Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359534/Gau-25711.inp" -scrdir="/scratch/webmo-13362/359534/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25712. 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 7-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) 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=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------------- Methyl acetate (C3H6O2) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.5045 B2 1.35811 B3 1.44142 B4 1.08825 B5 1.091 B6 1.091 B7 1.21937 B8 1.09244 B9 1.09244 B10 1.08911 A1 110.50008 A2 114.03699 A3 105.0803 A4 110.4468 A5 110.4468 A6 126.06083 A7 109.82064 A8 109.82064 A9 109.22159 D1 180. D2 180. D3 -60.43553 D4 60.43553 D5 180. D6 -59.13695 D7 59.13695 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 1.504504 3 8 0 1.272100 0.000000 1.980124 4 6 0 1.361023 0.000000 3.418798 5 1 0 2.427266 0.000000 3.636569 6 1 0 0.881106 0.889170 3.830318 7 1 0 0.881106 -0.889170 3.830318 8 8 0 -0.985730 0.000000 2.222279 9 1 0 0.527210 0.882194 -0.370422 10 1 0 0.527210 -0.882194 -0.370422 11 1 0 -1.028397 0.000000 -0.358560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504504 0.000000 3 O 2.353536 1.358106 0.000000 4 C 3.679750 2.348809 1.441419 0.000000 5 H 4.372214 3.230684 2.019460 1.088255 0.000000 6 H 4.029678 2.641284 2.089668 1.091005 1.794094 7 H 4.029678 2.641284 2.089668 1.091005 1.794094 8 O 2.431087 1.219370 2.270778 2.634180 3.694422 9 H 1.092442 2.138121 2.618815 3.978906 4.521554 10 H 1.092442 2.138121 2.618815 3.978906 4.521554 11 H 1.089112 2.128053 3.280508 4.469649 5.282297 6 7 8 9 10 6 H 0.000000 7 H 1.778340 0.000000 8 O 2.619444 2.619444 0.000000 9 H 4.215626 4.572656 3.128793 0.000000 10 H 4.572656 4.215626 3.128793 1.764388 0.000000 11 H 4.688659 4.688659 2.581192 1.788385 1.788385 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119375 1.498272 0.000000 2 6 0 0.000000 0.493020 0.000000 3 8 0 0.496099 -0.771234 0.000000 4 6 0 -0.514883 -1.798661 0.000000 5 1 0 0.035515 -2.737469 0.000000 6 1 0 -1.141722 -1.716557 0.889170 7 1 0 -1.141722 -1.716557 -0.889170 8 8 0 -1.192663 0.746829 0.000000 9 1 0 1.747236 1.353521 0.882194 10 1 0 1.747236 1.353521 -0.882194 11 1 0 0.699015 2.502992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0730121 4.1807919 3.0679589 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0443909066 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.92D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 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. 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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. SCF Done: E(RHF) = -266.832875012 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully in-core method, ICMem= 21915039. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2929934280D-01 E2= -0.9596595177D-01 alpha-beta T2 = 0.1673677691D+00 E2= -0.5484302188D+00 beta-beta T2 = 0.2929934280D-01 E2= -0.9596595177D-01 ANorm= 0.1107233695D+01 E2 = -0.7403621223D+00 EUMP2 = -0.26757323713411D+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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.60896 -20.55228 -11.38569 -11.28594 -11.24204 Alpha occ. eigenvalues -- -1.45131 -1.34953 -1.03297 -0.94511 -0.77400 Alpha occ. eigenvalues -- -0.68920 -0.67075 -0.66967 -0.59292 -0.58762 Alpha occ. eigenvalues -- -0.55606 -0.52681 -0.51844 -0.45685 -0.44443 Alpha virt. eigenvalues -- 0.18272 0.24672 0.26315 0.29192 0.31055 Alpha virt. eigenvalues -- 0.31163 0.33197 0.34404 0.40532 0.49279 Alpha virt. eigenvalues -- 0.52933 0.72838 0.72871 0.75617 0.77748 Alpha virt. eigenvalues -- 0.80448 0.81392 0.85854 0.90777 0.95149 Alpha virt. eigenvalues -- 1.03442 1.10561 1.11524 1.11668 1.12568 Alpha virt. eigenvalues -- 1.17998 1.18876 1.20217 1.22031 1.27826 Alpha virt. eigenvalues -- 1.35588 1.36486 1.37582 1.49280 1.63810 Alpha virt. eigenvalues -- 1.65733 1.71654 1.79349 1.79536 1.92623 Alpha virt. eigenvalues -- 1.99210 2.05909 2.09938 2.12598 2.19663 Alpha virt. eigenvalues -- 2.27997 2.33302 2.35600 2.42118 2.44664 Alpha virt. eigenvalues -- 2.51780 2.54472 2.64934 2.65898 2.70795 Alpha virt. eigenvalues -- 2.78449 2.94068 3.00915 3.06895 3.29394 Alpha virt. eigenvalues -- 3.36350 3.47353 4.38249 4.46959 4.57170 Alpha virt. eigenvalues -- 4.68088 4.86749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.60896 -20.55228 -11.38569 -11.28594 -11.24204 1 1 C 1S 0.00000 0.00000 0.00210 0.00004 0.99571 2 2S 0.00007 0.00000 0.00007 -0.00005 0.02884 3 2PX 0.00001 0.00001 0.00010 -0.00002 -0.00015 4 2PY -0.00002 -0.00003 0.00009 -0.00009 -0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00016 -0.00007 0.00390 0.00150 -0.01600 7 3PX -0.00008 0.00004 -0.00147 -0.00067 0.00091 8 3PY 0.00020 0.00010 -0.00156 -0.00012 0.00091 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00005 -0.00035 0.00002 -0.00192 11 4YY -0.00006 0.00006 -0.00034 -0.00001 -0.00185 12 4ZZ -0.00001 -0.00001 -0.00011 -0.00002 -0.00187 13 4XY -0.00004 0.00002 -0.00021 -0.00001 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.99590 0.00006 -0.00245 17 2S 0.00037 0.00049 0.02588 -0.00024 0.00005 18 2PX 0.00011 0.00006 -0.00016 0.00009 0.00002 19 2PY -0.00031 0.00000 -0.00098 0.00006 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00004 -0.00035 -0.00606 0.00028 0.00359 22 3PX -0.00039 0.00044 -0.00360 -0.00157 0.00153 23 3PY -0.00005 -0.00003 -0.00196 -0.00167 0.00241 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00078 -0.00060 0.00009 -0.00051 26 4YY -0.00005 -0.00010 -0.00106 0.00022 -0.00044 27 4ZZ -0.00005 -0.00003 -0.00226 -0.00005 -0.00013 28 4XY 0.00004 0.00019 -0.00031 0.00001 -0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99465 0.00029 -0.00008 -0.00012 -0.00004 32 2S 0.02122 -0.00004 0.00071 0.00030 -0.00029 33 2PX -0.00119 0.00003 -0.00018 -0.00021 -0.00005 34 2PY 0.00031 -0.00002 0.00011 -0.00013 -0.00011 35 2PZ 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0.69911 18 2PX 0.74969 19 2PY 0.63536 20 2PZ 0.39641 21 3S 0.28357 22 3PX 0.03706 23 3PY 0.05700 24 3PZ 0.23466 25 4XX 0.04411 26 4YY 0.02513 27 4ZZ -0.02526 28 4XY 0.05463 29 4XZ 0.02493 30 4YZ 0.01354 31 3 O 1S 1.99540 32 2S 0.89563 33 2PX 0.99066 34 2PY 0.81296 35 2PZ 1.08477 36 3S 0.93105 37 3PX 0.64644 38 3PY 0.45508 39 3PZ 0.74891 40 4XX 0.00844 41 4YY 0.02689 42 4ZZ 0.00069 43 4XY 0.01367 44 4XZ 0.00310 45 4YZ 0.00357 46 4 C 1S 1.99660 47 2S 0.64145 48 2PX 0.63840 49 2PY 0.60092 50 2PZ 0.73828 51 3S 0.59068 52 3PX 0.24506 53 3PY 0.25297 54 3PZ 0.37534 55 4XX 0.01367 56 4YY 0.01955 57 4ZZ 0.02339 58 4XY 0.02261 59 4XZ 0.02061 60 4YZ 0.00345 61 5 H 1S 0.53148 62 2S 0.28557 63 6 H 1S 0.52875 64 2S 0.28560 65 7 H 1S 0.52875 66 2S 0.28560 67 8 O 1S 1.99559 68 2S 0.90484 69 2PX 0.90359 70 2PY 1.10549 71 2PZ 0.82577 72 3S 0.97783 73 3PX 0.46438 74 3PY 0.72171 75 3PZ 0.64413 76 4XX 0.01537 77 4YY 0.00242 78 4ZZ -0.00050 79 4XY 0.00745 80 4XZ 0.01248 81 4YZ 0.00065 82 9 H 1S 0.51533 83 2S 0.28079 84 10 H 1S 0.51533 85 2S 0.28079 86 11 H 1S 0.51863 87 2S 0.27331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204417 0.373828 -0.096061 0.005045 -0.000017 -0.000052 2 C 0.373828 4.146680 0.259168 -0.029031 0.004058 -0.004831 3 O -0.096061 0.259168 8.450356 0.168605 -0.032100 -0.031156 4 C 0.005045 -0.029031 0.168605 4.856076 0.393520 0.393884 5 H -0.000017 0.004058 -0.032100 0.393520 0.507362 -0.028157 6 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 0.515071 7 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 -0.033390 8 O -0.061776 0.576323 -0.078093 0.001443 0.000555 0.002983 9 H 0.376791 -0.028800 0.002280 -0.000158 -0.000010 -0.000008 10 H 0.376791 -0.028800 0.002280 -0.000158 -0.000010 0.000005 11 H 0.382909 -0.036939 0.003134 -0.000138 0.000001 0.000006 7 8 9 10 11 1 C -0.000052 -0.061776 0.376791 0.376791 0.382909 2 C -0.004831 0.576323 -0.028800 -0.028800 -0.036939 3 O -0.031156 -0.078093 0.002280 0.002280 0.003134 4 C 0.393884 0.001443 -0.000158 -0.000158 -0.000138 5 H -0.028157 0.000555 -0.000010 -0.000010 0.000001 6 H -0.033390 0.002983 -0.000008 0.000005 0.000006 7 H 0.515071 0.002983 0.000005 -0.000008 0.000006 8 O 0.002983 8.131709 0.000982 0.000982 0.003096 9 H 0.000005 0.000982 0.485890 -0.021737 -0.019118 10 H -0.000008 0.000982 -0.021737 0.485890 -0.019118 11 H 0.000006 0.003096 -0.019118 -0.019118 0.478105 Mulliken charges: 1 1 C -0.561823 2 C 0.773174 3 O -0.617257 4 C -0.182972 5 H 0.182954 6 H 0.185645 7 H 0.185645 8 O -0.581189 9 H 0.203883 10 H 0.203883 11 H 0.208057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053999 2 C 0.773174 3 O -0.617257 4 C 0.371272 8 O -0.581189 Electronic spatial extent (au): = 428.8335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7318 Y= -0.9123 Z= 0.0000 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0678 YY= -26.2755 ZZ= -29.1000 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5867 YY= 3.2056 ZZ= 0.3811 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9381 YYY= -7.2093 ZZZ= 0.0000 XYY= 0.0210 XXY= -2.3133 XXZ= 0.0000 XZZ= -0.4802 YZZ= -0.1603 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.9109 YYYY= -311.2290 ZZZZ= -38.2163 XXXY= -34.6045 XXXZ= 0.0000 YYYX= -37.8360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.3619 XXZZ= -31.3853 YYZZ= -63.7663 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2884 N-N= 1.810443909066D+02 E-N=-9.891352677151D+02 KE= 2.660618853819D+02 Symmetry A' KE= 2.539678205476D+02 Symmetry A" KE= 1.209406483436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.608963 29.145711 2 O -20.552275 29.148905 3 O -11.385689 16.013809 4 O -11.285939 16.007130 5 O -11.242045 16.001399 6 O -1.451306 2.445545 7 O -1.349528 2.760756 8 O -1.032968 1.464049 9 O -0.945115 1.508220 10 O -0.774001 1.983256 11 O -0.689197 1.607766 12 O -0.670746 1.403627 13 O -0.669667 1.960413 14 O -0.592921 1.026649 15 O -0.587619 1.382129 16 O -0.556063 1.331675 17 O -0.526808 1.907963 18 O -0.518443 1.486991 19 O -0.456851 2.129765 20 O -0.444431 2.315184 21 V 0.182716 1.698661 22 V 0.246715 0.913564 23 V 0.263148 0.945365 24 V 0.291923 1.116298 25 V 0.310553 0.850819 26 V 0.311633 0.814835 27 V 0.331966 1.381791 28 V 0.344044 1.042397 29 V 0.405322 1.545019 30 V 0.492792 1.876076 31 V 0.529325 1.880003 32 V 0.728376 1.828156 33 V 0.728709 2.105275 34 V 0.756169 1.700451 35 V 0.777479 2.180760 36 V 0.804476 2.620155 37 V 0.813920 1.828737 38 V 0.858539 1.949189 39 V 0.907773 2.843852 40 V 0.951485 2.888829 41 V 1.034423 2.358970 42 V 1.105614 2.570516 43 V 1.115241 2.743648 44 V 1.116679 2.683183 45 V 1.125680 2.659237 46 V 1.179982 2.799918 47 V 1.188757 2.654814 48 V 1.202167 2.735318 49 V 1.220306 2.721194 50 V 1.278261 3.623346 51 V 1.355884 2.718042 52 V 1.364858 2.961816 53 V 1.375817 3.542209 54 V 1.492797 2.819072 55 V 1.638098 2.555133 56 V 1.657327 2.598476 57 V 1.716541 2.819017 58 V 1.793486 2.696480 59 V 1.795358 3.116684 60 V 1.926228 2.874614 61 V 1.992105 3.027141 62 V 2.059087 3.038282 63 V 2.099379 2.850581 64 V 2.125976 3.433515 65 V 2.196631 3.172281 66 V 2.279975 3.247782 67 V 2.333020 3.477987 68 V 2.356001 3.926402 69 V 2.421184 3.415863 70 V 2.446643 3.734771 71 V 2.517801 3.528987 72 V 2.544717 3.678980 73 V 2.649338 3.765854 74 V 2.658983 3.655106 75 V 2.707955 4.019662 76 V 2.784494 3.746206 77 V 2.940682 4.354650 78 V 3.009148 3.935646 79 V 3.068950 4.850962 80 V 3.293940 4.756515 81 V 3.363504 5.173432 82 V 3.473531 4.903875 83 V 4.382492 10.575986 84 V 4.469593 10.693470 85 V 4.571705 10.687733 86 V 4.680882 10.319679 87 V 4.867488 10.349120 Total kinetic energy from orbitals= 2.660618853819D+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: Methyl acetate (C3H6O2) Storage needed: 23168 in NPA, 30673 in NBO ( 33553717 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -11.10387 2 C 1 S Val( 2S) 1.13174 -0.32916 3 C 1 S Ryd( 3S) 0.00045 1.50589 4 C 1 S Ryd( 4S) 0.00001 4.64748 5 C 1 px Val( 2p) 1.16895 -0.09465 6 C 1 px Ryd( 3p) 0.00161 0.79167 7 C 1 py Val( 2p) 1.18139 -0.09469 8 C 1 py Ryd( 3p) 0.00194 0.82014 9 C 1 pz Val( 2p) 1.25053 -0.10598 10 C 1 pz Ryd( 3p) 0.00041 0.81953 11 C 1 dxy Ryd( 3d) 0.00190 2.52927 12 C 1 dxz Ryd( 3d) 0.00160 2.47803 13 C 1 dyz Ryd( 3d) 0.00032 2.06374 14 C 1 dx2y2 Ryd( 3d) 0.00064 2.42380 15 C 1 dz2 Ryd( 3d) 0.00139 2.44293 16 C 2 S Cor( 1S) 1.99947 -11.26258 17 C 2 S Val( 2S) 0.78351 -0.12409 18 C 2 S Ryd( 3S) 0.00434 1.45191 19 C 2 S Ryd( 4S) 0.00036 3.73362 20 C 2 px Val( 2p) 0.79266 0.08747 21 C 2 px Ryd( 3p) 0.02112 1.00586 22 C 2 py Val( 2p) 0.74700 0.07520 23 C 2 py Ryd( 3p) 0.00755 0.96458 24 C 2 pz Val( 2p) 0.64115 -0.00530 25 C 2 pz Ryd( 3p) 0.00233 0.78539 26 C 2 dxy Ryd( 3d) 0.00465 3.00787 27 C 2 dxz Ryd( 3d) 0.00261 2.53106 28 C 2 dyz Ryd( 3d) 0.00190 2.22542 29 C 2 dx2y2 Ryd( 3d) 0.00350 2.78577 30 C 2 dz2 Ryd( 3d) 0.00080 2.64862 31 O 3 S Cor( 1S) 1.99974 -20.38991 32 O 3 S Val( 2S) 1.62814 -1.13392 33 O 3 S Ryd( 3S) 0.00150 1.84614 34 O 3 S Ryd( 4S) 0.00008 4.20820 35 O 3 px Val( 2p) 1.73715 -0.47518 36 O 3 px Ryd( 3p) 0.00176 1.50117 37 O 3 py Val( 2p) 1.42280 -0.37990 38 O 3 py Ryd( 3p) 0.00100 1.61218 39 O 3 pz Val( 2p) 1.85424 -0.48842 40 O 3 pz Ryd( 3p) 0.00226 1.33156 41 O 3 dxy Ryd( 3d) 0.00224 2.93643 42 O 3 dxz Ryd( 3d) 0.00164 2.18411 43 O 3 dyz Ryd( 3d) 0.00061 2.28674 44 O 3 dx2y2 Ryd( 3d) 0.00147 2.63333 45 O 3 dz2 Ryd( 3d) 0.00108 2.59331 46 C 4 S Cor( 1S) 1.99944 -11.17022 47 C 4 S Val( 2S) 1.10096 -0.30223 48 C 4 S Ryd( 3S) 0.00151 1.35313 49 C 4 S Ryd( 4S) 0.00003 4.59946 50 C 4 px Val( 2p) 0.97415 -0.02591 51 C 4 px Ryd( 3p) 0.00349 0.77421 52 C 4 py Val( 2p) 0.93029 -0.02381 53 C 4 py Ryd( 3p) 0.00353 0.89492 54 C 4 pz Val( 2p) 1.21988 -0.08602 55 C 4 pz Ryd( 3p) 0.00036 0.78755 56 C 4 dxy Ryd( 3d) 0.00306 2.53047 57 C 4 dxz Ryd( 3d) 0.00261 2.49549 58 C 4 dyz Ryd( 3d) 0.00049 2.05973 59 C 4 dx2y2 Ryd( 3d) 0.00113 2.27368 60 C 4 dz2 Ryd( 3d) 0.00195 2.41745 61 H 5 S Val( 1S) 0.79319 0.15734 62 H 5 S Ryd( 2S) 0.00046 0.76209 63 H 6 S Val( 1S) 0.79320 0.15390 64 H 6 S Ryd( 2S) 0.00102 0.79872 65 H 7 S Val( 1S) 0.79320 0.15390 66 H 7 S Ryd( 2S) 0.00102 0.79872 67 O 8 S Cor( 1S) 1.99977 -20.27729 68 O 8 S Val( 2S) 1.70292 -1.14042 69 O 8 S Ryd( 3S) 0.00034 2.18462 70 O 8 S Ryd( 4S) 0.00011 3.67275 71 O 8 px Val( 2p) 1.61312 -0.41830 72 O 8 px Ryd( 3p) 0.00036 1.71784 73 O 8 py Val( 2p) 1.87000 -0.42764 74 O 8 py Ryd( 3p) 0.00205 1.47948 75 O 8 pz Val( 2p) 1.49418 -0.31073 76 O 8 pz Ryd( 3p) 0.00045 1.32041 77 O 8 dxy Ryd( 3d) 0.00592 2.37903 78 O 8 dxz Ryd( 3d) 0.00701 2.16683 79 O 8 dyz Ryd( 3d) 0.00035 2.11217 80 O 8 dx2y2 Ryd( 3d) 0.00653 2.60051 81 O 8 dz2 Ryd( 3d) 0.00192 2.33939 82 H 9 S Val( 1S) 0.75197 0.15812 83 H 9 S Ryd( 2S) 0.00063 0.80371 84 H 10 S Val( 1S) 0.75197 0.15812 85 H 10 S Ryd( 2S) 0.00063 0.80371 86 H 11 S Val( 1S) 0.75328 0.17517 87 H 11 S Ryd( 2S) 0.00068 0.80435 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.74223 1.99934 4.73262 0.01027 6.74223 C 2 0.98705 1.99947 2.96432 0.04916 5.01295 O 3 -0.65572 1.99974 6.64233 0.01364 8.65572 C 4 -0.24286 1.99944 4.22527 0.01815 6.24286 H 5 0.20636 0.00000 0.79319 0.00046 0.79364 H 6 0.20578 0.00000 0.79320 0.00102 0.79422 H 7 0.20578 0.00000 0.79320 0.00102 0.79422 O 8 -0.70502 1.99977 6.68022 0.02504 8.70502 H 9 0.24740 0.00000 0.75197 0.00063 0.75260 H 10 0.24740 0.00000 0.75197 0.00063 0.75260 H 11 0.24605 0.00000 0.75328 0.00068 0.75395 ======================================================================= * Total * 0.00000 9.99775 29.88156 0.12068 40.00000 Natural Population -------------------------------------------------------- Core 9.99775 ( 99.9775% of 10) Valence 29.88156 ( 99.6052% of 30) Natural Minimal Basis 39.87932 ( 99.6983% of 40) Natural Rydberg Basis 0.12068 ( 0.3017% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.60)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.18)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.63)2p( 5.01)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.10)2p( 3.12)3p( 0.01)3d( 0.01) H 5 1S( 0.79) H 6 1S( 0.79) H 7 1S( 0.79) O 8 [core]2S( 1.70)2p( 4.98)3d( 0.02) H 9 1S( 0.75) H 10 1S( 0.75) H 11 1S( 0.75) 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 39.32092 0.67908 5 12 0 3 3 2 0.11 2(2) 1.90 38.95589 1.04411 5 12 0 3 3 2 0.11 3(3) 1.90 39.20296 0.79704 5 11 0 4 2 1 0.71 4(4) 1.90 39.32092 0.67908 5 12 0 3 3 2 0.11 5(1) 1.80 39.59331 0.40669 5 11 0 4 0 1 0.11 6(2) 1.80 39.59331 0.40669 5 11 0 4 0 1 0.11 7(1) 1.70 39.59331 0.40669 5 11 0 4 0 1 0.11 8(2) 1.70 39.59331 0.40669 5 11 0 4 0 1 0.11 9(1) 1.60 39.59331 0.40669 5 11 0 4 0 1 0.11 10(2) 1.60 39.59331 0.40669 5 11 0 4 0 1 0.11 11(1) 1.50 39.10195 0.89805 5 10 0 5 0 1 0.71 12(2) 1.50 39.10195 0.89805 5 10 0 5 0 1 0.71 13(1) 1.80 39.59331 0.40669 5 11 0 4 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99774 ( 99.977% of 10) Valence Lewis 29.59557 ( 98.652% of 30) ================== ============================ Total Lewis 39.59331 ( 98.983% of 40) ----------------------------------------------------- Valence non-Lewis 0.34084 ( 0.852% of 40) Rydberg non-Lewis 0.06585 ( 0.165% of 40) ================== ============================ Total non-Lewis 0.40669 ( 1.017% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98718) BD ( 1) C 1 - C 2 ( 51.08%) 0.7147* C 1 s( 26.18%)p 2.82( 73.69%)d 0.00( 0.13%) 0.0003 0.5115 -0.0117 0.0009 -0.6396 -0.0137 -0.5723 -0.0127 0.0000 0.0000 0.0321 0.0000 0.0000 0.0025 -0.0158 ( 48.92%) 0.6994* C 2 s( 38.57%)p 1.59( 61.30%)d 0.00( 0.13%) -0.0002 0.6204 0.0259 0.0063 0.5528 -0.0160 0.5541 -0.0089 0.0000 0.0000 0.0332 0.0000 0.0000 0.0096 -0.0121 2. (1.98072) BD ( 1) C 1 - H 9 ( 62.16%) 0.7884* C 1 s( 24.40%)p 3.09( 75.49%)d 0.00( 0.11%) -0.0001 0.4940 0.0028 -0.0003 0.4931 0.0055 -0.1107 0.0130 0.7065 -0.0078 -0.0057 0.0247 -0.0110 0.0079 0.0173 ( 37.84%) 0.6151* H 9 s(100.00%) 1.0000 0.0003 3. (1.98072) BD ( 1) C 1 - H 10 ( 62.16%) 0.7884* C 1 s( 24.40%)p 3.09( 75.49%)d 0.00( 0.11%) -0.0001 0.4940 0.0028 -0.0003 0.4931 0.0055 -0.1107 0.0130 -0.7065 0.0078 -0.0057 -0.0247 0.0110 0.0079 0.0173 ( 37.84%) 0.6151* H 10 s(100.00%) 1.0000 0.0003 4. (1.98891) BD ( 1) C 1 - H 11 ( 62.23%) 0.7888* C 1 s( 25.03%)p 2.99( 74.86%)d 0.00( 0.11%) -0.0001 0.5002 0.0028 -0.0002 -0.3202 0.0151 0.8036 -0.0001 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0179 -0.0170 ( 37.77%) 0.6146* H 11 s(100.00%) 1.0000 0.0001 5. (1.99381) BD ( 1) C 2 - O 3 ( 30.04%) 0.5481* C 2 s( 27.48%)p 2.62( 72.08%)d 0.02( 0.44%) 0.0000 0.5240 -0.0074 -0.0111 0.2326 0.0354 -0.8152 -0.0290 0.0000 0.0000 -0.0385 0.0000 0.0000 -0.0464 -0.0282 ( 69.96%) 0.8364* O 3 s( 32.47%)p 2.08( 67.42%)d 0.00( 0.11%) 0.0000 0.5698 0.0004 -0.0001 -0.2899 0.0018 0.7682 0.0059 0.0000 0.0000 -0.0279 0.0000 0.0000 -0.0108 -0.0151 6. (1.99793) BD ( 1) C 2 - O 8 ( 33.52%) 0.5790* C 2 s( 33.96%)p 1.94( 65.84%)d 0.01( 0.20%) -0.0001 0.5820 -0.0306 -0.0026 -0.7961 -0.0596 0.1426 0.0253 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0402 -0.0136 ( 66.48%) 0.8153* O 8 s( 42.44%)p 1.34( 57.04%)d 0.01( 0.51%) 0.0000 0.6514 -0.0069 -0.0026 0.7368 0.0094 -0.1658 -0.0025 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0565 -0.0343 7. (1.99294) BD ( 2) C 2 - O 8 ( 26.68%) 0.5165* C 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0482 0.0000 -0.0598 0.0123 0.0000 0.0000 ( 73.32%) 0.8563* O 8 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0037 0.0000 0.0679 -0.0154 0.0000 0.0000 8. (1.99197) BD ( 1) O 3 - C 4 ( 70.17%) 0.8377* O 3 s( 29.18%)p 2.42( 70.70%)d 0.00( 0.12%) -0.0001 0.5402 0.0006 0.0015 -0.5723 0.0153 -0.6158 -0.0083 0.0000 0.0000 0.0236 0.0000 0.0000 0.0170 -0.0182 ( 29.83%) 0.5462* C 4 s( 19.92%)p 4.00( 79.67%)d 0.02( 0.42%) 0.0001 0.4450 -0.0332 -0.0028 0.5996 0.0531 0.6590 0.0076 0.0000 0.0000 0.0558 0.0000 0.0000 -0.0044 -0.0324 9. (1.99299) BD ( 1) C 4 - H 5 ( 60.38%) 0.7770* C 4 s( 26.16%)p 2.82( 73.70%)d 0.01( 0.15%) 0.0001 -0.5114 0.0052 -0.0004 -0.4353 0.0056 0.7398 -0.0116 0.0000 0.0000 0.0311 0.0000 0.0000 0.0144 0.0173 ( 39.62%) 0.6295* H 5 s(100.00%) -1.0000 -0.0007 10. (1.99657) BD ( 1) C 4 - H 6 ( 60.60%) 0.7785* C 4 s( 27.01%)p 2.70( 72.85%)d 0.01( 0.14%) 0.0001 0.5196 0.0102 0.0004 -0.4717 -0.0039 0.0808 -0.0165 0.7065 -0.0047 -0.0049 -0.0295 0.0039 0.0101 0.0200 ( 39.40%) 0.6277* H 6 s(100.00%) 1.0000 0.0021 11. (1.99657) BD ( 1) C 4 - H 7 ( 60.60%) 0.7785* C 4 s( 27.01%)p 2.70( 72.85%)d 0.01( 0.14%) 0.0001 0.5196 0.0102 0.0004 -0.4717 -0.0039 0.0808 -0.0165 -0.7065 0.0047 -0.0049 0.0295 -0.0039 0.0101 0.0200 ( 39.40%) 0.6277* H 7 s(100.00%) 1.0000 0.0021 12. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99947) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 15. (1.99944) 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 16. (1.99976) CR ( 1) O 8 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 17. (1.97268) LP ( 1) O 3 s( 38.32%)p 1.61( 61.62%)d 0.00( 0.06%) -0.0003 0.6190 -0.0035 -0.0012 0.7664 0.0010 -0.1696 -0.0036 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0189 0.0116 18. (1.85638) LP ( 2) O 3 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 0.9994 -0.0021 0.0000 -0.0292 0.0172 0.0000 0.0000 19. (1.97665) LP ( 1) O 8 s( 57.49%)p 0.74( 42.43%)d 0.00( 0.08%) -0.0005 0.7582 0.0039 0.0012 -0.6379 -0.0078 0.1318 0.0025 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0227 0.0123 20. (1.88954) LP ( 2) O 8 s( 0.01%)p 1.00( 99.70%)d 0.00( 0.29%) -0.0001 0.0087 -0.0048 -0.0005 0.2118 -0.0002 0.9757 -0.0057 0.0000 0.0000 0.0486 0.0000 0.0000 0.0239 0.0004 21. (0.00211) RY*( 1) C 1 s( 0.94%)p99.99( 97.16%)d 2.02( 1.90%) 0.0000 -0.0010 0.0966 -0.0079 -0.0124 -0.6125 0.0112 0.7721 0.0000 0.0000 0.0441 0.0000 0.0000 0.1304 0.0072 22. (0.00063) RY*( 2) C 1 s( 36.57%)p 1.68( 61.49%)d 0.05( 1.95%) 0.0000 -0.0055 0.6046 -0.0059 -0.0190 0.6410 -0.0192 0.4509 0.0000 0.0000 0.0567 0.0000 0.0000 -0.1268 0.0133 23. (0.00037) RY*( 3) C 1 s( 0.00%)p 1.00( 71.99%)d 0.39( 28.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.8481 0.0000 -0.5006 -0.1717 0.0000 0.0000 24. (0.00015) RY*( 4) C 1 s( 37.87%)p 0.68( 25.86%)d 0.96( 36.27%) 0.0000 0.0059 0.6009 0.1324 0.0169 -0.3322 0.0252 -0.3838 0.0000 0.0000 0.5973 0.0000 0.0000 0.0736 -0.0239 25. (0.00005) RY*( 5) C 1 s( 0.02%)p99.99( 4.06%)d99.99( 95.92%) 26. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 27. (0.00002) RY*( 7) C 1 s( 38.31%)p 0.17( 6.37%)d 1.44( 55.32%) 28. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 15.02%)d 5.66( 84.98%) 29. (0.00000) RY*( 9) C 1 s( 84.14%)p 0.06( 5.09%)d 0.13( 10.77%) 30. (0.00000) RY*(10) C 1 s( 2.14%)p 0.14( 0.30%)d45.55( 97.55%) 31. (0.02222) RY*( 1) C 2 s( 7.20%)p12.79( 92.08%)d 0.10( 0.72%) 0.0000 0.0224 0.2654 -0.0327 -0.0652 0.8940 0.0512 -0.3388 0.0000 0.0000 -0.0343 0.0000 0.0000 -0.0758 -0.0159 32. (0.00776) RY*( 2) C 2 s( 13.30%)p 3.86( 51.26%)d 2.67( 35.44%) 0.0000 0.0149 0.3611 0.0488 0.0035 0.2068 -0.0535 0.6834 0.0000 0.0000 0.4606 0.0000 0.0000 0.3730 0.0553 33. (0.00389) RY*( 3) C 2 s( 0.00%)p 1.00( 6.52%)d14.33( 93.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0631 0.2475 0.0000 0.7199 -0.6453 0.0000 0.0000 34. (0.00335) RY*( 4) C 2 s( 6.44%)p 3.73( 24.03%)d10.79( 69.53%) 0.0000 -0.0007 0.2421 -0.0762 0.0157 0.0657 0.0353 0.4843 0.0000 0.0000 -0.8246 0.0000 0.0000 -0.1206 -0.0281 35. (0.00159) RY*( 5) C 2 s( 0.00%)p 1.00( 68.28%)d 0.46( 31.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 0.8251 0.0000 0.1882 0.5308 0.0000 0.0000 36. (0.00106) RY*( 6) C 2 s( 0.52%)p13.96( 7.22%)d99.99( 92.26%) 0.0000 0.0061 0.0516 -0.0497 -0.0347 0.0128 0.0254 0.2649 0.0000 0.0000 0.3122 0.0000 0.0000 -0.9032 -0.0970 37. (0.00053) RY*( 7) C 2 s( 75.12%)p 0.32( 24.17%)d 0.01( 0.71%) 0.0000 -0.0057 0.8103 -0.3075 -0.0236 -0.3723 -0.0214 -0.3195 0.0000 0.0000 0.0492 0.0000 0.0000 -0.0253 0.0635 38. (0.00020) RY*( 8) C 2 s( 96.86%)p 0.02( 1.87%)d 0.01( 1.27%) 0.0000 0.0027 0.2747 0.9451 -0.0138 -0.0939 -0.0113 -0.0978 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0902 0.0304 39. (0.00014) RY*( 9) C 2 s( 0.00%)p 1.00( 25.57%)d 2.91( 74.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.5056 0.0000 -0.6654 -0.5492 0.0000 0.0000 40. (0.00001) RY*(10) C 2 s( 0.55%)p 0.26( 0.15%)d99.99( 99.30%) 41. (0.00253) RY*( 1) O 3 s( 47.14%)p 1.05( 49.57%)d 0.07( 3.29%) 0.0000 0.0100 0.6858 -0.0312 -0.0017 -0.7037 -0.0086 -0.0207 0.0000 0.0000 -0.1228 0.0000 0.0000 0.1284 0.0367 42. (0.00232) RY*( 2) O 3 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.9852 0.0000 -0.1538 -0.0757 0.0000 0.0000 43. (0.00111) RY*( 3) O 3 s( 7.86%)p 9.81( 77.11%)d 1.91( 15.03%) 0.0000 0.0031 0.2251 -0.1670 0.0072 0.2148 0.0067 0.8514 0.0000 0.0000 0.2451 0.0000 0.0000 0.2994 0.0235 44. (0.00049) RY*( 4) O 3 s( 52.42%)p 0.74( 38.54%)d 0.17( 9.05%) 0.0000 -0.0092 0.6772 0.2560 0.0045 0.5913 0.0035 -0.1888 0.0000 0.0000 0.0369 0.0000 0.0000 -0.2748 -0.1168 45. (0.00005) RY*( 5) O 3 s( 3.22%)p 3.69( 11.90%)d26.36( 84.88%) 46. (0.00005) RY*( 6) O 3 s( 0.00%)p 1.00( 1.05%)d94.59( 98.95%) 47. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 2.01%)d48.82( 97.99%) 48. (0.00001) RY*( 8) O 3 s( 88.93%)p 0.10( 8.95%)d 0.02( 2.11%) 49. (0.00001) RY*( 9) O 3 s( 0.22%)p58.66( 13.07%)d99.99( 86.70%) 50. (0.00001) RY*(10) O 3 s( 0.24%)p 4.78( 1.12%)d99.99( 98.64%) 51. (0.00372) RY*( 1) C 4 s( 13.67%)p 5.73( 78.33%)d 0.59( 8.01%) 0.0000 -0.0081 0.3683 -0.0316 0.0336 0.2243 -0.0096 -0.8554 0.0000 0.0000 -0.0119 0.0000 0.0000 0.2783 0.0496 52. (0.00174) RY*( 2) C 4 s( 5.89%)p15.26( 89.88%)d 0.72( 4.24%) 0.0000 0.0171 0.2279 -0.0817 0.0510 -0.9396 0.0484 -0.1049 0.0000 0.0000 -0.1583 0.0000 0.0000 0.0975 0.0881 53. (0.00135) RY*( 3) C 4 s( 0.00%)p 1.00( 20.45%)d 3.89( 79.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.4513 0.0000 0.6866 0.5693 0.0000 0.0000 54. (0.00046) RY*( 4) C 4 s( 0.55%)p15.74( 8.61%)d99.99( 90.84%) 0.0000 0.0002 0.0171 0.0720 -0.0059 -0.0180 0.0264 -0.2916 0.0000 0.0000 -0.3280 0.0000 0.0000 -0.8841 -0.1384 55. (0.00014) RY*( 5) C 4 s( 52.98%)p 0.09( 4.95%)d 0.79( 42.07%) 0.0000 0.0047 0.7187 0.1152 0.0034 0.0261 -0.0179 0.2202 0.0000 0.0000 0.5691 0.0000 0.0000 -0.2821 0.1309 56. (0.00006) RY*( 6) C 4 s( 0.00%)p 1.00( 70.49%)d 0.42( 29.51%) 57. (0.00000) RY*( 7) C 4 s( 97.72%)p 0.01( 0.74%)d 0.02( 1.54%) 58. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 9.23%)d 9.83( 90.77%) 59. (0.00000) RY*( 9) C 4 s( 27.50%)p 0.64( 17.55%)d 2.00( 54.95%) 60. (0.00000) RY*(10) C 4 s( 1.60%)p 0.45( 0.71%)d61.25( 97.69%) 61. (0.00046) RY*( 1) H 5 s(100.00%) -0.0007 1.0000 62. (0.00102) RY*( 1) H 6 s(100.00%) -0.0021 1.0000 63. (0.00102) RY*( 1) H 7 s(100.00%) -0.0021 1.0000 64. (0.00236) RY*( 1) O 8 s( 7.99%)p10.69( 85.41%)d 0.83( 6.60%) 0.0000 0.0025 0.2755 -0.0633 0.0138 0.1422 0.0170 0.9129 0.0000 0.0000 -0.1888 0.0000 0.0000 -0.1606 0.0676 65. (0.00042) RY*( 2) O 8 s( 0.00%)p 1.00( 95.06%)d 0.05( 4.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.9749 0.0000 -0.1653 -0.1486 0.0000 0.0000 66. (0.00022) RY*( 3) O 8 s( 15.49%)p 0.79( 12.24%)d 4.66( 72.27%) 0.0000 -0.0203 0.0064 0.3930 -0.0567 0.3431 0.0280 -0.0258 0.0000 0.0000 -0.5664 0.0000 0.0000 0.5304 -0.3472 67. (0.00012) RY*( 4) O 8 s( 29.82%)p 0.14( 4.13%)d 2.21( 66.05%) 0.0000 -0.0034 0.4034 0.3680 -0.0137 -0.1300 -0.0379 0.1510 0.0000 0.0000 0.6733 0.0000 0.0000 0.4227 -0.1690 68. (0.00009) RY*( 5) O 8 s( 40.66%)p 1.12( 45.58%)d 0.34( 13.76%) 69. (0.00001) RY*( 6) O 8 s( 33.74%)p 1.00( 33.80%)d 0.96( 32.45%) 70. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 3.25%)d29.73( 96.75%) 71. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 2.17%)d45.05( 97.83%) 72. (0.00001) RY*( 9) O 8 s( 71.96%)p 0.18( 13.19%)d 0.21( 14.85%) 73. (0.00000) RY*(10) O 8 s( 0.39%)p16.77( 6.47%)d99.99( 93.14%) 74. (0.00063) RY*( 1) H 9 s(100.00%) -0.0003 1.0000 75. (0.00063) RY*( 1) H 10 s(100.00%) -0.0003 1.0000 76. (0.00068) RY*( 1) H 11 s(100.00%) -0.0001 1.0000 77. (0.04092) BD*( 1) C 1 - C 2 ( 48.92%) 0.6994* C 1 s( 26.18%)p 2.82( 73.69%)d 0.00( 0.13%) -0.0003 -0.5115 0.0117 -0.0009 0.6396 0.0137 0.5723 0.0127 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0025 0.0158 ( 51.08%) -0.7147* C 2 s( 38.57%)p 1.59( 61.30%)d 0.00( 0.13%) 0.0002 -0.6204 -0.0259 -0.0063 -0.5528 0.0160 -0.5541 0.0089 0.0000 0.0000 -0.0332 0.0000 0.0000 -0.0096 0.0121 78. (0.00405) BD*( 1) C 1 - H 9 ( 37.84%) 0.6151* C 1 s( 24.40%)p 3.09( 75.49%)d 0.00( 0.11%) 0.0001 -0.4940 -0.0028 0.0003 -0.4931 -0.0055 0.1107 -0.0130 -0.7065 0.0078 0.0057 -0.0247 0.0110 -0.0079 -0.0173 ( 62.16%) -0.7884* H 9 s(100.00%) -1.0000 -0.0003 79. (0.00405) BD*( 1) C 1 - H 10 ( 37.84%) 0.6151* C 1 s( 24.40%)p 3.09( 75.49%)d 0.00( 0.11%) 0.0001 -0.4940 -0.0028 0.0003 -0.4931 -0.0055 0.1107 -0.0130 0.7065 -0.0078 0.0057 0.0247 -0.0110 -0.0079 -0.0173 ( 62.16%) -0.7884* H 10 s(100.00%) -1.0000 -0.0003 80. (0.00321) BD*( 1) C 1 - H 11 ( 37.77%) 0.6146* C 1 s( 25.03%)p 2.99( 74.86%)d 0.00( 0.11%) 0.0001 -0.5002 -0.0028 0.0002 0.3202 -0.0151 -0.8036 0.0001 0.0000 0.0000 0.0226 0.0000 0.0000 0.0179 0.0170 ( 62.23%) -0.7888* H 11 s(100.00%) -1.0000 -0.0001 81. (0.08092) BD*( 1) C 2 - O 3 ( 69.96%) 0.8364* C 2 s( 27.48%)p 2.62( 72.08%)d 0.02( 0.44%) 0.0000 0.5240 -0.0074 -0.0111 0.2326 0.0354 -0.8152 -0.0290 0.0000 0.0000 -0.0385 0.0000 0.0000 -0.0464 -0.0282 ( 30.04%) -0.5481* O 3 s( 32.47%)p 2.08( 67.42%)d 0.00( 0.11%) 0.0000 0.5698 0.0004 -0.0001 -0.2899 0.0018 0.7682 0.0059 0.0000 0.0000 -0.0279 0.0000 0.0000 -0.0108 -0.0151 82. (0.01821) BD*( 1) C 2 - O 8 ( 66.48%) 0.8153* C 2 s( 33.96%)p 1.94( 65.84%)d 0.01( 0.20%) -0.0001 0.5820 -0.0306 -0.0026 -0.7961 -0.0596 0.1426 0.0253 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0402 -0.0136 ( 33.52%) -0.5790* O 8 s( 42.44%)p 1.34( 57.04%)d 0.01( 0.51%) 0.0000 0.6514 -0.0069 -0.0026 0.7368 0.0094 -0.1658 -0.0025 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0565 -0.0343 83. (0.15098) BD*( 2) C 2 - O 8 ( 73.32%) 0.8563* C 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0482 0.0000 -0.0598 0.0123 0.0000 0.0000 ( 26.68%) -0.5165* O 8 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0037 0.0000 0.0679 -0.0154 0.0000 0.0000 84. (0.01106) BD*( 1) O 3 - C 4 ( 29.83%) 0.5462* O 3 s( 29.18%)p 2.42( 70.70%)d 0.00( 0.12%) 0.0001 -0.5402 -0.0006 -0.0015 0.5723 -0.0153 0.6158 0.0083 0.0000 0.0000 -0.0236 0.0000 0.0000 -0.0170 0.0182 ( 70.17%) -0.8377* C 4 s( 19.92%)p 4.00( 79.67%)d 0.02( 0.42%) -0.0001 -0.4450 0.0332 0.0028 -0.5996 -0.0531 -0.6590 -0.0076 0.0000 0.0000 -0.0558 0.0000 0.0000 0.0044 0.0324 85. (0.00587) BD*( 1) C 4 - H 5 ( 39.62%) 0.6295* C 4 s( 26.16%)p 2.82( 73.70%)d 0.01( 0.15%) -0.0001 0.5114 -0.0052 0.0004 0.4353 -0.0056 -0.7398 0.0116 0.0000 0.0000 -0.0311 0.0000 0.0000 -0.0144 -0.0173 ( 60.38%) -0.7770* H 5 s(100.00%) 1.0000 0.0007 86. (0.01078) BD*( 1) C 4 - H 6 ( 39.40%) 0.6277* C 4 s( 27.01%)p 2.70( 72.85%)d 0.01( 0.14%) -0.0001 -0.5196 -0.0102 -0.0004 0.4717 0.0039 -0.0808 0.0165 -0.7065 0.0047 0.0049 0.0295 -0.0039 -0.0101 -0.0200 ( 60.60%) -0.7785* H 6 s(100.00%) -1.0000 -0.0021 87. (0.01078) BD*( 1) C 4 - H 7 ( 39.40%) 0.6277* C 4 s( 27.01%)p 2.70( 72.85%)d 0.01( 0.14%) -0.0001 -0.5196 -0.0102 -0.0004 0.4717 0.0039 -0.0808 0.0165 0.7065 -0.0047 0.0049 -0.0295 0.0039 -0.0101 -0.0200 ( 60.60%) -0.7785* H 7 s(100.00%) -1.0000 -0.0021 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 90.0 221.9 -- -- -- 90.0 45.4 3.5 2. BD ( 1) C 1 - H 9 36.1 347.0 36.0 348.9 1.1 -- -- -- 3. BD ( 1) C 1 - H 10 143.9 347.0 144.0 348.9 1.1 -- -- -- 4. BD ( 1) C 1 - H 11 90.0 112.7 90.0 110.8 1.9 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 291.4 90.0 287.6 3.8 90.0 110.4 1.0 7. BD ( 2) C 2 - O 8 90.0 168.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - C 4 90.0 225.5 90.0 228.3 2.8 -- -- -- 10. BD ( 1) C 4 - H 6 35.4 172.5 34.4 172.3 1.0 -- -- -- 11. BD ( 1) C 4 - H 7 144.6 172.5 145.6 172.3 1.0 -- -- -- 17. LP ( 1) O 3 -- -- 90.0 347.3 -- -- -- -- 18. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) O 8 -- -- 90.0 168.2 -- -- -- -- 20. LP ( 2) O 8 -- -- 90.0 77.7 -- -- -- -- 83. BD*( 2) C 2 - O 8 90.0 168.0 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 / 41. RY*( 1) O 3 1.44 2.32 0.052 1. BD ( 1) C 1 - C 2 / 43. RY*( 3) O 3 0.62 2.84 0.038 1. BD ( 1) C 1 - C 2 / 51. RY*( 1) C 4 0.71 2.02 0.034 1. BD ( 1) C 1 - C 2 / 64. RY*( 1) O 8 2.05 2.59 0.065 1. BD ( 1) C 1 - C 2 / 82. BD*( 1) C 2 - O 8 0.82 1.76 0.034 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) O 3 - C 4 4.59 1.39 0.071 2. BD ( 1) C 1 - H 9 / 35. RY*( 5) C 2 0.75 1.93 0.034 2. BD ( 1) C 1 - H 9 / 82. BD*( 1) C 2 - O 8 3.13 1.59 0.063 2. BD ( 1) C 1 - H 9 / 83. BD*( 2) C 2 - O 8 6.32 0.90 0.070 3. BD ( 1) C 1 - H 10 / 35. RY*( 5) C 2 0.75 1.93 0.034 3. BD ( 1) C 1 - H 10 / 82. BD*( 1) C 2 - O 8 3.13 1.59 0.063 3. BD ( 1) C 1 - H 10 / 83. BD*( 2) C 2 - O 8 6.32 0.90 0.070 4. BD ( 1) C 1 - H 11 / 31. RY*( 1) C 2 0.85 1.64 0.033 4. BD ( 1) C 1 - H 11 / 81. BD*( 1) C 2 - O 3 5.78 1.33 0.080 5. BD ( 1) C 2 - O 3 / 21. RY*( 1) C 1 0.77 2.10 0.036 5. BD ( 1) C 2 - O 3 / 52. RY*( 2) C 4 1.83 2.03 0.054 5. BD ( 1) C 2 - O 3 / 80. BD*( 1) C 1 - H 11 1.24 1.89 0.043 5. BD ( 1) C 2 - O 3 / 85. BD*( 1) C 4 - H 5 1.00 1.90 0.039 6. BD ( 1) C 2 - O 8 / 31. RY*( 1) C 2 1.75 2.33 0.057 6. BD ( 1) C 2 - O 8 / 51. RY*( 1) C 4 0.58 2.53 0.034 6. BD ( 1) C 2 - O 8 / 77. BD*( 1) C 1 - C 2 1.06 2.03 0.042 7. BD ( 2) C 2 - O 8 / 42. RY*( 2) O 3 0.76 1.86 0.034 7. BD ( 2) C 2 - O 8 / 78. BD*( 1) C 1 - H 9 1.49 1.22 0.038 7. BD ( 2) C 2 - O 8 / 79. BD*( 1) C 1 - H 10 1.49 1.22 0.038 8. BD ( 1) O 3 - C 4 / 31. RY*( 1) C 2 2.96 1.99 0.069 8. BD ( 1) O 3 - C 4 / 77. BD*( 1) C 1 - C 2 3.62 1.69 0.070 9. BD ( 1) C 4 - H 5 / 41. RY*( 1) O 3 0.59 2.16 0.032 9. BD ( 1) C 4 - H 5 / 43. RY*( 3) O 3 1.01 2.68 0.047 9. BD ( 1) C 4 - H 5 / 81. BD*( 1) C 2 - O 3 3.50 1.35 0.062 10. BD ( 1) C 4 - H 6 / 42. RY*( 2) O 3 0.97 2.05 0.040 10. BD ( 1) C 4 - H 6 / 84. BD*( 1) O 3 - C 4 0.52 1.23 0.023 11. BD ( 1) C 4 - H 7 / 42. RY*( 2) O 3 0.97 2.05 0.040 11. BD ( 1) C 4 - H 7 / 84. BD*( 1) O 3 - C 4 0.52 1.23 0.023 12. CR ( 1) C 1 / 32. RY*( 2) C 2 0.81 12.75 0.091 12. CR ( 1) C 1 / 37. RY*( 7) C 2 1.01 13.39 0.104 12. CR ( 1) C 1 / 74. RY*( 1) H 9 0.52 11.91 0.070 12. CR ( 1) C 1 / 75. RY*( 1) H 10 0.52 11.91 0.070 12. CR ( 1) C 1 / 76. RY*( 1) H 11 0.52 11.91 0.071 12. CR ( 1) C 1 / 82. BD*( 1) C 2 - O 8 1.05 12.00 0.101 13. CR ( 1) C 2 / 22. RY*( 2) C 1 1.28 12.35 0.112 13. CR ( 1) C 2 / 81. BD*( 1) C 2 - O 3 0.65 11.90 0.080 13. CR ( 1) C 2 / 84. BD*( 1) O 3 - C 4 1.17 11.79 0.105 14. CR ( 1) O 3 / 31. RY*( 1) C 2 1.51 21.33 0.161 14. CR ( 1) O 3 / 32. RY*( 2) C 2 1.85 22.04 0.181 14. CR ( 1) O 3 / 52. RY*( 2) C 4 1.22 21.25 0.144 14. CR ( 1) O 3 / 82. BD*( 1) C 2 - O 8 0.55 21.29 0.097 15. CR ( 1) C 4 / 81. BD*( 1) C 2 - O 3 0.93 11.81 0.095 15. CR ( 1) C 4 / 84. BD*( 1) O 3 - C 4 1.36 11.69 0.113 16. CR ( 1) O 8 / 31. RY*( 1) C 2 7.23 21.22 0.351 16. CR ( 1) O 8 / 77. BD*( 1) C 1 - C 2 0.80 20.92 0.117 17. LP ( 1) O 3 / 31. RY*( 1) C 2 2.25 1.75 0.056 17. LP ( 1) O 3 / 32. RY*( 2) C 2 1.59 2.45 0.056 17. LP ( 1) O 3 / 34. RY*( 4) C 2 1.61 3.27 0.065 17. LP ( 1) O 3 / 51. RY*( 1) C 4 1.65 1.95 0.051 17. LP ( 1) O 3 / 52. RY*( 2) C 4 1.25 1.66 0.041 17. LP ( 1) O 3 / 77. BD*( 1) C 1 - C 2 0.50 1.45 0.024 17. LP ( 1) O 3 / 80. BD*( 1) C 1 - H 11 0.55 1.52 0.026 17. LP ( 1) O 3 / 82. BD*( 1) C 2 - O 8 9.49 1.70 0.114 17. LP ( 1) O 3 / 85. BD*( 1) C 4 - H 5 1.57 1.53 0.044 17. LP ( 1) O 3 / 86. BD*( 1) C 4 - H 6 1.31 1.52 0.040 17. LP ( 1) O 3 / 87. BD*( 1) C 4 - H 7 1.31 1.52 0.040 18. LP ( 2) O 3 / 33. RY*( 3) C 2 3.26 2.86 0.089 18. LP ( 2) O 3 / 39. RY*( 9) C 2 0.50 2.42 0.032 18. LP ( 2) O 3 / 53. RY*( 3) C 4 1.73 2.49 0.061 18. LP ( 2) O 3 / 83. BD*( 2) C 2 - O 8 63.19 0.69 0.187 18. LP ( 2) O 3 / 86. BD*( 1) C 4 - H 6 5.82 1.20 0.077 18. LP ( 2) O 3 / 87. BD*( 1) C 4 - H 7 5.82 1.20 0.077 19. LP ( 1) O 8 / 31. RY*( 1) C 2 22.47 1.88 0.183 19. LP ( 1) O 8 / 37. RY*( 7) C 2 0.60 3.22 0.040 19. LP ( 1) O 8 / 77. BD*( 1) C 1 - C 2 3.24 1.58 0.064 19. LP ( 1) O 8 / 81. BD*( 1) C 2 - O 3 1.68 1.57 0.047 19. LP ( 1) O 8 / 84. BD*( 1) O 3 - C 4 0.51 1.46 0.024 20. LP ( 2) O 8 / 32. RY*( 2) C 2 2.58 2.08 0.067 20. LP ( 2) O 8 / 34. RY*( 4) C 2 2.77 2.90 0.082 20. LP ( 2) O 8 / 77. BD*( 1) C 1 - C 2 22.40 1.08 0.141 20. LP ( 2) O 8 / 81. BD*( 1) C 2 - O 3 43.21 1.07 0.193 20. LP ( 2) O 8 / 84. BD*( 1) O 3 - C 4 0.52 0.96 0.021 20. LP ( 2) O 8 / 85. BD*( 1) C 4 - H 5 0.94 1.16 0.030 83. BD*( 2) C 2 - O 8 / 33. RY*( 3) C 2 1.00 2.17 0.150 83. BD*( 2) C 2 - O 8 / 39. RY*( 9) C 2 1.10 1.73 0.142 83. BD*( 2) C 2 - O 8 / 65. RY*( 2) O 8 0.87 1.18 0.104 83. BD*( 2) C 2 - O 8 / 70. RY*( 7) O 8 0.76 1.91 0.124 83. BD*( 2) C 2 - O 8 / 78. BD*( 1) C 1 - H 9 0.83 0.49 0.065 83. BD*( 2) C 2 - O 8 / 79. BD*( 1) C 1 - H 10 0.83 0.49 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6O2) 1. BD ( 1) C 1 - C 2 1.98718 -0.87011 84(v),64(v),41(v),82(g) 51(r),43(v) 2. BD ( 1) C 1 - H 9 1.98072 -0.69732 83(v),82(v),35(v) 3. BD ( 1) C 1 - H 10 1.98072 -0.69732 83(v),82(v),35(v) 4. BD ( 1) C 1 - H 11 1.98891 -0.69644 81(v),31(v) 5. BD ( 1) C 2 - O 3 1.99381 -1.17203 52(v),80(v),85(v),21(v) 6. BD ( 1) C 2 - O 8 1.99793 -1.38385 31(g),77(g),51(r) 7. BD ( 2) C 2 - O 8 1.99294 -0.52194 78(v),79(v),42(v) 8. BD ( 1) O 3 - C 4 1.99197 -1.04567 77(v),31(v) 9. BD ( 1) C 4 - H 5 1.99299 -0.71033 81(v),43(v),41(v) 10. BD ( 1) C 4 - H 6 1.99657 -0.71048 42(v),84(g) 11. BD ( 1) C 4 - H 7 1.99657 -0.71048 42(v),84(g) 12. CR ( 1) C 1 1.99934 -11.10398 82(v),37(v),32(v),76(v) 74(v),75(v) 13. CR ( 1) C 2 1.99947 -11.26284 22(v),84(v),81(g) 14. CR ( 1) O 3 1.99974 -20.39093 32(v),31(v),52(v),82(v) 15. CR ( 1) C 4 1.99944 -11.17010 84(g),81(v) 16. CR ( 1) O 8 1.99976 -20.27892 31(v),77(v) 17. LP ( 1) O 3 1.97268 -0.80327 82(v),31(v),51(v),34(v) 32(v),85(v),86(v),87(v) 52(v),80(r),77(v) 18. LP ( 2) O 3 1.85638 -0.48973 83(v),86(v),87(v),33(v) 53(v),39(v) 19. LP ( 1) O 8 1.97665 -0.93593 31(v),77(v),81(v),37(v) 84(r) 20. LP ( 2) O 8 1.88954 -0.43252 81(v),77(v),34(v),32(v) 85(r),84(r) 21. RY*( 1) C 1 0.00211 0.92342 22. RY*( 2) C 1 0.00063 1.08646 23. RY*( 3) C 1 0.00037 1.29620 24. RY*( 4) C 1 0.00015 1.72144 25. RY*( 5) C 1 0.00005 2.38921 26. RY*( 6) C 1 0.00002 2.15691 27. RY*( 7) C 1 0.00002 2.76148 28. RY*( 8) C 1 0.00000 1.90275 29. RY*( 9) C 1 0.00000 3.91692 30. RY*( 10) C 1 0.00000 2.34094 31. RY*( 1) C 2 0.02222 0.94364 32. RY*( 2) C 2 0.00776 1.64644 33. RY*( 3) C 2 0.00389 2.37387 34. RY*( 4) C 2 0.00335 2.47075 35. RY*( 5) C 2 0.00159 1.23087 36. RY*( 6) C 2 0.00106 2.58320 37. RY*( 7) C 2 0.00053 2.28576 38. RY*( 8) C 2 0.00020 2.92131 39. RY*( 9) C 2 0.00014 1.93443 40. RY*( 10) C 2 0.00001 2.68598 41. RY*( 1) O 3 0.00253 1.44789 42. RY*( 2) O 3 0.00232 1.33653 43. RY*( 3) O 3 0.00111 1.97251 44. RY*( 4) O 3 0.00049 2.08134 45. RY*( 5) O 3 0.00005 2.82674 46. RY*( 6) O 3 0.00005 2.27334 47. RY*( 7) O 3 0.00000 2.19386 48. RY*( 8) O 3 0.00001 4.08896 49. RY*( 9) O 3 0.00001 2.43315 50. RY*( 10) O 3 0.00001 2.47788 51. RY*( 1) C 4 0.00372 1.15035 52. RY*( 2) C 4 0.00174 0.85734 53. RY*( 3) C 4 0.00135 1.99661 54. RY*( 4) C 4 0.00046 2.26478 55. RY*( 5) C 4 0.00014 1.80278 56. RY*( 6) C 4 0.00006 1.22191 57. RY*( 7) C 4 0.00000 4.51045 58. RY*( 8) C 4 0.00000 2.11655 59. RY*( 9) C 4 0.00000 1.84489 60. RY*( 10) C 4 0.00000 2.37512 61. RY*( 1) H 5 0.00046 0.76158 62. RY*( 1) H 6 0.00102 0.79729 63. RY*( 1) H 7 0.00102 0.79729 64. RY*( 1) O 8 0.00236 1.72339 65. RY*( 2) O 8 0.00042 1.38473 66. RY*( 3) O 8 0.00022 2.77747 67. RY*( 4) O 8 0.00012 2.33610 68. RY*( 5) O 8 0.00009 1.77011 69. RY*( 6) O 8 0.00001 3.72750 70. RY*( 7) O 8 0.00000 2.11524 71. RY*( 8) O 8 0.00000 2.10436 72. RY*( 9) O 8 0.00001 1.84444 73. RY*( 10) O 8 0.00000 2.19681 74. RY*( 1) H 9 0.00063 0.80347 75. RY*( 1) H 10 0.00063 0.80347 76. RY*( 1) H 11 0.00068 0.80428 77. BD*( 1) C 1 - C 2 0.04092 0.64490 78. BD*( 1) C 1 - H 9 0.00405 0.69508 79. BD*( 1) C 1 - H 10 0.00405 0.69508 80. BD*( 1) C 1 - H 11 0.00321 0.71526 81. BD*( 1) C 2 - O 3 0.08092 0.63650 82. BD*( 1) C 2 - O 8 0.01821 0.89437 83. BD*( 2) C 2 - O 8 0.15098 0.20368 39(g),33(g),65(g),78(v) 79(v),70(g) 84. BD*( 1) O 3 - C 4 0.01106 0.52427 85. BD*( 1) C 4 - H 5 0.00587 0.72792 86. BD*( 1) C 4 - H 6 0.01078 0.71493 87. BD*( 1) C 4 - H 7 0.01078 0.71493 ------------------------------- Total Lewis 39.59331 ( 98.9833%) Valence non-Lewis 0.34084 ( 0.8521%) Rydberg non-Lewis 0.06585 ( 0.1646%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C3H6O2\ZDANOVSKAIA\07-Apr-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Methyl acetate (C3H6O2)\\0,1\C\C,1,1.504503896\O,2,1.358106179,1,110.5 000806\C,3,1.441419031,2,114.0369884,1,180.,0\H,4,1.088254758,3,105.08 03012,2,180.,0\H,4,1.091004806,3,110.4467996,2,-60.43553492,0\H,4,1.09 1004806,3,110.4467996,2,60.43553492,0\O,2,1.219370346,1,126.0608335,3, 180.,0\H,1,1.09244155,2,109.8206361,3,-59.13695101,0\H,1,1.09244155,2, 109.8206361,3,59.13695101,0\H,1,1.089112321,2,109.2215858,3,180.,0\\Ve rsion=EM64L-G09RevD.01\State=1-A'\HF=-266.832875\MP2=-267.5732371\RMSD =6.138e-09\PG=CS [SG(C3H2O2),X(H4)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 12:13:59 2019.