3 pz Val( 2p) 1.06612 -0.14371 40 C 3 pz Ryd( 3p) 0.00097 0.59174 41 C 3 dxy Ryd( 3d) 0.00061 2.32393 42 C 3 dxz Ryd( 3d) 0.00047 1.88791 43 C 3 dyz Ryd( 3d) 0.00033 1.75315 44 C 3 dx2y2 Ryd( 3d) 0.00080 2.29794 45 C 3 dz2 Ryd( 3d) 0.00047 2.20990 46 C 4 S Cor( 1S) 1.99904 -10.18904 47 C 4 S Val( 2S) 0.98519 -0.27516 48 C 4 S Ryd( 3S) 0.00085 0.89086 49 C 4 S Ryd( 4S) 0.00007 4.03950 50 C 4 px Val( 2p) 1.14131 -0.09489 51 C 4 px Ryd( 3p) 0.00402 0.78504 52 C 4 py Val( 2p) 0.72749 -0.06244 53 C 4 py Ryd( 3p) 0.00712 0.72941 54 C 4 pz Val( 2p) 0.94198 -0.16345 55 C 4 pz Ryd( 3p) 0.00098 0.55344 56 C 4 dxy Ryd( 3d) 0.00146 2.28903 57 C 4 dxz Ryd( 3d) 0.00042 1.75863 58 C 4 dyz Ryd( 3d) 0.00136 1.85957 59 C 4 dx2y2 Ryd( 3d) 0.00181 2.23067 60 C 4 dz2 Ryd( 3d) 0.00062 2.19186 61 O 5 S Cor( 1S) 1.99974 -19.03945 62 O 5 S Val( 2S) 1.64062 -0.92119 63 O 5 S Ryd( 3S) 0.00125 1.83773 64 O 5 S Ryd( 4S) 0.00003 3.85297 65 O 5 px Val( 2p) 1.67417 -0.35653 66 O 5 px Ryd( 3p) 0.00217 1.23754 67 O 5 py Val( 2p) 1.45614 -0.34172 68 O 5 py Ryd( 3p) 0.00073 1.39159 69 O 5 pz Val( 2p) 1.71034 -0.33937 70 O 5 pz Ryd( 3p) 0.00086 1.00401 71 O 5 dxy Ryd( 3d) 0.00122 2.34913 72 O 5 dxz Ryd( 3d) 0.00135 1.86054 73 O 5 dyz Ryd( 3d) 0.00079 1.90141 74 O 5 dx2y2 Ryd( 3d) 0.00141 2.48413 75 O 5 dz2 Ryd( 3d) 0.00079 2.20774 76 C 6 S Cor( 1S) 1.99907 -10.21039 77 C 6 S Val( 2S) 0.80803 -0.18187 78 C 6 S Ryd( 3S) 0.00334 1.52499 79 C 6 S Ryd( 4S) 0.00033 3.16042 80 C 6 px Val( 2p) 0.81384 -0.03983 81 C 6 px Ryd( 3p) 0.00814 0.74917 82 C 6 py Val( 2p) 0.76966 -0.01661 83 C 6 py Ryd( 3p) 0.01511 0.81149 84 C 6 pz Val( 2p) 0.84864 -0.13281 85 C 6 pz Ryd( 3p) 0.00115 0.59186 86 C 6 dxy Ryd( 3d) 0.00386 2.53124 87 C 6 dxz Ryd( 3d) 0.00090 1.90921 88 C 6 dyz Ryd( 3d) 0.00219 2.16949 89 C 6 dx2y2 Ryd( 3d) 0.00161 2.53837 90 C 6 dz2 Ryd( 3d) 0.00046 2.39329 91 O 7 S Cor( 1S) 1.99983 -18.87939 92 O 7 S Val( 2S) 1.73482 -0.87540 93 O 7 S Ryd( 3S) 0.00073 1.89839 94 O 7 S Ryd( 4S) 0.00005 3.55343 95 O 7 px Val( 2p) 1.83745 -0.23155 96 O 7 px Ryd( 3p) 0.00131 1.15448 97 O 7 py Val( 2p) 1.52660 -0.26331 98 O 7 py Ryd( 3p) 0.00023 1.25617 99 O 7 pz Val( 2p) 1.46966 -0.22108 100 O 7 pz Ryd( 3p) 0.00089 1.02261 101 O 7 dxy Ryd( 3d) 0.00388 2.04864 102 O 7 dxz Ryd( 3d) 0.00002 1.83530 103 O 7 dyz Ryd( 3d) 0.00387 1.87355 104 O 7 dx2y2 Ryd( 3d) 0.00362 2.33776 105 O 7 dz2 Ryd( 3d) 0.00104 2.02565 106 H 8 S Val( 1S) 0.76075 0.04589 107 H 8 S Ryd( 2S) 0.00074 0.52958 108 H 9 S Val( 1S) 0.74374 0.06688 109 H 9 S Ryd( 2S) 0.00066 0.54038 110 H 10 S Val( 1S) 0.74935 0.06920 111 H 10 S Ryd( 2S) 0.00072 0.53854 112 H 11 S Val( 1S) 0.73203 0.08657 113 H 11 S Ryd( 2S) 0.00087 0.56417 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31762 1.99901 4.30567 0.01293 6.31762 C 2 -0.18155 1.99916 4.16806 0.01432 6.18155 C 3 -0.34629 1.99915 4.33547 0.01167 6.34629 C 4 0.18628 1.99904 3.79597 0.01872 5.81372 O 5 -0.49164 1.99974 6.48127 0.01062 8.49164 C 6 0.72368 1.99907 3.24017 0.03708 5.27632 O 7 -0.58400 1.99983 6.56853 0.01564 8.58400 H 8 0.23851 0.00000 0.76075 0.00074 0.76149 H 9 0.25560 0.00000 0.74374 0.00066 0.74440 H 10 0.24993 0.00000 0.74935 0.00072 0.75007 H 11 0.26710 0.00000 0.73203 0.00087 0.73290 ======================================================================= * Total * -0.00000 13.99501 35.88102 0.12397 50.00000 Natural Population -------------------------------------------------------- Core 13.99501 ( 99.9643% of 14) Valence 35.88102 ( 99.6695% of 36) Natural Minimal Basis 49.87603 ( 99.7521% of 50) Natural Rydberg Basis 0.12397 ( 0.2479% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.18)3p( 0.01) C 3 [core]2S( 1.00)2p( 3.34)3p( 0.01) C 4 [core]2S( 0.99)2p( 2.81)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.64)2p( 4.84)3d( 0.01) C 6 [core]2S( 0.81)2p( 2.43)3p( 0.02)3d( 0.01) O 7 [core]2S( 1.73)2p( 4.83)3d( 0.01) H 8 1S( 0.76) H 9 1S( 0.74) H 10 1S( 0.75) H 11 1S( 0.73) 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 47.37484 2.62516 7 14 0 4 3 4 0.66 2(2) 1.90 47.37484 2.62516 7 14 0 4 3 4 0.66 3(1) 1.80 48.15995 1.84005 7 13 0 5 2 4 0.61 4(2) 1.80 48.15995 1.84005 7 13 0 5 2 4 0.61 5(1) 1.70 48.89789 1.10211 7 14 0 4 0 4 0.26 6(2) 1.70 48.89789 1.10211 7 14 0 4 0 4 0.26 7(1) 1.60 48.89789 1.10211 7 14 0 4 0 4 0.26 8(2) 1.60 48.89789 1.10211 7 14 0 4 0 4 0.26 9(1) 1.50 48.89789 1.10211 7 14 0 4 0 4 0.26 10(2) 1.50 47.85203 2.14797 7 13 0 5 1 4 0.66 11(3) 1.50 48.89789 1.10211 7 14 0 4 0 4 0.26 12(1) 1.70 48.89789 1.10211 7 14 0 4 0 4 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99503 ( 99.964% of 14) Valence Lewis 34.90286 ( 96.952% of 36) ================== ============================ Total Lewis 48.89789 ( 97.796% of 50) ----------------------------------------------------- Valence non-Lewis 1.02341 ( 2.047% of 50) Rydberg non-Lewis 0.07870 ( 0.157% of 50) ================== ============================ Total non-Lewis 1.10211 ( 2.204% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98373) BD ( 1) C 1 - C 2 ( 49.51%) 0.7036* C 1 s( 34.23%)p 1.92( 65.74%)d 0.00( 0.04%) -0.0001 0.5849 -0.0132 0.0008 -0.0137 -0.0286 -0.8099 -0.0185 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0156 -0.0107 ( 50.49%) 0.7105* C 2 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0000 0.5909 -0.0051 0.0017 -0.0131 -0.0325 0.8056 0.0138 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0158 -0.0109 2. (1.76096) BD ( 2) C 1 - C 2 ( 53.22%) 0.7295* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0143 0.0000 0.0131 -0.0177 0.0000 0.0000 ( 46.78%) 0.6840* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0203 0.0000 0.0083 0.0205 0.0000 0.0000 3. (1.98886) BD ( 1) C 1 - C 6 ( 51.36%) 0.7167* C 1 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.06%) -0.0001 0.5757 -0.0014 0.0026 0.7104 -0.0041 0.4031 0.0284 0.0000 0.0000 0.0152 0.0000 0.0000 0.0136 -0.0130 ( 48.64%) 0.6974* C 6 s( 41.48%)p 1.41( 58.46%)d 0.00( 0.06%) 0.0001 0.6437 0.0205 0.0048 -0.6492 -0.0116 -0.4032 0.0192 0.0000 0.0000 0.0232 0.0000 0.0000 0.0074 -0.0051 4. (1.97785) BD ( 1) C 1 - H 11 ( 63.29%) 0.7956* C 1 s( 32.59%)p 2.07( 67.36%)d 0.00( 0.05%) 0.0005 -0.5708 -0.0080 0.0031 0.7029 -0.0106 -0.4236 -0.0001 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0082 0.0120 ( 36.71%) 0.6059* H 11 s(100.00%) -1.0000 -0.0018 5. (1.98456) BD ( 1) C 2 - C 3 ( 49.81%) 0.7058* C 2 s( 34.41%)p 1.91( 65.55%)d 0.00( 0.05%) -0.0000 0.5865 -0.0094 0.0006 0.6923 -0.0006 -0.4183 -0.0350 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0101 -0.0121 ( 50.19%) 0.7084* C 3 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 0.5904 -0.0068 0.0007 -0.7052 -0.0304 0.3903 -0.0165 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0068 -0.0124 6. (1.98484) BD ( 1) C 2 - H 10 ( 62.59%) 0.7912* C 2 s( 30.63%)p 2.26( 69.31%)d 0.00( 0.06%) 0.0003 -0.5533 -0.0113 0.0020 0.7203 -0.0110 0.4173 -0.0094 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0093 0.0125 ( 37.41%) 0.6116* H 10 s(100.00%) -1.0000 -0.0014 7. (1.99056) BD ( 1) C 3 - C 4 ( 51.09%) 0.7148* C 3 s( 33.69%)p 1.97( 66.27%)d 0.00( 0.04%) -0.0001 0.5803 -0.0088 -0.0001 0.7073 0.0290 0.4018 -0.0123 0.0000 0.0000 0.0161 0.0000 0.0000 0.0050 -0.0112 ( 48.91%) 0.6994* C 4 s( 39.15%)p 1.55( 60.81%)d 0.00( 0.04%) 0.0001 0.6257 0.0000 0.0032 -0.6867 -0.0018 -0.3681 -0.0315 0.0000 0.0000 0.0134 0.0000 0.0000 0.0131 -0.0087 8. (1.81504) BD ( 2) C 3 - C 4 ( 53.83%) 0.7337* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0220 0.0000 0.0117 0.0161 0.0000 0.0000 ( 46.17%) 0.6795* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0251 0.0000 -0.0218 -0.0097 0.0000 0.0000 9. (1.97920) BD ( 1) C 3 - H 9 ( 62.75%) 0.7922* C 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0004 -0.5604 -0.0127 0.0006 -0.0107 -0.0013 0.8277 -0.0118 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0188 0.0127 ( 37.25%) 0.6103* H 9 s(100.00%) -1.0000 -0.0013 10. (1.98990) BD ( 1) C 4 - O 5 ( 31.39%) 0.5602* C 4 s( 25.08%)p 2.98( 74.66%)d 0.01( 0.25%) -0.0001 0.5001 -0.0263 -0.0040 -0.0093 0.0419 0.8614 0.0521 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0442 -0.0238 ( 68.61%) 0.8283* O 5 s( 29.49%)p 2.39( 70.44%)d 0.00( 0.07%) -0.0001 0.5430 -0.0071 0.0014 -0.0211 0.0130 -0.8389 0.0005 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0174 -0.0158 11. (1.98726) BD ( 1) C 4 - H 8 ( 62.06%) 0.7878* C 4 s( 35.72%)p 1.80( 64.21%)d 0.00( 0.07%) -0.0003 0.5976 0.0121 -0.0011 0.7254 -0.0069 -0.3395 0.0232 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0140 -0.0113 ( 37.94%) 0.6160* H 8 s(100.00%) 1.0000 0.0021 12. (1.99096) BD ( 1) O 5 - C 6 ( 70.18%) 0.8377* O 5 s( 31.02%)p 2.22( 68.91%)d 0.00( 0.07%) -0.0001 0.5570 0.0037 -0.0012 -0.7385 0.0094 0.3789 0.0077 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0201 -0.0146 ( 29.82%) 0.5461* C 6 s( 25.16%)p 2.96( 74.56%)d 0.01( 0.27%) -0.0002 0.5016 0.0011 -0.0061 0.7549 0.0409 -0.4168 0.0193 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0185 -0.0219 13. (1.99415) BD ( 1) C 6 - O 7 ( 35.84%) 0.5986* C 6 s( 33.13%)p 2.02( 66.78%)d 0.00( 0.09%) -0.0002 0.5747 -0.0318 -0.0054 0.0652 0.0166 0.8127 0.0529 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0274 -0.0101 ( 64.16%) 0.8010* O 7 s( 35.15%)p 1.84( 64.54%)d 0.01( 0.31%) 0.0000 0.5927 -0.0147 -0.0007 0.0486 0.0032 -0.8018 -0.0070 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0492 -0.0256 14. (1.97405) BD ( 2) C 6 - O 7 ( 30.79%) 0.5549* C 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 -0.0041 0.0398 0.0000 0.0000 ( 69.21%) 0.8319* O 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0094 0.0000 -0.0006 -0.0511 0.0000 0.0000 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 16. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 17. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 18. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 19. (1.99974) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99983) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.96598) LP ( 1) O 5 s( 39.45%)p 1.53( 60.49%)d 0.00( 0.06%) -0.0001 0.6281 -0.0018 -0.0003 0.6732 -0.0016 0.3894 0.0011 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0103 0.0082 23. (1.71218) LP ( 2) O 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0049 0.0000 -0.0272 -0.0176 0.0000 0.0000 24. (1.98116) LP ( 1) O 7 s( 63.79%)p 0.57( 36.18%)d 0.00( 0.03%) -0.0004 0.7987 0.0065 0.0001 0.0904 0.0002 0.5947 0.0002 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0133 0.0089 25. (1.84160) LP ( 2) O 7 s( 1.03%)p95.44( 98.76%)d 0.20( 0.21%) -0.0002 0.1017 0.0030 0.0010 -0.9936 0.0060 0.0148 -0.0005 -0.0000 -0.0000 0.0454 -0.0000 -0.0000 -0.0006 -0.0012 26. (0.00372) RY*( 1) C 1 s( 3.17%)p28.87( 91.39%)d 1.72( 5.45%) -0.0000 -0.0121 0.1771 0.0119 -0.0198 -0.8976 0.0114 0.3281 -0.0000 -0.0000 0.2323 -0.0000 -0.0000 0.0196 0.0108 27. (0.00273) RY*( 2) C 1 s( 2.57%)p37.77( 97.16%)d 0.10( 0.27%) -0.0000 -0.0006 0.1602 0.0066 -0.0139 0.3630 -0.0367 0.9156 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0366 -0.0341 28. (0.00086) RY*( 3) C 1 s( 73.99%)p 0.05( 3.87%)d 0.30( 22.15%) 0.0000 0.0037 0.8591 0.0424 0.0133 0.0490 -0.0161 -0.1893 0.0000 0.0000 -0.2338 0.0000 0.0000 0.4075 0.0273 29. (0.00067) RY*( 4) C 1 s( 0.00%)p 1.00( 81.13%)d 0.23( 18.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.9006 0.0000 0.2677 0.3421 0.0000 0.0000 30. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 16.57%)d 5.03( 83.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.4070 0.0000 0.2439 0.8802 0.0000 0.0000 31. (0.00006) RY*( 6) C 1 s( 18.23%)p 0.01( 0.14%)d 4.48( 81.63%) 32. (0.00003) RY*( 7) C 1 s( 56.05%)p 0.00( 0.05%)d 0.78( 43.90%) 33. (0.00004) RY*( 8) C 1 s( 8.31%)p 0.88( 7.27%)d10.16( 84.42%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 2.35%)d41.54( 97.65%) 35. (0.00001) RY*(10) C 1 s( 37.74%)p 0.01( 0.22%)d 1.64( 62.04%) 36. (0.00517) RY*( 1) C 2 s( 0.62%)p99.99( 93.05%)d10.25( 6.33%) -0.0000 -0.0133 0.0767 0.0111 -0.0246 -0.8544 -0.0185 -0.4467 -0.0000 -0.0000 -0.2151 -0.0000 -0.0000 -0.1296 0.0163 37. (0.00277) RY*( 2) C 2 s( 0.03%)p99.99( 98.82%)d45.66( 1.15%) -0.0000 -0.0001 0.0113 0.0111 0.0231 -0.4652 -0.0313 0.8777 0.0000 0.0000 -0.0324 0.0000 0.0000 0.1020 -0.0080 38. (0.00117) RY*( 3) C 2 s( 0.00%)p 1.00( 47.09%)d 1.12( 52.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.6858 0.0000 0.4493 -0.5720 0.0000 0.0000 39. (0.00023) RY*( 4) C 2 s( 97.38%)p 0.00( 0.32%)d 0.02( 2.29%) 0.0000 0.0023 0.9692 0.1859 0.0182 0.0492 0.0043 0.0218 0.0000 0.0000 0.1412 0.0000 0.0000 -0.0512 -0.0190 40. (0.00012) RY*( 5) C 2 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7080 0.0000 -0.2315 0.6671 0.0000 0.0000 41. (0.00008) RY*( 6) C 2 s( 1.65%)p 0.75( 1.24%)d58.98( 97.11%) 42. (0.00004) RY*( 7) C 2 s( 76.41%)p 0.00( 0.01%)d 0.31( 23.58%) 43. (0.00003) RY*( 8) C 2 s( 2.89%)p 2.00( 5.79%)d31.62( 91.33%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 2.83%)d34.35( 97.17%) 45. (0.00001) RY*(10) C 2 s( 21.07%)p 0.04( 0.87%)d 3.70( 78.06%) 46. (0.00388) RY*( 1) C 3 s( 0.19%)p99.99( 93.10%)d35.70( 6.72%) -0.0000 -0.0084 0.0416 -0.0091 0.0130 -0.2639 -0.0244 -0.9277 -0.0000 -0.0000 0.0621 -0.0000 -0.0000 0.2513 0.0124 47. (0.00162) RY*( 2) C 3 s( 0.23%)p99.99( 98.61%)d 5.08( 1.16%) 0.0000 0.0025 0.0103 0.0466 0.0375 -0.9572 0.0057 0.2616 -0.0000 -0.0000 0.0845 -0.0000 -0.0000 -0.0628 0.0223 48. (0.00086) RY*( 3) C 3 s( 0.00%)p 1.00( 52.87%)d 0.89( 47.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 0.7268 0.0000 -0.6545 0.2071 0.0000 0.0000 49. (0.00017) RY*( 4) C 3 s( 92.24%)p 0.00( 0.21%)d 0.08( 7.56%) 0.0000 0.0014 0.9571 0.0796 0.0023 0.0143 0.0204 -0.0378 0.0000 0.0000 -0.0857 0.0000 0.0000 -0.2587 0.0360 50. (0.00013) RY*( 5) C 3 s( 0.00%)p 1.00( 39.17%)d 1.55( 60.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.6258 0.0000 0.7559 0.1924 0.0000 0.0000 51. (0.00008) RY*( 6) C 3 s( 5.07%)p 0.56( 2.85%)d18.15( 92.08%) 52. (0.00005) RY*( 7) C 3 s( 6.75%)p 0.65( 4.38%)d13.17( 88.87%) 53. (0.00003) RY*( 8) C 3 s( 50.84%)p 0.02( 0.88%)d 0.95( 48.28%) 54. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 55. (0.00001) RY*(10) C 3 s( 44.72%)p 0.00( 0.08%)d 1.23( 55.20%) 56. (0.00445) RY*( 1) C 4 s( 0.96%)p96.85( 92.96%)d 6.33( 6.08%) 0.0000 0.0260 0.0831 -0.0448 0.0377 -0.3276 0.0576 -0.9042 -0.0000 -0.0000 0.2338 -0.0000 -0.0000 -0.0603 0.0495 57. (0.00337) RY*( 2) C 4 s( 0.12%)p99.99( 84.40%)d99.99( 15.48%) -0.0000 -0.0102 0.0330 -0.0048 0.0187 0.8876 -0.0363 -0.2337 0.0000 0.0000 0.2663 0.0000 0.0000 -0.2881 -0.0295 58. (0.00158) RY*( 3) C 4 s( 0.00%)p 1.00( 3.33%)d29.00( 96.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.1816 0.0000 0.2069 0.9612 0.0000 0.0000 59. (0.00055) RY*( 4) C 4 s( 2.78%)p 3.34( 9.28%)d31.67( 87.94%) 0.0000 0.0040 0.1545 -0.0622 0.0074 -0.1186 0.0096 0.2804 0.0000 0.0000 0.9015 0.0000 0.0000 0.2532 0.0509 60. (0.00034) RY*( 5) C 4 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.8982 0.0000 -0.4326 -0.0769 0.0000 0.0000 61. (0.00023) RY*( 6) C 4 s( 83.04%)p 0.02( 1.84%)d 0.18( 15.12%) 0.0000 0.0074 0.9103 -0.0407 -0.0120 0.1270 0.0361 -0.0294 0.0000 0.0000 -0.2231 0.0000 0.0000 0.2963 0.1166 62. (0.00007) RY*( 7) C 4 s( 57.94%)p 0.06( 3.49%)d 0.67( 38.56%) 63. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 16.03%)d 5.24( 83.97%) 64. (0.00001) RY*( 9) C 4 s( 43.58%)p 0.17( 7.45%)d 1.12( 48.97%) 65. (0.00001) RY*(10) C 4 s( 11.62%)p 0.08( 0.88%)d 7.53( 87.49%) 66. (0.00220) RY*( 1) O 5 s( 0.45%)p99.99( 93.55%)d13.30( 6.00%) -0.0000 -0.0145 0.0405 0.0516 0.0068 0.8877 0.0013 0.3840 0.0000 0.0000 -0.2433 0.0000 0.0000 -0.0265 -0.0073 67. (0.00126) RY*( 2) O 5 s( 90.07%)p 0.01( 0.52%)d 0.10( 9.40%) 0.0000 0.0054 0.9490 0.0086 0.0095 0.0092 -0.0109 -0.0704 0.0000 0.0000 0.0482 0.0000 0.0000 0.3004 0.0387 68. (0.00086) RY*( 3) O 5 s( 0.00%)p 1.00( 94.60%)d 0.06( 5.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9726 0.0000 0.0108 -0.2321 0.0000 0.0000 69. (0.00041) RY*( 4) O 5 s( 3.17%)p27.35( 86.81%)d 3.15( 10.01%) 0.0000 -0.0000 0.1539 0.0898 -0.0041 -0.3628 0.0011 0.8582 0.0000 0.0000 0.1069 0.0000 0.0000 -0.2968 0.0249 70. (0.00029) RY*( 5) O 5 s( 0.00%)p 1.00( 4.35%)d22.00( 95.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.2085 0.0000 -0.4815 0.8513 0.0000 0.0000 71. (0.00004) RY*( 6) O 5 s( 23.83%)p 0.25( 5.90%)d 2.95( 70.27%) 72. (0.00004) RY*( 7) O 5 s( 16.06%)p 0.76( 12.28%)d 4.46( 71.66%) 73. (0.00002) RY*( 8) O 5 s( 0.00%)p 1.00( 1.16%)d85.47( 98.84%) 74. (0.00001) RY*( 9) O 5 s( 65.80%)p 0.01( 0.75%)d 0.51( 33.45%) 75. (0.00001) RY*(10) O 5 s( 0.65%)p 0.51( 0.34%)d99.99( 99.01%) 76. (0.01382) RY*( 1) C 6 s( 9.46%)p 9.22( 87.17%)d 0.36( 3.38%) 0.0000 0.0552 0.2959 -0.0632 0.0307 -0.3368 0.0298 -0.8697 -0.0000 -0.0000 0.1689 -0.0000 -0.0000 -0.0721 -0.0060 77. (0.00980) RY*( 2) C 6 s( 0.42%)p99.99( 76.81%)d53.85( 22.77%) 0.0000 0.0020 0.0108 0.0641 0.0527 -0.7844 -0.0126 0.3872 -0.0000 -0.0000 0.4615 -0.0000 -0.0000 0.0731 0.0965 78. (0.00317) RY*( 3) C 6 s( 0.00%)p 1.00( 4.49%)d21.27( 95.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.2066 0.0000 -0.1779 0.9610 0.0000 0.0000 79. (0.00227) RY*( 4) C 6 s( 13.36%)p 1.10( 14.67%)d 5.39( 71.98%) 0.0000 -0.0007 0.3359 -0.1439 -0.0220 -0.3695 0.0320 0.0928 -0.0000 -0.0000 -0.7302 -0.0000 -0.0000 0.4140 -0.1235 80. (0.00167) RY*( 5) C 6 s( 52.66%)p 0.28( 14.56%)d 0.62( 32.78%) 0.0000 -0.0096 0.7162 0.1166 0.0119 0.3536 0.0303 0.1398 0.0000 0.0000 0.3883 0.0000 0.0000 0.4201 -0.0221 81. (0.00084) RY*( 6) C 6 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0924 0.0000 0.9825 0.1617 0.0000 0.0000 82. (0.00036) RY*( 7) C 6 s( 35.20%)p 0.11( 3.72%)d 1.74( 61.08%) -0.0000 -0.0044 0.4968 0.3243 0.0078 -0.0577 -0.0085 0.1836 -0.0000 -0.0000 -0.2246 -0.0000 -0.0000 -0.7337 0.1487 83. (0.00012) RY*( 8) C 6 s( 77.75%)p 0.04( 2.93%)d 0.25( 19.32%) 0.0000 0.0169 -0.1917 0.8605 0.0015 -0.0313 0.0123 -0.1679 0.0000 0.0000 -0.1351 0.0000 0.0000 0.3093 0.2816 84. (0.00009) RY*( 9) C 6 s( 0.00%)p 1.00( 94.81%)d 0.05( 5.19%) 85. (0.00001) RY*(10) C 6 s( 11.38%)p 0.03( 0.35%)d 7.76( 88.27%) 86. (0.00126) RY*( 1) O 7 s( 1.04%)p94.19( 97.67%)d 1.25( 1.30%) -0.0000 -0.0047 0.0837 0.0578 0.0075 0.9853 0.0068 -0.0762 0.0000 0.0000 0.0313 0.0000 0.0000 -0.1092 -0.0080 87. (0.00095) RY*( 2) O 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.9997 0.0000 -0.0218 0.0024 0.0000 0.0000 88. (0.00047) RY*( 3) O 7 s( 73.49%)p 0.35( 25.42%)d 0.01( 1.09%) 0.0000 0.0049 0.8568 -0.0275 0.0033 -0.0364 -0.0170 0.5026 0.0000 0.0000 0.0216 0.0000 0.0000 -0.0393 0.0941 89. (0.00016) RY*( 4) O 7 s( 24.99%)p 0.06( 1.59%)d 2.94( 73.42%) -0.0000 -0.0164 -0.0146 0.4994 -0.0106 -0.1048 0.0440 0.0538 -0.0000 -0.0000 -0.2220 -0.0000 -0.0000 -0.7675 -0.3095 90. (0.00007) RY*( 5) O 7 s( 27.81%)p 2.38( 66.16%)d 0.22( 6.03%) 91. (0.00004) RY*( 6) O 7 s( 3.70%)p 0.17( 0.63%)d25.84( 95.67%) 92. (0.00002) RY*( 7) O 7 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 93. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 94. (0.00000) RY*( 9) O 7 s( 65.45%)p 0.14( 8.97%)d 0.39( 25.58%) 95. (0.00000) RY*(10) O 7 s( 3.54%)p 0.03( 0.09%)d27.22( 96.37%) 96. (0.00074) RY*( 1) H 8 s(100.00%) -0.0021 1.0000 97. (0.00066) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 98. (0.00072) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 99. (0.00087) RY*( 1) H 11 s(100.00%) -0.0018 1.0000 100. (0.01618) BD*( 1) C 1 - C 2 ( 50.49%) 0.7105* C 1 s( 34.23%)p 1.92( 65.74%)d 0.00( 0.04%) -0.0001 0.5849 -0.0132 0.0008 -0.0137 -0.0286 -0.8099 -0.0185 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0156 -0.0107 ( 49.51%) -0.7036* C 2 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0000 0.5909 -0.0051 0.0017 -0.0131 -0.0325 0.8056 0.0138 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0158 -0.0109 101. (0.18350) BD*( 2) C 1 - C 2 ( 46.78%) 0.6840* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0143 -0.0000 -0.0131 0.0177 -0.0000 -0.0000 ( 53.22%) -0.7295* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0203 -0.0000 -0.0083 -0.0205 -0.0000 -0.0000 102. (0.04130) BD*( 1) C 1 - C 6 ( 48.64%) 0.6974* C 1 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.06%) 0.0001 -0.5757 0.0014 -0.0026 -0.7104 0.0041 -0.4031 -0.0284 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0136 0.0130 ( 51.36%) -0.7167* C 6 s( 41.48%)p 1.41( 58.46%)d 0.00( 0.06%) -0.0001 -0.6437 -0.0205 -0.0048 0.6492 0.0116 0.4032 -0.0192 -0.0000 -0.0000 -0.0232 -0.0000 -0.0000 -0.0074 0.0051 103. (0.00947) BD*( 1) C 1 - H 11 ( 36.71%) 0.6059* C 1 s( 32.59%)p 2.07( 67.36%)d 0.00( 0.05%) -0.0005 0.5708 0.0080 -0.0031 -0.7029 0.0106 0.4236 0.0001 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 0.0082 -0.0120 ( 63.29%) -0.7956* H 11 s(100.00%) 1.0000 0.0018 104. (0.01329) BD*( 1) C 2 - C 3 ( 50.19%) 0.7084* C 2 s( 34.41%)p 1.91( 65.55%)d 0.00( 0.05%) -0.0000 0.5865 -0.0094 0.0006 0.6923 -0.0006 -0.4183 -0.0350 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0101 -0.0121 ( 49.81%) -0.7058* C 3 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 0.5904 -0.0068 0.0007 -0.7052 -0.0304 0.3903 -0.0165 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0068 -0.0124 105. (0.01096) BD*( 1) C 2 - H 10 ( 37.41%) 0.6116* C 2 s( 30.63%)p 2.26( 69.31%)d 0.00( 0.06%) -0.0003 0.5533 0.0113 -0.0020 -0.7203 0.0110 -0.4173 0.0094 -0.0000 -0.0000 0.0181 -0.0000 -0.0000 0.0093 -0.0125 ( 62.59%) -0.7912* H 10 s(100.00%) 1.0000 0.0014 106. (0.01633) BD*( 1) C 3 - C 4 ( 48.91%) 0.6994* C 3 s( 33.69%)p 1.97( 66.27%)d 0.00( 0.04%) 0.0001 -0.5803 0.0088 0.0001 -0.7073 -0.0290 -0.4018 0.0123 -0.0000 -0.0000 -0.0161 -0.0000 -0.0000 -0.0050 0.0112 ( 51.09%) -0.7148* C 4 s( 39.15%)p 1.55( 60.81%)d 0.00( 0.04%) -0.0001 -0.6257 -0.0000 -0.0032 0.6867 0.0018 0.3681 0.0315 -0.0000 -0.0000 -0.0134 -0.0000 -0.0000 -0.0131 0.0087 107. (0.19468) BD*( 2) C 3 - C 4 ( 46.17%) 0.6795* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0220 -0.0000 -0.0117 -0.0161 -0.0000 -0.0000 ( 53.83%) -0.7337* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0251 -0.0000 0.0218 0.0097 -0.0000 -0.0000 108. (0.01042) BD*( 1) C 3 - H 9 ( 37.25%) 0.6103* C 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) -0.0004 0.5604 0.0127 -0.0006 0.0107 0.0013 -0.8277 0.0118 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0188 -0.0127 ( 62.75%) -0.7922* H 9 s(100.00%) 1.0000 0.0013 109. (0.02524) BD*( 1) C 4 - O 5 ( 68.61%) 0.8283* C 4 s( 25.08%)p 2.98( 74.66%)d 0.01( 0.25%) -0.0001 0.5001 -0.0263 -0.0040 -0.0093 0.0419 0.8614 0.0521 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0442 -0.0238 ( 31.39%) -0.5602* O 5 s( 29.49%)p 2.39( 70.44%)d 0.00( 0.07%) -0.0001 0.5430 -0.0071 0.0014 -0.0211 0.0130 -0.8389 0.0005 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0174 -0.0158 110. (0.01092) BD*( 1) C 4 - H 8 ( 37.94%) 0.6160* C 4 s( 35.72%)p 1.80( 64.21%)d 0.00( 0.07%) 0.0003 -0.5976 -0.0121 0.0011 -0.7254 0.0069 0.3395 -0.0232 -0.0000 -0.0000 0.0186 -0.0000 -0.0000 -0.0140 0.0113 ( 62.06%) -0.7878* H 8 s(100.00%) -1.0000 -0.0021 111. (0.12775) BD*( 1) O 5 - C 6 ( 29.82%) 0.5461* O 5 s( 31.02%)p 2.22( 68.91%)d 0.00( 0.07%) 0.0001 -0.5570 -0.0037 0.0012 0.7385 -0.0094 -0.3789 -0.0077 -0.0000 -0.0000 0.0071 -0.0000 -0.0000 -0.0201 0.0146 ( 70.18%) -0.8377* C 6 s( 25.16%)p 2.96( 74.56%)d 0.01( 0.27%) 0.0002 -0.5016 -0.0011 0.0061 -0.7549 -0.0409 0.4168 -0.0193 -0.0000 -0.0000 0.0438 -0.0000 -0.0000 -0.0185 0.0219 112. (0.01518) BD*( 1) C 6 - O 7 ( 64.16%) 0.8010* C 6 s( 33.13%)p 2.02( 66.78%)d 0.00( 0.09%) -0.0002 0.5747 -0.0318 -0.0054 0.0652 0.0166 0.8127 0.0529 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0274 -0.0101 ( 35.84%) -0.5986* O 7 s( 35.15%)p 1.84( 64.54%)d 0.01( 0.31%) 0.0000 0.5927 -0.0147 -0.0007 0.0486 0.0032 -0.8018 -0.0070 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0492 -0.0256 113. (0.34821) BD*( 2) C 6 - O 7 ( 69.21%) 0.8319* C 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 -0.0041 0.0398 0.0000 0.0000 ( 30.79%) -0.5549* O 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0094 0.0000 -0.0006 -0.0511 0.0000 0.0000 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 90.0 270.0 90.0 267.1 2.9 90.0 93.2 3.2 2. BD ( 2) C 1 - C 2 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 30.0 90.0 31.4 1.4 -- -- -- 4. BD ( 1) C 1 - H 11 90.0 150.0 90.0 148.5 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 330.0 90.0 326.8 3.2 90.0 153.1 3.1 7. BD ( 1) C 3 - C 4 90.0 30.0 90.0 27.9 2.1 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - O 5 90.0 90.0 90.0 88.0 2.0 -- -- -- 11. BD ( 1) C 4 - H 8 90.0 330.0 90.0 336.2 6.2 -- -- -- 12. BD ( 1) O 5 - C 6 90.0 150.0 90.0 152.1 2.1 90.0 333.5 3.5 13. BD ( 1) C 6 - O 7 90.0 90.0 90.0 84.6 5.4 90.0 273.7 3.7 14. BD ( 2) C 6 - O 7 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 22. LP ( 1) O 5 -- -- 90.0 30.2 -- -- -- -- 23. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 1) O 7 -- -- 90.0 81.3 -- -- -- -- 25. LP ( 2) O 7 -- -- 90.0 179.2 -- -- -- -- 101. BD*( 2) C 1 - C 2 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 3 - C 4 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 1) O 5 - C 6 90.0 150.0 90.0 152.1 2.1 90.0 333.5 3.5 113. BD*( 2) C 6 - O 7 90.0 90.0 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 / 46. RY*( 1) C 3 1.20 1.87 0.042 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 0.61 1.40 0.026 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 1.24 1.93 0.044 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 1 - C 6 0.91 1.19 0.030 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 1 - H 11 0.94 1.16 0.030 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 2 - C 3 1.72 1.21 0.041 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - H 10 0.85 1.15 0.028 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 3 - H 9 2.16 1.15 0.044 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 6 - O 7 2.65 1.21 0.051 2. BD ( 2) C 1 - C 2 / 48. RY*( 3) C 3 1.18 1.46 0.039 2. BD ( 2) C 1 - C 2 / 81. RY*( 6) C 6 0.58 2.17 0.034 2. BD ( 2) C 1 - C 2 /101. BD*( 2) C 1 - C 2 0.52 0.27 0.011 2. BD ( 2) C 1 - C 2 /107. BD*( 2) C 3 - C 4 16.12 0.25 0.058 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 6 - O 7 29.13 0.26 0.080 3. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 0.93 1.93 0.038 3. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.33 1.40 0.039 3. BD ( 1) C 1 - C 6 / 86. RY*( 1) O 7 0.91 1.92 0.037 3. BD ( 1) C 1 - C 6 /100. BD*( 1) C 1 - C 2 1.68 1.24 0.041 3. BD ( 1) C 1 - C 6 /103. BD*( 1) C 1 - H 11 0.55 1.18 0.023 3. BD ( 1) C 1 - C 6 /105. BD*( 1) C 2 - H 10 2.16 1.17 0.045 3. BD ( 1) C 1 - C 6 /112. BD*( 1) C 6 - O 7 0.65 1.23 0.025 4. BD ( 1) C 1 - H 11 / 36. RY*( 1) C 2 1.04 1.74 0.038 4. BD ( 1) C 1 - H 11 / 76. RY*( 1) C 6 1.12 1.35 0.035 4. BD ( 1) C 1 - H 11 /100. BD*( 1) C 1 - C 2 0.75 1.05 0.025 4. BD ( 1) C 1 - H 11 /102. BD*( 1) C 1 - C 6 0.79 1.03 0.026 4. BD ( 1) C 1 - H 11 /104. BD*( 1) C 2 - C 3 3.33 1.05 0.053 4. BD ( 1) C 1 - H 11 /111. BD*( 1) O 5 - C 6 5.56 0.81 0.061 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.27 1.96 0.045 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 0.94 1.44 0.033 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 1.35 1.42 0.039 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 1 - C 2 1.62 1.23 0.040 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 1 - H 11 1.82 1.17 0.041 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 2 - H 10 0.78 1.16 0.027 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 1.44 1.20 0.037 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - H 9 0.98 1.16 0.030 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 4 - H 8 1.61 1.15 0.038 6. BD ( 1) C 2 - H 10 / 26. RY*( 1) C 1 1.12 1.80 0.040 6. BD ( 1) C 2 - H 10 / 46. RY*( 1) C 3 1.01 1.73 0.037 6. BD ( 1) C 2 - H 10 /100. BD*( 1) C 1 - C 2 0.61 1.07 0.023 6. BD ( 1) C 2 - H 10 /102. BD*( 1) C 1 - C 6 2.97 1.04 0.050 6. BD ( 1) C 2 - H 10 /106. BD*( 1) C 3 - C 4 3.43 1.04 0.053 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.68 1.93 0.032 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.45 1.40 0.040 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) O 5 0.56 1.96 0.030 7. BD ( 1) C 3 - C 4 /104. BD*( 1) C 2 - C 3 1.86 1.23 0.043 7. BD ( 1) C 3 - C 4 /105. BD*( 1) C 2 - H 10 2.06 1.17 0.044 7. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 9 0.82 1.17 0.028 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - H 8 0.69 1.16 0.025 8. BD ( 2) C 3 - C 4 / 38. RY*( 3) C 2 1.26 1.56 0.042 8. BD ( 2) C 3 - C 4 / 68. RY*( 3) O 5 0.68 1.34 0.028 8. BD ( 2) C 3 - C 4 /101. BD*( 2) C 1 - C 2 19.72 0.29 0.068 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 3 - C 4 1.86 0.27 0.020 9. BD ( 1) C 3 - H 9 / 36. RY*( 1) C 2 1.15 1.76 0.040 9. BD ( 1) C 3 - H 9 / 57. RY*( 2) C 4 1.09 1.69 0.039 9. BD ( 1) C 3 - H 9 /100. BD*( 1) C 1 - C 2 3.11 1.07 0.052 9. BD ( 1) C 3 - H 9 /104. BD*( 1) C 2 - C 3 0.63 1.06 0.023 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 3 - C 4 0.61 1.04 0.023 9. BD ( 1) C 3 - H 9 /109. BD*( 1) C 4 - O 5 4.53 0.81 0.054 10. BD ( 1) C 4 - O 5 / 47. RY*( 2) C 3 0.69 1.56 0.029 10. BD ( 1) C 4 - O 5 / 76. RY*( 1) C 6 0.80 1.68 0.033 10. BD ( 1) C 4 - O 5 / 77. RY*( 2) C 6 0.77 2.10 0.036 10. BD ( 1) C 4 - O 5 / 80. RY*( 5) C 6 0.76 2.54 0.039 10. BD ( 1) C 4 - O 5 /108. BD*( 1) C 3 - H 9 1.45 1.31 0.039 10. BD ( 1) C 4 - O 5 /112. BD*( 1) C 6 - O 7 2.47 1.38 0.052 11. BD ( 1) C 4 - H 8 / 46. RY*( 1) C 3 1.11 1.76 0.039 11. BD ( 1) C 4 - H 8 / 66. RY*( 1) O 5 0.82 1.82 0.035 11. BD ( 1) C 4 - H 8 /104. BD*( 1) C 2 - C 3 3.33 1.09 0.054 11. BD ( 1) C 4 - H 8 /111. BD*( 1) O 5 - C 6 2.48 0.85 0.042 12. BD ( 1) O 5 - C 6 / 56. RY*( 1) C 4 0.94 1.58 0.034 12. BD ( 1) O 5 - C 6 / 57. RY*( 2) C 4 1.08 2.01 0.042 12. BD ( 1) O 5 - C 6 /103. BD*( 1) C 1 - H 11 1.15 1.34 0.035 12. BD ( 1) O 5 - C 6 /110. BD*( 1) C 4 - H 8 1.56 1.31 0.040 13. BD ( 1) C 6 - O 7 / 26. RY*( 1) C 1 0.57 2.21 0.032 13. BD ( 1) C 6 - O 7 / 76. RY*( 1) C 6 0.97 1.78 0.037 13. BD ( 1) C 6 - O 7 /100. BD*( 1) C 1 - C 2 1.40 1.48 0.041 13. BD ( 1) C 6 - O 7 /102. BD*( 1) C 1 - C 6 1.08 1.45 0.036 13. BD ( 1) C 6 - O 7 /109. BD*( 1) C 4 - O 5 1.43 1.22 0.037 14. BD ( 2) C 6 - O 7 / 29. RY*( 4) C 1 0.71 1.19 0.026 14. BD ( 2) C 6 - O 7 /101. BD*( 2) C 1 - C 2 7.63 0.34 0.048 14. BD ( 2) C 6 - O 7 /113. BD*( 2) C 6 - O 7 1.26 0.33 0.020 15. CR ( 1) C 1 / 37. RY*( 2) C 2 1.61 10.77 0.117 15. CR ( 1) C 1 / 76. RY*( 1) C 6 1.14 10.90 0.100 15. CR ( 1) C 1 / 77. RY*( 2) C 6 0.97 11.32 0.094 15. CR ( 1) C 1 / 80. RY*( 5) C 6 0.73 11.76 0.082 15. CR ( 1) C 1 / 99. RY*( 1) H 11 0.53 10.65 0.067 15. CR ( 1) C 1 /104. BD*( 1) C 2 - C 3 0.65 10.59 0.074 15. CR ( 1) C 1 /105. BD*( 1) C 2 - H 10 0.59 10.53 0.070 15. CR ( 1) C 1 /111. BD*( 1) O 5 - C 6 0.75 10.35 0.081 15. CR ( 1) C 1 /112. BD*( 1) C 6 - O 7 0.61 10.60 0.072 16. CR ( 1) C 2 / 27. RY*( 2) C 1 1.79 10.83 0.124 16. CR ( 1) C 2 / 47. RY*( 2) C 3 1.72 10.80 0.122 16. CR ( 1) C 2 /102. BD*( 1) C 1 - C 6 0.50 10.59 0.066 16. CR ( 1) C 2 /103. BD*( 1) C 1 - H 11 0.53 10.56 0.067 16. CR ( 1) C 2 /106. BD*( 1) C 3 - C 4 0.59 10.59 0.071 16. CR ( 1) C 2 /108. BD*( 1) C 3 - H 9 0.59 10.55 0.071 17. CR ( 1) C 3 / 37. RY*( 2) C 2 1.58 10.77 0.116 17. CR ( 1) C 3 / 56. RY*( 1) C 4 1.21 10.80 0.102 17. CR ( 1) C 3 / 57. RY*( 2) C 4 0.68 11.23 0.078 17. CR ( 1) C 3 /100. BD*( 1) C 1 - C 2 0.60 10.61 0.071 17. CR ( 1) C 3 /105. BD*( 1) C 2 - H 10 0.57 10.54 0.069 17. CR ( 1) C 3 /110. BD*( 1) C 4 - H 8 0.53 10.53 0.067 18. CR ( 1) C 4 / 46. RY*( 1) C 3 0.70 11.36 0.080 18. CR ( 1) C 4 / 47. RY*( 2) C 3 1.19 10.89 0.102 18. CR ( 1) C 4 / 96. RY*( 1) H 8 0.57 10.72 0.070 18. CR ( 1) C 4 /104. BD*( 1) C 2 - C 3 0.67 10.69 0.076 18. CR ( 1) C 4 /106. BD*( 1) C 3 - C 4 0.93 10.68 0.089 18. CR ( 1) C 4 /108. BD*( 1) C 3 - H 9 0.55 10.63 0.068 18. CR ( 1) C 4 /109. BD*( 1) C 4 - O 5 1.59 10.45 0.116 18. CR ( 1) C 4 /111. BD*( 1) O 5 - C 6 0.76 10.45 0.082 19. CR ( 1) O 5 / 56. RY*( 1) C 4 1.60 19.74 0.159 19. CR ( 1) O 5 / 77. RY*( 2) C 6 2.00 20.27 0.180 20. CR ( 1) C 6 / 26. RY*( 1) C 1 0.51 11.46 0.068 20. CR ( 1) C 6 / 27. RY*( 2) C 1 1.01 10.94 0.094 20. CR ( 1) C 6 /100. BD*( 1) C 1 - C 2 0.66 10.72 0.075 20. CR ( 1) C 6 /102. BD*( 1) C 1 - C 6 1.06 10.70 0.096 20. CR ( 1) C 6 /109. BD*( 1) C 4 - O 5 0.89 10.47 0.087 20. CR ( 1) C 6 /111. BD*( 1) O 5 - C 6 1.24 10.48 0.105 21. CR ( 1) O 7 / 76. RY*( 1) C 6 4.18 19.69 0.257 21. CR ( 1) O 7 / 77. RY*( 2) C 6 0.54 20.11 0.093 21. CR ( 1) O 7 /102. BD*( 1) C 1 - C 6 0.65 19.37 0.101 21. CR ( 1) O 7 /111. BD*( 1) O 5 - C 6 0.72 19.15 0.108 22. LP ( 1) O 5 / 56. RY*( 1) C 4 2.58 1.29 0.052 22. LP ( 1) O 5 / 77. RY*( 2) C 6 2.05 1.82 0.055 22. LP ( 1) O 5 /102. BD*( 1) C 1 - C 6 5.17 1.07 0.067 22. LP ( 1) O 5 /106. BD*( 1) C 3 - C 4 4.38 1.07 0.061 22. LP ( 1) O 5 /110. BD*( 1) C 4 - H 8 0.60 1.02 0.022 22. LP ( 1) O 5 /112. BD*( 1) C 6 - O 7 1.38 1.09 0.035 23. LP ( 2) O 5 / 58. RY*( 3) C 4 1.83 2.17 0.061 23. LP ( 2) O 5 / 78. RY*( 3) C 6 0.84 2.43 0.043 23. LP ( 2) O 5 / 81. RY*( 6) C 6 0.77 2.24 0.040 23. LP ( 2) O 5 /107. BD*( 2) C 3 - C 4 26.65 0.32 0.085 23. LP ( 2) O 5 /113. BD*( 2) C 6 - O 7 34.58 0.33 0.097 24. LP ( 1) O 7 / 76. RY*( 1) C 6 11.70 1.50 0.119 24. LP ( 1) O 7 / 77. RY*( 2) C 6 1.39 1.92 0.046 24. LP ( 1) O 7 /102. BD*( 1) C 1 - C 6 2.83 1.18 0.052 24. LP ( 1) O 7 /111. BD*( 1) O 5 - C 6 1.19 0.96 0.031 25. LP ( 2) O 7 / 77. RY*( 2) C 6 1.97 1.47 0.050 25. LP ( 2) O 7 / 79. RY*( 4) C 6 1.02 2.43 0.046 25. LP ( 2) O 7 /100. BD*( 1) C 1 - C 2 0.67 0.75 0.021 25. LP ( 2) O 7 /102. BD*( 1) C 1 - C 6 10.81 0.73 0.082 25. LP ( 2) O 7 /111. BD*( 1) O 5 - C 6 34.68 0.51 0.119 101. BD*( 2) C 1 - C 2 / 40. RY*( 5) C 2 0.76 1.23 0.090 107. BD*( 2) C 3 - C 4 / 50. RY*( 5) C 3 0.70 1.38 0.089 107. BD*( 2) C 3 - C 4 / 60. RY*( 5) C 4 1.17 0.79 0.087 107. BD*( 2) C 3 - C 4 /101. BD*( 2) C 1 - C 2 65.24 0.02 0.072 111. BD*( 1) O 5 - C 6 / 67. RY*( 2) O 5 0.55 1.58 0.103 111. BD*( 1) O 5 - C 6 / 72. RY*( 7) O 5 0.52 2.15 0.118 111. BD*( 1) O 5 - C 6 / 77. RY*( 2) C 6 1.65 0.97 0.136 111. BD*( 1) O 5 - C 6 / 79. RY*( 4) C 6 0.72 1.92 0.130 111. BD*( 1) O 5 - C 6 /100. BD*( 1) C 1 - C 2 1.37 0.25 0.061 111. BD*( 1) O 5 - C 6 /102. BD*( 1) C 1 - C 6 1.10 0.22 0.048 111. BD*( 1) O 5 - C 6 /103. BD*( 1) C 1 - H 11 1.41 0.20 0.057 111. BD*( 1) O 5 - C 6 /106. BD*( 1) C 3 - C 4 0.65 0.22 0.040 111. BD*( 1) O 5 - C 6 /110. BD*( 1) C 4 - H 8 0.63 0.17 0.035 111. BD*( 1) O 5 - C 6 /112. BD*( 1) C 6 - O 7 0.77 0.24 0.046 113. BD*( 2) C 6 - O 7 / 29. RY*( 4) C 1 0.58 0.85 0.047 113. BD*( 2) C 6 - O 7 / 78. RY*( 3) C 6 1.62 2.10 0.124 113. BD*( 2) C 6 - O 7 / 84. RY*( 9) C 6 1.44 0.69 0.068 113. BD*( 2) C 6 - O 7 / 87. RY*( 2) O 7 1.20 1.03 0.075 113. BD*( 2) C 6 - O 7 /101. BD*( 2) C 1 - C 2 196.57 0.01 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H4O2) 1. BD ( 1) C 1 - C 2 1.98373 -0.70183 112(v),108(v),104(g),77(v) 46(v),103(g),102(g),105(g) 47(v) 2. BD ( 2) C 1 - C 2 1.76096 -0.27330 113(v),107(v),48(v),81(v) 3. BD ( 1) C 1 - C 6 1.98886 -0.72363 105(v),100(g),37(v),36(v) 86(v),112(g),103(g) 4. BD ( 1) C 1 - H 11 1.97785 -0.54136 111(v),104(v),76(v),36(v) 102(g),100(g) 5. BD ( 1) C 2 - C 3 1.98456 -0.71416 103(v),100(g),110(v),106(g) 56(v),26(v),108(g),27(v) 105(g) 6. BD ( 1) C 2 - H 10 1.98484 -0.55476 106(v),102(v),26(v),46(v) 100(g) 7. BD ( 1) C 3 - C 4 1.99056 -0.72291 105(v),104(g),37(v),108(g) 110(g),36(v),66(v) 8. BD ( 2) C 3 - C 4 1.81504 -0.29106 101(v),107(g),38(v),68(v) 9. BD ( 1) C 3 - H 9 1.97920 -0.55458 109(v),100(v),36(v),57(v) 104(g),106(g) 10. BD ( 1) C 4 - O 5 1.98990 -0.86835 112(v),108(v),76(v),77(v) 80(v),47(v) 11. BD ( 1) C 4 - H 8 1.98726 -0.58620 104(v),111(v),46(v),66(v) 12. BD ( 1) O 5 - C 6 1.99096 -0.87452 110(v),103(v),57(v),56(v) 13. BD ( 1) C 6 - O 7 1.99415 -0.96291 109(v),100(v),102(g),76(g) 26(v) 14. BD ( 2) C 6 - O 7 1.97405 -0.34304 101(v),113(g),29(v) 15. CR ( 1) C 1 1.99902 -10.08715 37(v),76(v),77(v),111(v) 80(v),104(v),112(v),105(v) 99(v) 16. CR ( 1) C 2 1.99917 -10.10245 27(v),47(v),108(v),106(v) 103(v),102(v) 17. CR ( 1) C 3 1.99915 -10.09572 37(v),56(v),57(v),100(v) 105(v),110(v) 18. CR ( 1) C 4 1.99904 -10.18931 109(g),47(v),106(g),111(v) 46(v),104(v),96(v),108(v) 19. CR ( 1) O 5 1.99974 -19.04016 77(v),56(v) 20. CR ( 1) C 6 1.99908 -10.21063 111(g),102(g),27(v),109(v) 100(v),26(v) 21. CR ( 1) O 7 1.99983 -18.88057 76(v),111(v),102(v),77(v) 22. LP ( 1) O 5 1.96598 -0.58441 102(v),106(v),56(v),77(v) 112(v),110(v) 23. LP ( 2) O 5 1.71218 -0.34010 113(v),107(v),58(v),78(v) 81(v) 24. LP ( 1) O 7 1.98116 -0.69133 76(v),102(v),77(v),111(v) 25. LP ( 2) O 7 1.84160 -0.24040 111(v),102(v),77(v),79(v) 100(r) 26. RY*( 1) C 1 0.00372 1.24803 27. RY*( 2) C 1 0.00273 0.72538 28. RY*( 3) C 1 0.00086 1.28930 29. RY*( 4) C 1 0.00067 0.84369 30. RY*( 5) C 1 0.00025 1.67171 31. RY*( 6) C 1 0.00006 2.31451 32. RY*( 7) C 1 0.00003 3.32991 33. RY*( 8) C 1 0.00004 2.12505 34. RY*( 9) C 1 0.00001 1.76447 35. RY*( 10) C 1 0.00001 2.92492 36. RY*( 1) C 2 0.00517 1.20324 37. RY*( 2) C 2 0.00277 0.67798 38. RY*( 3) C 2 0.00117 1.26974 39. RY*( 4) C 2 0.00023 0.98724 40. RY*( 5) C 2 0.00012 1.22738 41. RY*( 6) C 2 0.00008 2.28007 42. RY*( 7) C 2 0.00004 3.75699 43. RY*( 8) C 2 0.00003 2.24771 44. RY*( 9) C 2 0.00001 1.72898 45. RY*( 10) C 2 0.00001 2.51647 46. RY*( 1) C 3 0.00388 1.17028 47. RY*( 2) C 3 0.00162 0.69655 48. RY*( 3) C 3 0.00086 1.18460 49. RY*( 4) C 3 0.00017 1.07233 50. RY*( 5) C 3 0.00013 1.36506 51. RY*( 6) C 3 0.00008 2.21240 52. RY*( 7) C 3 0.00005 2.15148 53. RY*( 8) C 3 0.00003 3.29572 54. RY*( 9) C 3 0.00000 1.68468 55. RY*( 10) C 3 0.00001 3.02573 56. RY*( 1) C 4 0.00445 0.70145 57. RY*( 2) C 4 0.00337 1.13759 58. RY*( 3) C 4 0.00158 1.83235 59. RY*( 4) C 4 0.00055 2.09817 60. RY*( 5) C 4 0.00034 0.76660 61. RY*( 6) C 4 0.00023 1.12682 62. RY*( 7) C 4 0.00007 3.34315 63. RY*( 8) C 4 0.00001 1.57375 64. RY*( 9) C 4 0.00001 2.39687 65. RY*( 10) C 4 0.00001 2.32356 66. RY*( 1) O 5 0.00220 1.23669 67. RY*( 2) O 5 0.00126 1.84445 68. RY*( 3) O 5 0.00086 1.04713 69. RY*( 4) O 5 0.00041 1.66334 70. RY*( 5) O 5 0.00029 1.88880 71. RY*( 6) O 5 0.00004 2.61949 72. RY*( 7) O 5 0.00004 2.41477 73. RY*( 8) O 5 0.00002 1.83075 74. RY*( 9) O 5 0.00001 3.35324 75. RY*( 10) O 5 0.00001 2.22723 76. RY*( 1) C 6 0.01382 0.81238 77. RY*( 2) C 6 0.00980 1.23303 78. RY*( 3) C 6 0.00317 2.08509 79. RY*( 4) C 6 0.00227 2.18484 80. RY*( 5) C 6 0.00167 1.67640 81. RY*( 6) C 6 0.00084 1.90105 82. RY*( 7) C 6 0.00036 1.85387 83. RY*( 8) C 6 0.00012 3.58230 84. RY*( 9) C 6 0.00009 0.68291 85. RY*( 10) C 6 0.00001 2.33624 86. RY*( 1) O 7 0.00126 1.19282 87. RY*( 2) O 7 0.00095 1.02279 88. RY*( 3) O 7 0.00047 2.14418 89. RY*( 4) O 7 0.00016 2.59580 90. RY*( 5) O 7 0.00007 1.10283 91. RY*( 6) O 7 0.00004 2.14647 92. RY*( 7) O 7 0.00002 1.84308 93. RY*( 8) O 7 0.00000 1.86674 94. RY*( 9) O 7 0.00000 3.15306 95. RY*( 10) O 7 0.00000 1.93852 96. RY*( 1) H 8 0.00074 0.52846 97. RY*( 1) H 9 0.00066 0.53966 98. RY*( 1) H 10 0.00072 0.53779 99. RY*( 1) H 11 0.00087 0.56317 100. BD*( 1) C 1 - C 2 0.01618 0.51348 101. BD*( 2) C 1 - C 2 0.18350 0.00005 113(v),107(v),40(g) 102. BD*( 1) C 1 - C 6 0.04130 0.48932 103. BD*( 1) C 1 - H 11 0.00947 0.46049 104. BD*( 1) C 2 - C 3 0.01329 0.50527 105. BD*( 1) C 2 - H 10 0.01096 0.44735 106. BD*( 1) C 3 - C 4 0.01633 0.48808 107. BD*( 2) C 3 - C 4 0.19468 -0.01871 101(v),60(g),50(g) 108. BD*( 1) C 3 - H 9 0.01042 0.44390 109. BD*( 1) C 4 - O 5 0.02524 0.25772 110. BD*( 1) C 4 - H 8 0.01092 0.43527 111. BD*( 1) O 5 - C 6 0.12775 0.26492 109(g),77(g),103(v),100(v) 102(g),79(g),112(g),110(v) 106(v),67(g),72(g) 112. BD*( 1) C 6 - O 7 0.01518 0.50974 113. BD*( 2) C 6 - O 7 0.34821 -0.01050 101(v),78(g),84(g),87(g) 107(r),29(v) ------------------------------- Total Lewis 48.89789 ( 97.7958%) Valence non-Lewis 1.02341 ( 2.0468%) Rydberg non-Lewis 0.07870 ( 0.1574%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C5H4O2\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C5H4O2\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.,0\ O,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.,0\O,6,1.275,1,120.,2,1 80.,0\H,4,1.09,3,120.,2,180.,0\H,3,1.09,2,120.,1,180.,0\H,2,1.09,1,120 .,6,-180.,0\H,1,1.09,2,120.,3,180.,0\\Version=ES64L-G16RevB.01\State=1 -A'\HF=-343.3419692\RMSD=9.144e-09\Dipole=-0.3282821,0.,2.0732848\Quad rupole=4.0291641,-1.0743889,-2.9547753,0.,1.8386683,0.\PG=CS [SG(C5H4O 2)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:43:05 2019.