Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/201085/Gau-27321.inp" -scrdir="/scratch/webmo-13362/201085/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27322. 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 1-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------- Acetic Anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 O 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.50276 B2 1.38603 B3 1.38603 B4 1.50276 B5 1.0888 B6 1.09276 B7 1.09348 B8 1.19229 B9 1.19229 B10 1.0888 B11 1.09276 B12 1.09348 A1 109.74292 A2 120.18918 A3 109.74292 A4 109.30773 A5 109.94795 A6 109.29588 A7 126.892 A8 126.892 A9 109.30773 A10 109.94795 A11 109.29588 D1 -155.99558 D2 -155.99558 D3 -174.11725 D4 -52.66531 D5 65.27758 D6 3.47037 D7 177.58762 D8 -174.11725 D9 -52.66531 D10 65.27758 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 1.502761 3 8 0 1.304557 0.000000 1.970963 4 6 0 1.590864 -0.487373 3.236498 5 6 0 2.868352 0.124081 3.738933 6 1 0 3.141587 -0.339696 4.685367 7 1 0 3.663013 -0.014121 3.001685 8 1 0 2.725356 1.199693 3.874258 9 8 0 0.921690 -1.303805 3.790760 10 8 0 -0.952713 0.040137 2.218505 11 1 0 -1.022150 0.105318 -0.360003 12 1 0 0.622963 0.816730 -0.372812 13 1 0 0.431629 -0.937461 -0.361337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502761 0.000000 3 O 2.363592 1.386031 0.000000 4 C 3.639135 2.402961 1.386031 0.000000 5 C 4.714070 3.639135 2.363592 1.502761 0.000000 6 H 5.651338 4.484857 3.295157 2.127386 1.088799 7 H 4.735819 3.957858 2.573888 2.138436 1.092758 8 H 4.886380 3.806682 2.660914 2.130728 1.093481 9 O 4.113306 2.790046 2.271157 1.192293 2.414754 10 O 2.414754 1.192293 2.271157 2.790046 4.113306 11 H 1.088799 2.127386 3.295157 4.484857 5.651338 12 H 1.092758 2.138436 2.573888 3.957858 4.735819 13 H 1.093481 2.130728 2.660914 3.806682 4.886380 6 7 8 9 10 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.789095 1.764632 0.000000 9 O 2.580266 3.130619 3.086695 0.000000 10 O 4.795099 4.682013 4.196937 2.791335 0.000000 11 H 6.556714 5.767665 5.759377 4.795099 2.580266 12 H 5.767665 4.617299 4.754400 4.682013 3.130619 13 H 5.759377 4.754400 5.269619 4.196937 3.086695 11 12 13 11 H 0.000000 12 H 1.792392 0.000000 13 H 1.789095 1.764632 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357035 0.777668 2 6 0 -0.293305 1.165130 -0.089296 3 8 0 0.000000 0.000000 0.601737 4 6 0 0.293305 -1.165130 -0.089296 5 6 0 0.000000 -2.357035 0.777668 6 1 0 0.329660 -3.261740 0.269419 7 1 0 0.507496 -2.252179 1.739735 8 1 0 -1.074694 -2.405671 0.973548 9 8 0 0.751481 -1.176080 -1.189985 10 8 0 -0.751481 1.176080 -1.189985 11 1 0 -0.329660 3.261740 0.269419 12 1 0 -0.507496 2.252179 1.739735 13 1 0 1.074694 2.405671 0.973548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5298454 1.8265016 1.5198202 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9653321326 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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 (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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(RM062X) = -381.566636619 A.U. after 17 cycles NFock= 17 Conv=0.27D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70001 -19.64690 -19.64690 -10.69809 -10.69808 Alpha occ. eigenvalues -- -10.56493 -10.56493 -1.25932 -1.18700 -1.14561 Alpha occ. eigenvalues -- -0.88436 -0.84802 -0.73878 -0.60250 -0.58675 Alpha occ. eigenvalues -- -0.58318 -0.56849 -0.52563 -0.52001 -0.49950 Alpha occ. eigenvalues -- -0.48161 -0.47416 -0.46310 -0.43997 -0.39270 Alpha occ. eigenvalues -- -0.37403 -0.34388 Alpha virt. eigenvalues -- 0.02294 0.07015 0.14558 0.15763 0.18121 Alpha virt. eigenvalues -- 0.19687 0.20866 0.21136 0.23139 0.26971 Alpha virt. eigenvalues -- 0.31531 0.33902 0.34533 0.41155 0.54658 Alpha virt. eigenvalues -- 0.57391 0.57721 0.59723 0.61599 0.62544 Alpha virt. eigenvalues -- 0.63852 0.65167 0.69874 0.74922 0.75203 Alpha virt. eigenvalues -- 0.79365 0.84710 0.87555 0.89853 0.90882 Alpha virt. eigenvalues -- 0.91085 0.94460 0.95954 0.97005 0.99839 Alpha virt. eigenvalues -- 1.01258 1.03313 1.06209 1.11894 1.14683 Alpha virt. eigenvalues -- 1.17564 1.20319 1.22974 1.27229 1.43314 Alpha virt. eigenvalues -- 1.44383 1.44957 1.53729 1.59272 1.61350 Alpha virt. eigenvalues -- 1.67322 1.68406 1.75944 1.80655 1.82444 Alpha virt. eigenvalues -- 1.83882 1.84830 1.89134 1.94257 1.94340 Alpha virt. eigenvalues -- 1.97310 1.98615 2.03219 2.09073 2.10034 Alpha virt. eigenvalues -- 2.22501 2.24411 2.24784 2.26945 2.41078 Alpha virt. eigenvalues -- 2.42020 2.44933 2.48333 2.57277 2.61798 Alpha virt. eigenvalues -- 2.64437 2.78938 2.83593 2.89835 3.00972 Alpha virt. eigenvalues -- 3.02526 3.09150 3.26284 4.01546 4.07041 Alpha virt. eigenvalues -- 4.12342 4.17402 4.26947 4.41999 4.54919 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.70001 -19.64690 -19.64690 -10.69809 -10.69808 1 1 C 1S 0.00001 0.00000 0.00000 0.00095 0.00094 2 2S 0.00012 -0.00001 0.00002 -0.00007 -0.00015 3 2PX 0.00002 -0.00001 0.00001 0.00001 0.00002 4 2PY -0.00003 0.00002 -0.00001 0.00015 0.00000 5 2PZ 0.00001 -0.00001 0.00002 0.00006 0.00005 6 3S -0.00001 0.00016 -0.00029 0.00202 0.00435 7 3PX -0.00013 0.00005 -0.00002 0.00000 -0.00042 8 3PY 0.00027 -0.00020 0.00025 -0.00126 -0.00172 9 3PZ 0.00000 0.00003 -0.00002 -0.00043 -0.00116 10 4XX 0.00000 0.00001 -0.00001 -0.00011 -0.00012 11 4YY -0.00009 -0.00004 0.00004 -0.00020 -0.00021 12 4ZZ -0.00001 0.00003 -0.00003 -0.00019 -0.00019 13 4XY 0.00000 0.00000 -0.00001 -0.00003 -0.00004 14 4XZ 0.00000 0.00001 -0.00001 -0.00005 -0.00003 15 4YZ -0.00002 0.00000 -0.00001 -0.00009 -0.00008 16 2 C 1S 0.00001 -0.00001 0.00000 0.70288 0.70293 17 2S 0.00025 -0.00033 0.00033 0.02866 0.02867 18 2PX 0.00006 -0.00003 0.00004 -0.00001 0.00002 19 2PY -0.00034 0.00001 0.00001 -0.00086 -0.00079 20 2PZ 0.00018 -0.00012 0.00008 -0.00007 -0.00002 21 3S -0.00021 0.00072 -0.00083 -0.00522 -0.00462 22 3PX -0.00005 -0.00038 0.00042 -0.00068 -0.00127 23 3PY 0.00025 0.00002 0.00012 -0.00029 -0.00295 24 3PZ -0.00044 -0.00087 0.00102 -0.00120 -0.00358 25 4XX -0.00001 0.00012 -0.00013 -0.00498 -0.00494 26 4YY 0.00015 0.00000 -0.00002 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-0.00001 -0.00040 -0.00014 113 2S -0.00023 0.00067 -0.00024 0.00316 -0.00094 114 12 H 1S 0.00000 0.00001 0.00001 0.00002 0.00000 115 2S 0.00000 0.00023 0.00024 0.00072 -0.00011 116 13 H 1S 0.00000 0.00001 -0.00008 0.00002 0.00007 117 2S 0.00020 0.00008 -0.00159 0.00079 0.00146 106 107 108 109 110 106 4XX 0.00115 107 4YY 0.00007 0.00040 108 4ZZ -0.00036 -0.00015 0.00297 109 4XY 0.00000 0.00000 0.00000 0.00028 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00218 111 4YZ 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 0.00000 0.00004 -0.00004 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00004 0.00000 -0.00002 111 112 113 114 115 111 4YZ 0.00179 112 11 H 1S 0.00000 0.20615 113 2S 0.00001 0.08852 0.10193 114 12 H 1S 0.00000 -0.00039 -0.00443 0.20511 115 2S 0.00001 -0.00500 -0.00997 0.09156 0.10630 116 13 H 1S 0.00000 -0.00038 -0.00431 -0.00033 -0.00488 117 2S 0.00000 -0.00481 -0.00878 -0.00490 -0.01237 116 117 116 13 H 1S 0.20471 117 2S 0.09074 0.10443 Gross orbital populations: 1 1 1 C 1S 1.99357 2 2S 0.65831 3 2PX 0.72330 4 2PY 0.70194 5 2PZ 0.71907 6 3S 0.65548 7 3PX 0.39709 8 3PY 0.31420 9 3PZ 0.36308 10 4XX 0.01020 11 4YY 0.00449 12 4ZZ 0.00560 13 4XY 0.00276 14 4XZ 0.00504 15 4YZ 0.00816 16 2 C 1S 1.99368 17 2S 0.71677 18 2PX 0.52782 19 2PY 0.65066 20 2PZ 0.70405 21 3S 0.30605 22 3PX 0.23119 23 3PY 0.10639 24 3PZ 0.05610 25 4XX -0.01353 26 4YY 0.00686 27 4ZZ 0.01888 28 4XY 0.01591 29 4XZ 0.01976 30 4YZ 0.04891 31 3 O 1S 1.99422 32 2S 0.89142 33 2PX 1.04008 34 2PY 0.84780 35 2PZ 1.02425 36 3S 0.97195 37 3PX 0.69615 38 3PY 0.40319 39 3PZ 0.63070 40 4XX -0.01095 41 4YY 0.01642 42 4ZZ -0.00817 43 4XY 0.00278 44 4XZ 0.00364 45 4YZ 0.01067 46 4 C 1S 1.99368 47 2S 0.71677 48 2PX 0.52782 49 2PY 0.65066 50 2PZ 0.70405 51 3S 0.30605 52 3PX 0.23119 53 3PY 0.10639 54 3PZ 0.05610 55 4XX -0.01353 56 4YY 0.00686 57 4ZZ 0.01888 58 4XY 0.01591 59 4XZ 0.01976 60 4YZ 0.04891 61 5 C 1S 1.99357 62 2S 0.65831 63 2PX 0.72330 64 2PY 0.70194 65 2PZ 0.71907 66 3S 0.65548 67 3PX 0.39709 68 3PY 0.31420 69 3PZ 0.36308 70 4XX 0.01020 71 4YY 0.00449 72 4ZZ 0.00560 73 4XY 0.00276 74 4XZ 0.00504 75 4YZ 0.00816 76 6 H 1S 0.51680 77 2S 0.27643 78 7 H 1S 0.51384 79 2S 0.28333 80 8 H 1S 0.51291 81 2S 0.28089 82 9 O 1S 1.99441 83 2S 0.90902 84 2PX 0.81961 85 2PY 1.11625 86 2PZ 0.91801 87 3S 1.00640 88 3PX 0.52910 89 3PY 0.66694 90 3PZ 0.43677 91 4XX -0.00244 92 4YY -0.01027 93 4ZZ 0.00461 94 4XY 0.00116 95 4XZ 0.01083 96 4YZ 0.00654 97 10 O 1S 1.99441 98 2S 0.90902 99 2PX 0.81961 100 2PY 1.11625 101 2PZ 0.91801 102 3S 1.00640 103 3PX 0.52910 104 3PY 0.66694 105 3PZ 0.43677 106 4XX -0.00244 107 4YY -0.01027 108 4ZZ 0.00461 109 4XY 0.00116 110 4XZ 0.01083 111 4YZ 0.00654 112 11 H 1S 0.51680 113 2S 0.27643 114 12 H 1S 0.51384 115 2S 0.28333 116 13 H 1S 0.51291 117 2S 0.28089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277455 0.369812 -0.104173 0.002366 -0.000497 0.000006 2 C 0.369812 4.281347 0.185413 0.001696 0.002366 -0.000028 3 O -0.104173 0.185413 8.491110 0.185413 -0.104173 0.003478 4 C 0.002366 0.001696 0.185413 4.281347 0.369812 -0.025751 5 C -0.000497 0.002366 -0.104173 0.369812 5.277455 0.365996 6 H 0.000006 -0.000028 0.003478 -0.025751 0.365996 0.485126 7 H 0.000011 -0.000120 0.002427 -0.021733 0.363064 -0.019795 8 H 0.000008 0.000062 0.002166 -0.022228 0.362979 -0.018280 9 O -0.000358 0.003611 -0.077785 0.615052 -0.074390 0.002465 10 O -0.074390 0.615052 -0.077785 0.003611 -0.000358 0.000014 11 H 0.365996 -0.025751 0.003478 -0.000028 0.000006 0.000000 12 H 0.363064 -0.021733 0.002427 -0.000120 0.000011 0.000000 13 H 0.362979 -0.022228 0.002166 0.000062 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000011 0.000008 -0.000358 -0.074390 0.365996 0.363064 2 C -0.000120 0.000062 0.003611 0.615052 -0.025751 -0.021733 3 O 0.002427 0.002166 -0.077785 -0.077785 0.003478 0.002427 4 C -0.021733 -0.022228 0.615052 0.003611 -0.000028 -0.000120 5 C 0.363064 0.362979 -0.074390 -0.000358 0.000006 0.000011 6 H -0.019795 -0.018280 0.002465 0.000014 0.000000 0.000000 7 H 0.494516 -0.022475 0.001268 0.000002 0.000000 0.000003 8 H -0.022475 0.490626 0.000887 0.000060 0.000000 -0.000001 9 O 0.001268 0.000887 7.941451 -0.005332 0.000014 0.000002 10 O 0.000002 0.000060 -0.005332 7.941451 0.002465 0.001268 11 H 0.000000 0.000000 0.000014 0.002465 0.485126 -0.019795 12 H 0.000003 -0.000001 0.000002 0.001268 -0.019795 0.494516 13 H -0.000001 0.000000 0.000060 0.000887 -0.018280 -0.022475 13 1 C 0.362979 2 C -0.022228 3 O 0.002166 4 C 0.000062 5 C 0.000008 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 O 0.000060 10 O 0.000887 11 H -0.018280 12 H -0.022475 13 H 0.490626 Mulliken charges: 1 1 C -0.562278 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C -0.562278 6 H 0.206770 7 H 0.202833 8 H 0.206197 9 O -0.406945 10 O -0.406945 11 H 0.206770 12 H 0.202833 13 H 0.206197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053523 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C 0.053523 9 O -0.406945 10 O -0.406945 Electronic spatial extent (au): = 809.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8920 Tot= 3.8920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2977 YY= -32.9984 ZZ= -44.6716 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9751 YY= 6.3241 ZZ= -5.3490 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6253 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7322 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1839 XYZ= -4.1052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.0218 YYYY= -670.5954 ZZZZ= -211.7018 XXXY= 41.5668 XXXZ= 0.0000 YYYX= 34.8874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.0670 XXZZ= -51.1843 YYZZ= -159.6916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.3189 N-N= 3.029653321326D+02 E-N=-1.498944047765D+03 KE= 3.784899909955D+02 Symmetry A KE= 2.188005402478D+02 Symmetry B KE= 1.596894507477D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.700012 29.104506 2 O -19.646902 29.106726 3 O -19.646901 29.107201 4 O -10.698089 15.934510 5 O -10.698083 15.935722 6 O -10.564927 15.931032 7 O -10.564927 15.931003 8 O -1.259319 2.445081 9 O -1.187005 2.708467 10 O -1.145614 2.853200 11 O -0.884356 1.591071 12 O -0.848022 1.417531 13 O -0.738779 1.814846 14 O -0.602495 2.346504 15 O -0.586754 1.622484 16 O -0.583183 1.558282 17 O -0.568487 2.009648 18 O -0.525630 1.281779 19 O -0.520014 1.767295 20 O -0.499496 1.120178 21 O -0.481606 1.224003 22 O -0.474162 2.048807 23 O -0.463105 1.414663 24 O -0.439971 1.813312 25 O -0.392703 2.352185 26 O -0.374029 2.372960 27 O -0.343879 2.431995 28 V 0.022943 1.928925 29 V 0.070151 2.043809 30 V 0.145584 1.074230 31 V 0.157629 0.962281 32 V 0.181210 1.258768 33 V 0.196874 0.935796 34 V 0.208664 0.978697 35 V 0.211355 1.098630 36 V 0.231393 2.007079 37 V 0.269711 1.924272 38 V 0.315310 1.964993 39 V 0.339020 2.291824 40 V 0.345329 1.652347 41 V 0.411552 1.868969 42 V 0.546583 1.941475 43 V 0.573913 2.076596 44 V 0.577212 1.908424 45 V 0.597234 2.229596 46 V 0.615987 1.804060 47 V 0.625441 2.728548 48 V 0.638522 1.761305 49 V 0.651670 1.899459 50 V 0.698745 2.244903 51 V 0.749217 3.111175 52 V 0.752026 3.160689 53 V 0.793652 2.541317 54 V 0.847097 2.513725 55 V 0.875552 2.474206 56 V 0.898535 2.442309 57 V 0.908819 2.632943 58 V 0.910850 2.628281 59 V 0.944599 2.500488 60 V 0.959544 2.651487 61 V 0.970052 2.801139 62 V 0.998394 2.608305 63 V 1.012581 2.772317 64 V 1.033132 3.270593 65 V 1.062087 3.346213 66 V 1.118944 2.847363 67 V 1.146834 2.969846 68 V 1.175637 3.296630 69 V 1.203191 2.643656 70 V 1.229743 3.169245 71 V 1.272287 2.548268 72 V 1.433145 2.606407 73 V 1.443829 2.659264 74 V 1.449571 2.815565 75 V 1.537293 2.800099 76 V 1.592718 3.096476 77 V 1.613496 2.761653 78 V 1.673220 3.073304 79 V 1.684058 2.987220 80 V 1.759438 3.177229 81 V 1.806546 3.161457 82 V 1.824442 2.865854 83 V 1.838817 3.093538 84 V 1.848300 2.983535 85 V 1.891340 3.313887 86 V 1.942575 3.305641 87 V 1.943405 3.190329 88 V 1.973102 3.516875 89 V 1.986155 3.253764 90 V 2.032186 3.293576 91 V 2.090726 3.419500 92 V 2.100342 3.452946 93 V 2.225012 3.530551 94 V 2.244108 3.741507 95 V 2.247845 3.618651 96 V 2.269446 3.655324 97 V 2.410781 3.964621 98 V 2.420196 3.866749 99 V 2.449334 3.906271 100 V 2.483333 3.818300 101 V 2.572772 4.636668 102 V 2.617984 4.256795 103 V 2.644371 4.039961 104 V 2.789379 4.275054 105 V 2.835926 4.899604 106 V 2.898352 4.697129 107 V 3.009721 5.111833 108 V 3.025264 5.100476 109 V 3.091504 4.846316 110 V 3.262839 5.226942 111 V 4.015459 10.644121 112 V 4.070406 10.296393 113 V 4.123419 10.499755 114 V 4.174018 10.823927 115 V 4.269466 10.927996 116 V 4.419985 10.324422 117 V 4.549193 10.514647 Total kinetic energy from orbitals= 3.784899909955D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/201085/Gau-27322.EIn" output file "/scratch/webmo-13362/201085/Gau-27322.EOu" message file "/scratch/webmo-13362/201085/Gau-27322.EMs" fchk file "/scratch/webmo-13362/201085/Gau-27322.EFC" mat. el file "/scratch/webmo-13362/201085/Gau-27322.EUF" Writing Wrt12E file "/scratch/webmo-13362/201085/Gau-27322.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6903 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Acetic Anhydride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.56489 2 C 1 s Val( 2s) 1.14043 -0.24794 3 C 1 s Ryd( 3s) 0.00025 1.35146 4 C 1 s Ryd( 4s) 0.00002 4.23486 5 C 1 px Val( 2p) 1.26176 -0.13243 6 C 1 px Ryd( 3p) 0.00059 0.66177 7 C 1 py Val( 2p) 1.16823 -0.11768 8 C 1 py Ryd( 3p) 0.00134 0.62900 9 C 1 pz Val( 2p) 1.22217 -0.12352 10 C 1 pz Ryd( 3p) 0.00111 0.65106 11 C 1 dxy Ryd( 3d) 0.00036 1.88395 12 C 1 dxz Ryd( 3d) 0.00071 2.05508 13 C 1 dyz Ryd( 3d) 0.00105 2.17709 14 C 1 dx2y2 Ryd( 3d) 0.00119 2.20675 15 C 1 dz2 Ryd( 3d) 0.00064 2.07295 16 C 2 s Cor( 1s) 2.00000 -10.69805 17 C 2 s Val( 2s) 0.79510 -0.12883 18 C 2 s Ryd( 3s) 0.00438 1.32636 19 C 2 s Ryd( 4s) 0.00034 3.48326 20 C 2 px Val( 2p) 0.74813 -0.09751 21 C 2 px Ryd( 3p) 0.00436 0.63634 22 C 2 py Val( 2p) 0.80171 -0.01166 23 C 2 py Ryd( 3p) 0.00485 0.83417 24 C 2 pz Val( 2p) 0.75647 0.04723 25 C 2 pz Ryd( 3p) 0.01878 0.76603 26 C 2 dxy Ryd( 3d) 0.00160 2.04339 27 C 2 dxz Ryd( 3d) 0.00187 2.33152 28 C 2 dyz Ryd( 3d) 0.00409 2.53781 29 C 2 dx2y2 Ryd( 3d) 0.00122 2.25120 30 C 2 dz2 Ryd( 3d) 0.00202 2.41949 31 O 3 s Cor( 1s) 2.00000 -19.69997 32 O 3 s Val( 2s) 1.62880 -0.83113 33 O 3 s Ryd( 3s) 0.00198 1.77532 34 O 3 s Ryd( 4s) 0.00005 3.92932 35 O 3 px Val( 2p) 1.77486 -0.40560 36 O 3 px Ryd( 3p) 0.00128 1.14625 37 O 3 py Val( 2p) 1.44990 -0.36585 38 O 3 py Ryd( 3p) 0.00149 1.56540 39 O 3 pz Val( 2p) 1.76709 -0.41964 40 O 3 pz Ryd( 3p) 0.00137 1.26415 41 O 3 dxy Ryd( 3d) 0.00029 2.07913 42 O 3 dxz Ryd( 3d) 0.00200 1.97345 43 O 3 dyz Ryd( 3d) 0.00276 2.52095 44 O 3 dx2y2 Ryd( 3d) 0.00081 2.29307 45 O 3 dz2 Ryd( 3d) 0.00210 2.04251 46 C 4 s Cor( 1s) 2.00000 -10.69805 47 C 4 s Val( 2s) 0.79510 -0.12883 48 C 4 s Ryd( 3s) 0.00438 1.32636 49 C 4 s Ryd( 4s) 0.00034 3.48326 50 C 4 px Val( 2p) 0.74813 -0.09751 51 C 4 px Ryd( 3p) 0.00436 0.63634 52 C 4 py Val( 2p) 0.80171 -0.01166 53 C 4 py Ryd( 3p) 0.00485 0.83417 54 C 4 pz Val( 2p) 0.75647 0.04723 55 C 4 pz Ryd( 3p) 0.01878 0.76603 56 C 4 dxy Ryd( 3d) 0.00160 2.04339 57 C 4 dxz Ryd( 3d) 0.00187 2.33152 58 C 4 dyz Ryd( 3d) 0.00409 2.53781 59 C 4 dx2y2 Ryd( 3d) 0.00122 2.25120 60 C 4 dz2 Ryd( 3d) 0.00202 2.41949 61 C 5 s Cor( 1s) 1.99999 -10.56489 62 C 5 s Val( 2s) 1.14043 -0.24794 63 C 5 s Ryd( 3s) 0.00025 1.35146 64 C 5 s Ryd( 4s) 0.00002 4.23486 65 C 5 px Val( 2p) 1.26176 -0.13243 66 C 5 px Ryd( 3p) 0.00059 0.66177 67 C 5 py Val( 2p) 1.16823 -0.11768 68 C 5 py Ryd( 3p) 0.00134 0.62900 69 C 5 pz Val( 2p) 1.22217 -0.12352 70 C 5 pz Ryd( 3p) 0.00111 0.65106 71 C 5 dxy Ryd( 3d) 0.00036 1.88395 72 C 5 dxz Ryd( 3d) 0.00071 2.05508 73 C 5 dyz Ryd( 3d) 0.00105 2.17709 74 C 5 dx2y2 Ryd( 3d) 0.00119 2.20675 75 C 5 dz2 Ryd( 3d) 0.00064 2.07295 76 H 6 s Val( 1s) 0.73179 0.11852 77 H 6 s Ryd( 2s) 0.00072 0.68265 78 H 7 s Val( 1s) 0.73300 0.10121 79 H 7 s Ryd( 2s) 0.00062 0.68316 80 H 8 s Val( 1s) 0.73111 0.10094 81 H 8 s Ryd( 2s) 0.00062 0.68346 82 O 9 s Cor( 1s) 2.00000 -19.64664 83 O 9 s Val( 2s) 1.69481 -0.76310 84 O 9 s Ryd( 3s) 0.00048 1.93973 85 O 9 s Ryd( 4s) 0.00007 3.63259 86 O 9 px Val( 2p) 1.40954 -0.29159 87 O 9 px Ryd( 3p) 0.00034 1.13531 88 O 9 py Val( 2p) 1.83771 -0.33772 89 O 9 py Ryd( 3p) 0.00194 1.23038 90 O 9 pz Val( 2p) 1.57796 -0.34255 91 O 9 pz Ryd( 3p) 0.00026 1.32899 92 O 9 dxy Ryd( 3d) 0.00069 1.91275 93 O 9 dxz Ryd( 3d) 0.00512 2.26196 94 O 9 dyz Ryd( 3d) 0.00417 2.13777 95 O 9 dx2y2 Ryd( 3d) 0.00077 1.92129 96 O 9 dz2 Ryd( 3d) 0.00614 2.41954 97 O 10 s Cor( 1s) 2.00000 -19.64664 98 O 10 s Val( 2s) 1.69481 -0.76310 99 O 10 s Ryd( 3s) 0.00048 1.93973 100 O 10 s Ryd( 4s) 0.00007 3.63259 101 O 10 px Val( 2p) 1.40954 -0.29159 102 O 10 px Ryd( 3p) 0.00034 1.13531 103 O 10 py Val( 2p) 1.83771 -0.33772 104 O 10 py Ryd( 3p) 0.00194 1.23038 105 O 10 pz Val( 2p) 1.57796 -0.34255 106 O 10 pz Ryd( 3p) 0.00026 1.32899 107 O 10 dxy Ryd( 3d) 0.00069 1.91275 108 O 10 dxz Ryd( 3d) 0.00512 2.26196 109 O 10 dyz Ryd( 3d) 0.00417 2.13777 110 O 10 dx2y2 Ryd( 3d) 0.00077 1.92129 111 O 10 dz2 Ryd( 3d) 0.00614 2.41954 112 H 11 s Val( 1s) 0.73179 0.11852 113 H 11 s Ryd( 2s) 0.00072 0.68265 114 H 12 s Val( 1s) 0.73300 0.10121 115 H 12 s Ryd( 2s) 0.00062 0.68316 116 H 13 s Val( 1s) 0.73111 0.10094 117 H 13 s Ryd( 2s) 0.00062 0.68346 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.79985 1.99999 4.79259 0.00726 6.79985 C 2 0.85508 2.00000 3.10141 0.04352 5.14492 O 3 -0.63477 2.00000 6.62065 0.01412 8.63477 C 4 0.85508 2.00000 3.10141 0.04352 5.14492 C 5 -0.79985 1.99999 4.79259 0.00726 6.79985 H 6 0.26749 0.00000 0.73179 0.00072 0.73251 H 7 0.26638 0.00000 0.73300 0.00062 0.73362 H 8 0.26827 0.00000 0.73111 0.00062 0.73173 O 9 -0.53999 2.00000 6.52001 0.01997 8.53999 O 10 -0.53999 2.00000 6.52001 0.01997 8.53999 H 11 0.26749 0.00000 0.73179 0.00072 0.73251 H 12 0.26638 0.00000 0.73300 0.00062 0.73362 H 13 0.26827 0.00000 0.73111 0.00062 0.73173 ==================================================================== * Total * 0.00000 13.99998 39.84048 0.15954 54.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 39.84048 ( 99.6012% of 40) Natural Minimal Basis 53.84046 ( 99.7045% of 54) Natural Rydberg Basis 0.15954 ( 0.2955% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.65) C 2 [core]2s( 0.80)2p( 2.31)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.63)2p( 4.99)3d( 0.01) C 4 [core]2s( 0.80)2p( 2.31)3p( 0.03)3d( 0.01) C 5 [core]2s( 1.14)2p( 3.65) H 6 1s( 0.73) H 7 1s( 0.73) H 8 1s( 0.73) O 9 [core]2s( 1.69)2p( 4.83)3d( 0.02) O 10 [core]2s( 1.69)2p( 4.83)3d( 0.02) H 11 1s( 0.73) H 12 1s( 0.73) H 13 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.60248 2.39752 7 12 0 8 5 6 2 2 1.89 51.60248 2.39752 7 12 0 8 5 6 3 2 1.88 51.60248 2.39752 7 12 0 8 5 6 4 2 1.84 53.18604 0.81396 7 14 0 6 1 4 5 2 1.80 53.19812 0.80188 7 14 0 6 0 4 6 2 1.45 53.19812 0.80188 7 14 0 6 0 4 7 2 1.44 52.43748 1.56252 7 13 0 7 0 4 8 2 1.43 52.43748 1.56252 7 13 0 7 0 4 9 2 1.42 52.10006 1.89994 7 12 0 8 0 4 10 2 1.41 52.10006 1.89994 7 12 0 8 0 4 11 2 1.80 53.19812 0.80188 7 14 0 6 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 39.19814 ( 97.995% of 40) ================== ============================= Total Lewis 53.19812 ( 98.515% of 54) ----------------------------------------------------- Valence non-Lewis 0.70472 ( 1.305% of 54) Rydberg non-Lewis 0.09716 ( 0.180% of 54) ================== ============================= Total non-Lewis 0.80188 ( 1.485% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.94984) LP ( 1) O 3 s( 36.07%)p 1.77( 63.85%)d 0.00( 0.09%) 0.0000 0.6005 -0.0027 -0.0014 0.0000 0.0000 0.0000 0.0000 0.7990 0.0003 -0.0041 0.0000 0.0000 -0.0044 -0.0291 9. (1.80003) 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 0.9677 0.0005 0.2500 0.0004 0.0000 0.0000 0.0000 -0.0320 -0.0104 0.0000 0.0000 10. (1.97681) LP ( 1) O 9 s( 56.23%)p 0.78( 43.70%)d 0.00( 0.07%) 0.0000 0.7498 0.0080 -0.0008 0.2514 0.0003 0.0193 -0.0001 -0.6111 0.0012 0.0001 0.0161 0.0011 -0.0017 -0.0206 11. (1.84375) LP ( 2) O 9 s( 0.08%)p99.99( 99.66%)d 3.37( 0.26%) 0.0000 0.0276 -0.0027 -0.0004 0.0407 0.0008 -0.9973 -0.0093 0.0189 -0.0012 0.0190 0.0011 -0.0472 -0.0003 0.0027 12. (1.97681) LP ( 1) O 10 s( 56.23%)p 0.78( 43.70%)d 0.00( 0.07%) 0.0000 0.7498 0.0080 -0.0008 -0.2514 -0.0003 -0.0193 0.0001 -0.6111 0.0012 0.0001 -0.0161 -0.0011 -0.0017 -0.0206 13. (1.84375) LP ( 2) O 10 s( 0.08%)p99.99( 99.66%)d 3.37( 0.26%) 0.0000 0.0276 -0.0027 -0.0004 -0.0407 -0.0008 0.9973 0.0093 0.0189 -0.0012 0.0190 -0.0011 0.0472 -0.0003 0.0027 14. (1.98838) BD ( 1) C 1- C 2 ( 51.11%) 0.7149* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.07%) 0.0000 0.5102 -0.0068 -0.0025 -0.1713 -0.0027 -0.6828 -0.0097 -0.4932 -0.0058 0.0071 0.0034 0.0211 -0.0135 -0.0019 ( 48.89%) 0.6992* C 2 s( 39.94%)p 1.50( 60.01%)d 0.00( 0.05%) 0.0000 0.6315 0.0237 -0.0057 0.1387 0.0000 0.6314 -0.0097 0.4265 -0.0151 0.0082 0.0015 0.0204 -0.0043 0.0027 15. (1.98635) BD ( 1) C 1- H 11 ( 63.29%) 0.7956* C 1 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 0.5035 0.0008 0.0006 -0.2587 0.0052 0.7242 0.0031 -0.3926 0.0112 -0.0116 0.0094 -0.0183 -0.0126 -0.0013 ( 36.71%) 0.6059* H 11 s(100.00%) 1.0000 0.0003 16. (1.97658) BD ( 1) C 1- H 12 ( 63.08%) 0.7942* C 1 s( 24.41%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 0.4940 0.0011 0.0008 -0.4120 0.0042 -0.0778 0.0128 0.7611 0.0005 0.0069 -0.0197 -0.0072 0.0042 0.0161 ( 36.92%) 0.6077* H 12 s(100.00%) 1.0000 0.0005 17. (1.97439) BD ( 1) C 1- H 13 ( 63.13%) 0.7945* C 1 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 0.4919 0.0016 0.0009 0.8561 -0.0038 0.0447 0.0124 0.1488 0.0048 -0.0034 0.0061 0.0020 0.0234 -0.0129 ( 36.87%) 0.6072* H 13 s(100.00%) 1.0000 0.0004 18. (1.98930) BD ( 1) C 2- O 3 ( 29.49%) 0.5431* C 2 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.5065 0.0002 0.0080 0.1737 -0.0010 -0.7714 -0.0125 0.3384 0.0335 -0.0162 0.0051 -0.0354 -0.0254 -0.0109 ( 70.51%) 0.8397* O 3 s( 31.94%)p 2.13( 67.94%)d 0.00( 0.12%) 0.0000 0.5651 -0.0024 0.0013 -0.1768 -0.0051 0.6840 0.0021 -0.4245 0.0052 -0.0079 0.0063 -0.0284 -0.0151 0.0102 19. (1.99769) BD ( 1) C 2- O 10 ( 33.60%) 0.5796* C 2 s( 34.39%)p 1.90( 65.47%)d 0.00( 0.14%) 0.0000 0.5853 -0.0358 0.0051 -0.2669 -0.0293 -0.0130 0.0081 -0.7609 -0.0589 0.0016 0.0193 0.0032 0.0089 0.0304 ( 66.40%) 0.8149* O 10 s( 43.57%)p 1.29( 56.03%)d 0.01( 0.40%) 0.0000 0.6599 -0.0137 0.0015 0.3283 -0.0044 -0.0177 0.0007 0.6724 -0.0094 -0.0008 0.0399 -0.0026 0.0110 0.0478 20. (1.99089) BD ( 2) C 2- O 10 ( 32.86%) 0.5732* C 2 s( 0.04%)p99.99( 99.67%)d 6.92( 0.29%) 0.0000 0.0199 -0.0042 0.0002 -0.9355 0.0255 -0.0471 -0.0060 0.3444 -0.0127 0.0025 0.0386 0.0011 0.0200 -0.0310 ( 67.14%) 0.8194* O 10 s( 0.09%)p99.99( 99.53%)d 4.08( 0.38%) 0.0000 0.0305 -0.0006 0.0005 -0.9074 0.0057 -0.0457 -0.0006 0.4119 -0.0037 -0.0007 -0.0422 -0.0030 -0.0209 0.0398 21. (1.98930) BD ( 1) O 3- C 4 ( 70.51%) 0.8397* O 3 s( 31.94%)p 2.13( 67.94%)d 0.00( 0.12%) 0.0000 0.5651 -0.0024 0.0013 0.1768 0.0051 -0.6840 -0.0021 -0.4245 0.0052 -0.0079 -0.0063 0.0284 -0.0151 0.0102 ( 29.49%) 0.5431* C 4 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.5065 0.0002 0.0080 -0.1737 0.0010 0.7714 0.0125 0.3384 0.0335 -0.0162 -0.0051 0.0354 -0.0254 -0.0109 22. (1.98838) BD ( 1) C 4- C 5 ( 48.89%) 0.6992* C 4 s( 39.94%)p 1.50( 60.01%)d 0.00( 0.05%) 0.0000 0.6315 0.0237 -0.0057 -0.1387 0.0000 -0.6314 0.0097 0.4265 -0.0151 0.0082 -0.0015 -0.0204 -0.0043 0.0027 ( 51.11%) 0.7149* C 5 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.07%) 0.0000 0.5102 -0.0068 -0.0025 0.1713 0.0027 0.6828 0.0097 -0.4932 -0.0058 0.0071 -0.0034 -0.0211 -0.0135 -0.0019 23. (1.99769) BD ( 1) C 4- O 9 ( 33.60%) 0.5796* C 4 s( 34.39%)p 1.90( 65.47%)d 0.00( 0.14%) 0.0000 0.5853 -0.0358 0.0051 0.2669 0.0293 0.0130 -0.0081 -0.7609 -0.0589 0.0016 -0.0193 -0.0032 0.0089 0.0304 ( 66.40%) 0.8149* O 9 s( 43.57%)p 1.29( 56.03%)d 0.01( 0.40%) 0.0000 0.6599 -0.0137 0.0015 -0.3283 0.0044 0.0177 -0.0007 0.6724 -0.0094 -0.0008 -0.0399 0.0026 0.0110 0.0478 24. (1.99089) BD ( 2) C 4- O 9 ( 32.86%) 0.5732* C 4 s( 0.04%)p99.99( 99.67%)d 6.92( 0.29%) 0.0000 0.0199 -0.0042 0.0002 0.9355 -0.0255 0.0471 0.0060 0.3444 -0.0127 0.0025 -0.0386 -0.0011 0.0200 -0.0310 ( 67.14%) 0.8194* O 9 s( 0.09%)p99.99( 99.53%)d 4.08( 0.38%) 0.0000 0.0305 -0.0006 0.0005 0.9074 -0.0057 0.0457 0.0006 0.4119 -0.0037 -0.0007 0.0422 0.0030 -0.0209 0.0398 25. (1.98635) BD ( 1) C 5- H 6 ( 63.29%) 0.7956* C 5 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 0.5035 0.0008 0.0006 0.2587 -0.0052 -0.7242 -0.0031 -0.3926 0.0112 -0.0116 -0.0094 0.0183 -0.0126 -0.0013 ( 36.71%) 0.6059* H 6 s(100.00%) 1.0000 0.0003 26. (1.97658) BD ( 1) C 5- H 7 ( 63.08%) 0.7942* C 5 s( 24.41%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 0.4940 0.0011 0.0008 0.4120 -0.0042 0.0778 -0.0128 0.7611 0.0005 0.0069 0.0197 0.0072 0.0042 0.0161 ( 36.92%) 0.6077* H 7 s(100.00%) 1.0000 0.0005 27. (1.97439) BD ( 1) C 5- H 8 ( 63.13%) 0.7945* C 5 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 0.4919 0.0016 0.0009 -0.8561 0.0038 -0.0447 -0.0124 0.1488 0.0048 -0.0034 -0.0061 -0.0020 0.0234 -0.0129 ( 36.87%) 0.6072* H 8 s(100.00%) 1.0000 0.0004 ---------------- non-Lewis ---------------------------------------------------- 28. (0.05138) BD*( 1) C 1- C 2 ( 48.89%) 0.6992* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.07%) 0.0000 -0.5102 0.0068 0.0025 0.1713 0.0027 0.6828 0.0097 0.4932 0.0058 -0.0071 -0.0034 -0.0211 0.0135 0.0019 ( 51.11%) -0.7149* C 2 s( 39.94%)p 1.50( 60.01%)d 0.00( 0.05%) 0.0000 -0.6315 -0.0237 0.0057 -0.1387 0.0000 -0.6314 0.0097 -0.4265 0.0151 -0.0082 -0.0015 -0.0204 0.0043 -0.0027 29. (0.00415) BD*( 1) C 1- H 11 ( 36.71%) 0.6059* C 1 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 -0.5035 -0.0008 -0.0006 0.2587 -0.0052 -0.7242 -0.0031 0.3926 -0.0112 0.0116 -0.0094 0.0183 0.0126 0.0013 ( 63.29%) -0.7956* H 11 s(100.00%) -1.0000 -0.0003 30. (0.00502) BD*( 1) C 1- H 12 ( 36.92%) 0.6077* C 1 s( 24.41%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 -0.4940 -0.0011 -0.0008 0.4120 -0.0042 0.0778 -0.0128 -0.7611 -0.0005 -0.0069 0.0197 0.0072 -0.0042 -0.0161 ( 63.08%) -0.7942* H 12 s(100.00%) -1.0000 -0.0005 31. (0.00496) BD*( 1) C 1- H 13 ( 36.87%) 0.6072* C 1 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 -0.4919 -0.0016 -0.0009 -0.8561 0.0038 -0.0447 -0.0124 -0.1488 -0.0048 0.0034 -0.0061 -0.0020 -0.0234 0.0129 ( 63.13%) -0.7945* H 13 s(100.00%) -1.0000 -0.0004 32. (0.12394) BD*( 1) C 2- O 3 ( 70.51%) 0.8397* C 2 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.5065 0.0002 0.0080 0.1737 -0.0010 -0.7714 -0.0125 0.3384 0.0335 -0.0162 0.0051 -0.0354 -0.0254 -0.0109 ( 29.49%) -0.5431* O 3 s( 31.94%)p 2.13( 67.94%)d 0.00( 0.12%) 0.0000 0.5651 -0.0024 0.0013 -0.1768 -0.0051 0.6840 0.0021 -0.4245 0.0052 -0.0079 0.0063 -0.0284 -0.0151 0.0102 33. (0.01948) BD*( 1) C 2- O 10 ( 66.40%) 0.8149* C 2 s( 34.39%)p 1.90( 65.47%)d 0.00( 0.14%) 0.0000 0.5853 -0.0358 0.0051 -0.2669 -0.0293 -0.0130 0.0081 -0.7609 -0.0589 0.0016 0.0193 0.0032 0.0089 0.0304 ( 33.60%) -0.5796* O 10 s( 43.57%)p 1.29( 56.03%)d 0.01( 0.40%) 0.0000 0.6599 -0.0137 0.0015 0.3283 -0.0044 -0.0177 0.0007 0.6724 -0.0094 -0.0008 0.0399 -0.0026 0.0110 0.0478 34. (0.14344) BD*( 2) C 2- O 10 ( 67.14%) 0.8194* C 2 s( 0.04%)p99.99( 99.67%)d 6.92( 0.29%) 0.0000 -0.0199 0.0042 -0.0002 0.9355 -0.0255 0.0471 0.0060 -0.3444 0.0127 -0.0025 -0.0386 -0.0011 -0.0200 0.0310 ( 32.86%) -0.5732* O 10 s( 0.09%)p99.99( 99.53%)d 4.08( 0.38%) 0.0000 -0.0305 0.0006 -0.0005 0.9074 -0.0057 0.0457 0.0006 -0.4119 0.0037 0.0007 0.0422 0.0030 0.0209 -0.0398 35. (0.12394) BD*( 1) O 3- C 4 ( 29.49%) 0.5431* O 3 s( 31.94%)p 2.13( 67.94%)d 0.00( 0.12%) 0.0000 -0.5651 0.0024 -0.0013 -0.1768 -0.0051 0.6840 0.0021 0.4245 -0.0052 0.0079 0.0063 -0.0284 0.0151 -0.0102 ( 70.51%) -0.8397* C 4 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 -0.5065 -0.0002 -0.0080 0.1737 -0.0010 -0.7714 -0.0125 -0.3384 -0.0335 0.0162 0.0051 -0.0354 0.0254 0.0109 36. (0.05138) BD*( 1) C 4- C 5 ( 51.11%) 0.7149* C 4 s( 39.94%)p 1.50( 60.01%)d 0.00( 0.05%) 0.0000 0.6315 0.0237 -0.0057 -0.1387 0.0000 -0.6314 0.0097 0.4265 -0.0151 0.0082 -0.0015 -0.0204 -0.0043 0.0027 ( 48.89%) -0.6992* C 5 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.07%) 0.0000 0.5102 -0.0068 -0.0025 0.1713 0.0027 0.6828 0.0097 -0.4932 -0.0058 0.0071 -0.0034 -0.0211 -0.0135 -0.0019 37. (0.01948) BD*( 1) C 4- O 9 ( 66.40%) 0.8149* C 4 s( 34.39%)p 1.90( 65.47%)d 0.00( 0.14%) 0.0000 0.5853 -0.0358 0.0051 0.2669 0.0293 0.0130 -0.0081 -0.7609 -0.0589 0.0016 -0.0193 -0.0032 0.0089 0.0304 ( 33.60%) -0.5796* O 9 s( 43.57%)p 1.29( 56.03%)d 0.01( 0.40%) 0.0000 0.6599 -0.0137 0.0015 -0.3283 0.0044 0.0177 -0.0007 0.6724 -0.0094 -0.0008 -0.0399 0.0026 0.0110 0.0478 38. (0.14344) BD*( 2) C 4- O 9 ( 67.14%) 0.8194* C 4 s( 0.04%)p99.99( 99.67%)d 6.92( 0.29%) 0.0000 -0.0199 0.0042 -0.0002 -0.9355 0.0255 -0.0471 -0.0060 -0.3444 0.0127 -0.0025 0.0386 0.0011 -0.0200 0.0310 ( 32.86%) -0.5732* O 9 s( 0.09%)p99.99( 99.53%)d 4.08( 0.38%) 0.0000 -0.0305 0.0006 -0.0005 -0.9074 0.0057 -0.0457 -0.0006 -0.4119 0.0037 0.0007 -0.0422 -0.0030 0.0209 -0.0398 39. (0.00415) BD*( 1) C 5- H 6 ( 36.71%) 0.6059* C 5 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 -0.5035 -0.0008 -0.0006 -0.2587 0.0052 0.7242 0.0031 0.3926 -0.0112 0.0116 0.0094 -0.0183 0.0126 0.0013 ( 63.29%) -0.7956* H 6 s(100.00%) -1.0000 -0.0003 40. (0.00502) BD*( 1) C 5- H 7 ( 36.92%) 0.6077* C 5 s( 24.41%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 -0.4940 -0.0011 -0.0008 -0.4120 0.0042 -0.0778 0.0128 -0.7611 -0.0005 -0.0069 -0.0197 -0.0072 -0.0042 -0.0161 ( 63.08%) -0.7942* H 7 s(100.00%) -1.0000 -0.0005 41. (0.00496) BD*( 1) C 5- H 8 ( 36.87%) 0.6072* C 5 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 -0.4919 -0.0016 -0.0009 0.8561 -0.0038 0.0447 0.0124 -0.1488 -0.0048 0.0034 0.0061 0.0020 -0.0234 0.0129 ( 63.13%) -0.7945* H 8 s(100.00%) -1.0000 -0.0004 42. (0.00177) RY ( 1) C 1 s( 0.63%)p99.99( 97.76%)d 2.54( 1.61%) 0.0000 -0.0015 0.0795 -0.0034 -0.0061 -0.4074 0.0064 0.6290 -0.0102 -0.6447 0.0432 0.0410 0.0636 0.0606 0.0696 43. (0.00051) RY ( 2) C 1 s( 34.36%)p 1.50( 51.49%)d 0.41( 14.15%) 0.0000 -0.0062 0.5861 -0.0073 0.0001 0.2723 -0.0111 0.5442 -0.0062 0.3801 -0.0247 -0.1601 0.0760 -0.2570 -0.2084 44. (0.00036) RY ( 3) C 1 s( 0.37%)p99.99( 69.41%)d82.33( 30.22%) 0.0000 -0.0012 0.0519 -0.0313 -0.0152 -0.7010 -0.0027 0.0001 0.0067 0.4499 0.2793 0.2761 -0.0782 0.1117 -0.3597 45. (0.00013) RY ( 4) C 1 s( 29.80%)p 0.43( 12.81%)d 1.93( 57.40%) 0.0000 0.0053 0.5314 -0.1246 -0.0028 -0.0494 0.0226 -0.3381 -0.0016 -0.1040 0.3223 -0.0210 0.5895 0.2551 0.2388 46. (0.00006) RY ( 5) C 1 s( 10.97%)p 2.72( 29.87%)d 5.40( 59.16%) 47. (0.00003) RY ( 6) C 1 s( 13.93%)p 1.58( 21.95%)d 4.60( 64.12%) 48. (0.00001) RY ( 7) C 1 s( 28.53%)p 0.12( 3.38%)d 2.39( 68.09%) 49. (0.00001) RY ( 8) C 1 s( 5.15%)p 0.41( 2.10%)d18.01( 92.75%) 50. (0.00000) RY ( 9) C 1 s( 52.68%)p 0.18( 9.64%)d 0.72( 37.67%) 51. (0.00000) RY (10) C 1 s( 23.60%)p 0.08( 1.88%)d 3.16( 74.52%) 52. (0.02048) RY ( 1) C 2 s( 10.06%)p 8.87( 89.23%)d 0.07( 0.71%) 0.0000 0.0304 0.3143 0.0299 -0.0293 0.3115 0.0301 -0.1078 -0.0647 0.8819 -0.0289 -0.0087 -0.0674 -0.0329 -0.0237 53. (0.00797) RY ( 2) C 2 s( 8.10%)p 5.37( 43.50%)d 5.97( 48.39%) 0.0000 0.0105 0.2802 -0.0491 -0.0042 0.0020 -0.0386 0.6568 0.0091 0.0454 0.3096 -0.0544 0.5945 0.0945 0.1505 54. (0.00344) RY ( 3) C 2 s( 4.18%)p10.71( 44.74%)d12.23( 51.09%) 0.0000 -0.0050 0.2022 0.0298 -0.0286 -0.4404 0.0238 0.4930 0.0163 0.0936 -0.1761 -0.1060 -0.6227 -0.0511 0.2799 55. (0.00264) RY ( 4) C 2 s( 2.16%)p 4.29( 9.28%)d40.92( 88.55%) 0.0000 -0.0003 0.1446 0.0270 0.0450 0.1594 0.0034 0.2424 -0.0103 -0.0807 -0.3900 0.6817 -0.0570 0.4274 -0.2878 56. (0.00170) RY ( 5) C 2 s( 6.50%)p 9.43( 61.31%)d 4.95( 32.19%) 0.0000 0.0045 0.2008 0.1571 0.0115 0.6876 -0.0002 0.1832 -0.0146 -0.3261 0.3468 -0.0686 -0.4115 -0.1601 -0.0440 57. (0.00097) RY ( 6) C 2 s( 0.97%)p 8.18( 7.93%)d94.03( 91.10%) 0.0000 -0.0089 -0.0176 0.0964 0.0077 0.1200 -0.0154 -0.2514 0.0280 -0.0244 0.1461 0.1595 -0.0448 0.4950 0.7856 58. (0.00039) RY ( 7) C 2 s( 45.50%)p 0.18( 8.20%)d 1.02( 46.30%) 0.0000 -0.0051 0.4814 0.4725 -0.0171 0.0601 -0.0111 -0.1566 -0.0056 -0.2311 -0.5462 -0.2448 0.2507 -0.1458 0.1439 59. (0.00020) RY ( 8) C 2 s( 80.72%)p 0.14( 11.00%)d 0.10( 8.28%) 0.0000 -0.0031 -0.5792 0.6869 0.0053 0.0661 0.0222 0.2598 0.0180 0.1930 -0.0299 0.1649 0.0702 -0.2055 0.0870 60. (0.00011) RY ( 9) C 2 s( 35.29%)p 0.68( 23.83%)d 1.16( 40.88%) 0.0000 -0.0061 0.3475 0.4818 0.0061 -0.4272 -0.0045 -0.2358 -0.0094 -0.0072 0.5249 0.1897 -0.0665 0.1227 -0.2789 61. (0.00001) RY (10) C 2 s( 6.48%)p 0.26( 1.71%)d14.16( 91.80%) 62. (0.00297) RY ( 1) O 3 s( 60.71%)p 0.61( 36.93%)d 0.04( 2.37%) 0.0000 0.0093 0.7785 0.0303 0.0000 0.0000 0.0000 0.0000 0.0014 -0.6077 0.0214 0.0000 0.0000 0.0611 0.1396 63. (0.00201) RY ( 2) O 3 s( 0.00%)p 1.00( 94.44%)d 0.06( 5.56%) 0.0000 0.0000 0.0000 0.0000 -0.0031 0.5633 0.0109 0.7918 0.0000 0.0000 0.0000 -0.0632 0.2271 0.0000 0.0000 64. (0.00087) RY ( 3) O 3 s( 0.00%)p 1.00( 92.21%)d 0.08( 7.79%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.8044 -0.0018 -0.5244 0.0000 0.0000 0.0000 -0.1764 -0.2162 0.0000 0.0000 65. (0.00061) RY ( 4) O 3 s( 40.25%)p 0.99( 39.72%)d 0.50( 20.03%) 0.0000 -0.0086 0.5849 -0.2456 0.0000 0.0000 0.0000 0.0000 -0.0060 0.6302 0.0166 0.0000 0.0000 -0.2908 -0.3398 66. (0.00011) RY ( 5) O 3 s( 0.51%)p 0.65( 0.33%)d99.99( 99.17%) 0.0000 -0.0012 0.0710 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0566 -0.8321 0.0000 0.0000 0.4926 -0.2378 67. (0.00003) RY ( 6) O 3 s( 0.00%)p 1.00( 8.77%)d10.40( 91.23%) 68. (0.00002) RY ( 7) O 3 s( 4.03%)p 4.88( 19.70%)d18.91( 76.27%) 69. (0.00001) RY ( 8) O 3 s( 5.19%)p 0.12( 0.65%)d18.13( 94.16%) 70. (0.00001) RY ( 9) O 3 s( 0.00%)p 1.00( 4.85%)d19.60( 95.15%) 71. (0.00000) RY (10) O 3 s( 89.37%)p 0.03( 2.78%)d 0.09( 7.84%) 72. (0.02048) RY ( 1) C 4 s( 10.06%)p 8.87( 89.23%)d 0.07( 0.71%) 0.0000 0.0304 0.3143 0.0299 0.0293 -0.3115 -0.0301 0.1078 -0.0647 0.8819 -0.0289 0.0087 0.0674 -0.0329 -0.0237 73. (0.00797) RY ( 2) C 4 s( 8.10%)p 5.37( 43.50%)d 5.97( 48.39%) 0.0000 0.0105 0.2802 -0.0491 0.0042 -0.0020 0.0386 -0.6568 0.0091 0.0454 0.3096 0.0544 -0.5945 0.0945 0.1505 74. (0.00344) RY ( 3) C 4 s( 4.18%)p10.71( 44.74%)d12.23( 51.09%) 0.0000 -0.0050 0.2022 0.0298 0.0286 0.4404 -0.0238 -0.4930 0.0163 0.0936 -0.1761 0.1060 0.6227 -0.0511 0.2799 75. (0.00264) RY ( 4) C 4 s( 2.16%)p 4.29( 9.28%)d40.92( 88.55%) 0.0000 -0.0003 0.1446 0.0270 -0.0450 -0.1594 -0.0034 -0.2424 -0.0103 -0.0807 -0.3900 -0.6817 0.0570 0.4274 -0.2878 76. (0.00170) RY ( 5) C 4 s( 6.50%)p 9.43( 61.31%)d 4.95( 32.19%) 0.0000 0.0045 0.2008 0.1571 -0.0115 -0.6876 0.0002 -0.1832 -0.0146 -0.3261 0.3468 0.0686 0.4115 -0.1601 -0.0440 77. (0.00097) RY ( 6) C 4 s( 0.97%)p 8.18( 7.93%)d94.03( 91.10%) 0.0000 -0.0089 -0.0176 0.0964 -0.0077 -0.1200 0.0154 0.2514 0.0280 -0.0244 0.1461 -0.1595 0.0448 0.4950 0.7856 78. (0.00039) RY ( 7) C 4 s( 45.50%)p 0.18( 8.20%)d 1.02( 46.30%) 0.0000 -0.0051 0.4814 0.4725 0.0171 -0.0601 0.0111 0.1566 -0.0056 -0.2311 -0.5462 0.2448 -0.2507 -0.1458 0.1439 79. (0.00020) RY ( 8) C 4 s( 80.72%)p 0.14( 11.00%)d 0.10( 8.28%) 0.0000 -0.0031 -0.5792 0.6869 -0.0053 -0.0661 -0.0222 -0.2598 0.0180 0.1930 -0.0299 -0.1649 -0.0702 -0.2055 0.0870 80. (0.00011) RY ( 9) C 4 s( 35.29%)p 0.68( 23.83%)d 1.16( 40.88%) 0.0000 -0.0061 0.3475 0.4818 -0.0061 0.4272 0.0045 0.2358 -0.0094 -0.0072 0.5249 -0.1897 0.0665 0.1227 -0.2789 81. (0.00001) RY (10) C 4 s( 6.48%)p 0.26( 1.71%)d14.16( 91.80%) 82. (0.00177) RY ( 1) C 5 s( 0.63%)p99.99( 97.76%)d 2.54( 1.61%) 0.0000 -0.0015 0.0795 -0.0034 0.0061 0.4074 -0.0064 -0.6290 -0.0102 -0.6447 0.0432 -0.0410 -0.0636 0.0606 0.0696 83. (0.00051) RY ( 2) C 5 s( 34.36%)p 1.50( 51.49%)d 0.41( 14.15%) 0.0000 -0.0062 0.5861 -0.0073 -0.0001 -0.2723 0.0111 -0.5442 -0.0062 0.3801 -0.0247 0.1601 -0.0760 -0.2570 -0.2084 84. (0.00036) RY ( 3) C 5 s( 0.37%)p99.99( 69.41%)d82.33( 30.22%) 0.0000 -0.0012 0.0519 -0.0313 0.0152 0.7010 0.0027 -0.0001 0.0067 0.4499 0.2793 -0.2761 0.0782 0.1117 -0.3597 85. (0.00013) RY ( 4) C 5 s( 29.80%)p 0.43( 12.81%)d 1.93( 57.40%) 0.0000 0.0053 0.5314 -0.1246 0.0028 0.0494 -0.0226 0.3381 -0.0016 -0.1040 0.3223 0.0210 -0.5895 0.2551 0.2388 86. (0.00006) RY ( 5) C 5 s( 10.97%)p 2.72( 29.87%)d 5.40( 59.16%) 87. (0.00003) RY ( 6) C 5 s( 13.93%)p 1.58( 21.95%)d 4.60( 64.12%) 88. (0.00001) RY ( 7) C 5 s( 28.53%)p 0.12( 3.38%)d 2.39( 68.09%) 89. (0.00001) RY ( 8) C 5 s( 5.15%)p 0.41( 2.10%)d18.01( 92.75%) 90. (0.00000) RY ( 9) C 5 s( 52.68%)p 0.18( 9.64%)d 0.72( 37.67%) 91. (0.00000) RY (10) C 5 s( 23.60%)p 0.08( 1.88%)d 3.16( 74.52%) 92. (0.00072) RY ( 1) H 6 s(100.00%) -0.0003 1.0000 93. (0.00062) RY ( 1) H 7 s(100.00%) -0.0005 1.0000 94. (0.00062) RY ( 1) H 8 s(100.00%) -0.0004 1.0000 95. (0.00192) RY ( 1) O 9 s( 4.83%)p19.54( 94.38%)d 0.16( 0.79%) 0.0000 0.0035 0.1856 0.1177 -0.0038 -0.1369 -0.0101 0.9616 0.0081 0.0129 0.0120 0.0524 0.0141 0.0161 -0.0672 96. (0.00034) RY ( 2) O 9 s( 3.50%)p26.62( 93.05%)d 0.99( 3.45%) 0.0000 0.0014 0.1866 -0.0110 0.0067 0.8586 0.0043 0.0809 0.0097 0.4320 -0.0953 -0.0102 -0.1446 0.0288 -0.0596 97. (0.00012) RY ( 3) O 9 s( 6.84%)p 8.45( 57.80%)d 5.17( 35.36%) 0.0000 0.0179 0.1268 0.2280 -0.0206 -0.3654 0.0046 -0.1628 0.0409 0.6449 0.0435 0.4017 -0.0846 -0.0753 -0.4213 98. (0.00006) RY ( 4) O 9 s( 58.15%)p 0.27( 15.85%)d 0.45( 26.00%) 99. (0.00004) RY ( 5) O 9 s( 11.04%)p 0.97( 10.67%)d 7.09( 78.30%) 100. (0.00003) RY ( 6) O 9 s( 37.48%)p 0.08( 3.16%)d 1.58( 59.37%) 101. (0.00001) RY ( 7) O 9 s( 52.12%)p 0.12( 6.28%)d 0.80( 41.59%) 102. (0.00000) RY ( 8) O 9 s( 1.78%)p 4.17( 7.41%)d51.08( 90.82%) 103. (0.00000) RY ( 9) O 9 s( 15.84%)p 0.46( 7.27%)d 4.85( 76.89%) 104. (0.00000) RY (10) O 9 s( 8.46%)p 0.62( 5.21%)d10.20( 86.33%) 105. (0.00192) RY ( 1) O 10 s( 4.83%)p19.54( 94.38%)d 0.16( 0.79%) 0.0000 0.0035 0.1856 0.1177 0.0038 0.1369 0.0101 -0.9616 0.0081 0.0129 0.0120 -0.0524 -0.0141 0.0161 -0.0672 106. (0.00034) RY ( 2) O 10 s( 3.50%)p26.62( 93.05%)d 0.99( 3.45%) 0.0000 0.0014 0.1866 -0.0110 -0.0067 -0.8586 -0.0043 -0.0809 0.0097 0.4320 -0.0953 0.0102 0.1446 0.0288 -0.0596 107. (0.00012) RY ( 3) O 10 s( 6.84%)p 8.45( 57.80%)d 5.17( 35.36%) 0.0000 0.0179 0.1268 0.2280 0.0206 0.3654 -0.0046 0.1628 0.0409 0.6449 0.0435 -0.4017 0.0846 -0.0753 -0.4213 108. (0.00006) RY ( 4) O 10 s( 58.15%)p 0.27( 15.85%)d 0.45( 26.00%) 109. (0.00004) RY ( 5) O 10 s( 11.04%)p 0.97( 10.67%)d 7.09( 78.30%) 110. (0.00003) RY ( 6) O 10 s( 37.48%)p 0.08( 3.16%)d 1.58( 59.37%) 111. (0.00001) RY ( 7) O 10 s( 52.12%)p 0.12( 6.28%)d 0.80( 41.59%) 112. (0.00000) RY ( 8) O 10 s( 1.78%)p 4.17( 7.41%)d51.08( 90.82%) 113. (0.00000) RY ( 9) O 10 s( 15.84%)p 0.46( 7.27%)d 4.85( 76.89%) 114. (0.00000) RY (10) O 10 s( 8.46%)p 0.62( 5.21%)d10.20( 86.33%) 115. (0.00072) RY ( 1) H 11 s(100.00%) -0.0003 1.0000 116. (0.00062) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 117. (0.00062) RY ( 1) H 13 s(100.00%) -0.0004 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) O 3 -- -- 90.4 194.8 -- -- -- -- 10. LP ( 1) O 9 -- -- 157.6 5.4 -- -- -- -- 11. LP ( 2) O 9 -- -- 88.1 272.0 -- -- -- -- 12. LP ( 1) O 10 -- -- 157.6 185.4 -- -- -- -- 13. LP ( 2) O 10 -- -- 88.1 92.0 -- -- -- -- 14. BD ( 1) C 1- C 2 125.2 256.2 -- -- -- 56.0 77.4 1.5 18. BD ( 1) C 2- O 3 60.1 284.1 64.6 283.2 4.6 121.1 104.6 1.3 19. BD ( 1) C 2- O 10 157.4 178.6 160.7 182.8 3.6 25.5 357.1 3.0 20. BD ( 2) C 2- O 10 157.4 178.6 72.6 183.1 84.9 64.4 182.9 86.9 21. BD ( 1) O 3- C 4 119.9 284.1 121.1 284.6 1.3 64.6 103.2 4.6 22. BD ( 1) C 4- C 5 54.8 256.2 56.0 257.4 1.5 -- -- -- 23. BD ( 1) C 4- O 9 157.4 358.6 160.7 2.8 3.6 25.5 177.1 3.0 24. BD ( 2) C 4- O 9 157.4 358.6 72.6 3.1 84.9 64.4 2.9 86.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 3 28. BD*( 1) C 1- C 2 0.64 1.03 0.023 8. LP ( 1) O 3 33. BD*( 1) C 2- O 10 6.67 1.30 0.083 8. LP ( 1) O 3 34. BD*( 2) C 2- O 10 2.58 0.66 0.037 8. LP ( 1) O 3 36. BD*( 1) C 4- C 5 0.64 1.03 0.023 8. LP ( 1) O 3 37. BD*( 1) C 4- O 9 6.67 1.30 0.083 8. LP ( 1) O 3 38. BD*( 2) C 4- O 9 2.58 0.66 0.037 8. LP ( 1) O 3 52. RY ( 1) C 2 0.68 1.37 0.027 8. LP ( 1) O 3 54. RY ( 3) C 2 1.26 2.32 0.048 8. LP ( 1) O 3 72. RY ( 1) C 4 0.68 1.37 0.027 8. LP ( 1) O 3 74. RY ( 3) C 4 1.26 2.32 0.048 9. LP ( 2) O 3 28. BD*( 1) C 1- C 2 1.00 0.85 0.026 9. LP ( 2) O 3 33. BD*( 1) C 2- O 10 1.62 1.12 0.038 9. LP ( 2) O 3 34. BD*( 2) C 2- O 10 37.43 0.47 0.119 9. LP ( 2) O 3 36. BD*( 1) C 4- C 5 1.00 0.85 0.026 9. LP ( 2) O 3 37. BD*( 1) C 4- O 9 1.62 1.12 0.038 9. LP ( 2) O 3 38. BD*( 2) C 4- O 9 37.43 0.47 0.119 9. LP ( 2) O 3 55. RY ( 4) C 2 1.54 2.48 0.055 9. LP ( 2) O 3 75. RY ( 4) C 4 1.54 2.48 0.055 10. LP ( 1) O 9 35. BD*( 1) O 3- C 4 0.78 1.03 0.025 10. LP ( 1) O 9 36. BD*( 1) C 4- C 5 2.60 1.09 0.047 10. LP ( 1) O 9 72. RY ( 1) C 4 14.04 1.43 0.126 10. LP ( 1) O 9 98. RY ( 4) O 9 0.65 3.12 0.040 11. LP ( 2) O 9 35. BD*( 1) O 3- C 4 50.62 0.72 0.170 11. LP ( 2) O 9 36. BD*( 1) C 4- C 5 23.06 0.78 0.120 11. LP ( 2) O 9 73. RY ( 2) C 4 2.89 2.01 0.068 11. LP ( 2) O 9 74. RY ( 3) C 4 2.37 2.06 0.062 11. LP ( 2) O 9 100. RY ( 6) O 9 0.56 2.31 0.032 12. LP ( 1) O 10 28. BD*( 1) C 1- C 2 2.60 1.09 0.047 12. LP ( 1) O 10 32. BD*( 1) C 2- O 3 0.78 1.03 0.025 12. LP ( 1) O 10 52. RY ( 1) C 2 14.04 1.43 0.126 12. LP ( 1) O 10 108. RY ( 4) O 10 0.65 3.12 0.040 13. LP ( 2) O 10 28. BD*( 1) C 1- C 2 23.06 0.78 0.120 13. LP ( 2) O 10 32. BD*( 1) C 2- O 3 50.62 0.72 0.170 13. LP ( 2) O 10 53. RY ( 2) C 2 2.89 2.01 0.068 13. LP ( 2) O 10 54. RY ( 3) C 2 2.37 2.06 0.062 13. LP ( 2) O 10 110. RY ( 6) O 10 0.56 2.31 0.032 14. BD ( 1) C 1- C 2 35. BD*( 1) O 3- C 4 2.96 1.05 0.050 14. BD ( 1) C 1- C 2 62. RY ( 1) O 3 0.69 2.00 0.033 14. BD ( 1) C 1- C 2 63. RY ( 2) O 3 0.83 2.20 0.038 14. BD ( 1) C 1- C 2 105. RY ( 1) O 10 1.51 1.99 0.049 15. BD ( 1) C 1- H 11 32. BD*( 1) C 2- O 3 5.45 0.94 0.064 15. BD ( 1) C 1- H 11 33. BD*( 1) C 2- O 10 0.58 1.27 0.024 16. BD ( 1) C 1- H 12 33. BD*( 1) C 2- O 10 2.86 1.27 0.054 16. BD ( 1) C 1- H 12 34. BD*( 2) C 2- O 10 5.26 0.63 0.051 17. BD ( 1) C 1- H 13 33. BD*( 1) C 2- O 10 1.84 1.27 0.043 17. BD ( 1) C 1- H 13 34. BD*( 2) C 2- O 10 7.37 0.63 0.061 18. BD ( 1) C 2- O 3 29. BD*( 1) C 1- H 11 0.97 1.42 0.033 18. BD ( 1) C 2- O 3 36. BD*( 1) C 4- C 5 1.58 1.34 0.041 18. BD ( 1) C 2- O 3 38. BD*( 2) C 4- O 9 0.53 0.96 0.020 18. BD ( 1) C 2- O 3 42. RY ( 1) C 1 0.62 1.64 0.028 18. BD ( 1) C 2- O 3 72. RY ( 1) C 4 1.52 1.68 0.045 19. BD ( 1) C 2- O 10 28. BD*( 1) C 1- C 2 0.60 1.50 0.027 20. BD ( 2) C 2- O 10 30. BD*( 1) C 1- H 12 1.30 0.98 0.032 20. BD ( 2) C 2- O 10 31. BD*( 1) C 1- H 13 1.62 0.97 0.035 21. BD ( 1) O 3- C 4 28. BD*( 1) C 1- C 2 1.58 1.34 0.041 21. BD ( 1) O 3- C 4 34. BD*( 2) C 2- O 10 0.53 0.96 0.020 21. BD ( 1) O 3- C 4 39. BD*( 1) C 5- H 6 0.97 1.42 0.033 21. BD ( 1) O 3- C 4 52. RY ( 1) C 2 1.52 1.68 0.045 21. BD ( 1) O 3- C 4 82. RY ( 1) C 5 0.62 1.64 0.028 22. BD ( 1) C 4- C 5 32. BD*( 1) C 2- O 3 2.96 1.05 0.050 22. BD ( 1) C 4- C 5 62. RY ( 1) O 3 0.69 2.00 0.033 22. BD ( 1) C 4- C 5 63. RY ( 2) O 3 0.83 2.20 0.038 22. BD ( 1) C 4- C 5 95. RY ( 1) O 9 1.51 1.99 0.049 23. BD ( 1) C 4- O 9 36. BD*( 1) C 4- C 5 0.60 1.50 0.027 24. BD ( 2) C 4- O 9 40. BD*( 1) C 5- H 7 1.30 0.98 0.032 24. BD ( 2) C 4- O 9 41. BD*( 1) C 5- H 8 1.62 0.97 0.035 25. BD ( 1) C 5- H 6 35. BD*( 1) O 3- C 4 5.45 0.94 0.064 25. BD ( 1) C 5- H 6 37. BD*( 1) C 4- O 9 0.58 1.27 0.024 26. BD ( 1) C 5- H 7 37. BD*( 1) C 4- O 9 2.86 1.27 0.054 26. BD ( 1) C 5- H 7 38. BD*( 2) C 4- O 9 5.26 0.63 0.051 27. BD ( 1) C 5- H 8 37. BD*( 1) C 4- O 9 1.84 1.27 0.043 27. BD ( 1) C 5- H 8 38. BD*( 2) C 4- O 9 7.37 0.63 0.061 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H6O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.56489 2. CR ( 1) C 2 2.00000 -10.69805 3. CR ( 1) O 3 2.00000 -19.69997 4. CR ( 1) C 4 2.00000 -10.69805 5. CR ( 1) C 5 1.99999 -10.56489 6. CR ( 1) O 9 2.00000 -19.64664 7. CR ( 1) O 10 2.00000 -19.64664 8. LP ( 1) O 3 1.94984 -0.59564 33(v),37(v),34(v),38(v) 54(v),74(v),52(v),72(v) 28(v),36(v) 9. LP ( 2) O 3 1.80003 -0.40936 34(v),38(v),33(v),37(v) 55(v),75(v),28(v),36(v) 10. LP ( 1) O 9 1.97681 -0.64938 72(v),36(v),35(v),98(g) 11. LP ( 2) O 9 1.84375 -0.34125 35(v),36(v),73(v),74(v) 100(g) 12. LP ( 1) O 10 1.97681 -0.64938 52(v),28(v),32(v),108(g) 13. LP ( 2) O 10 1.84375 -0.34125 32(v),28(v),53(v),54(v) 110(g) 14. BD ( 1) C 1- C 2 1.98838 -0.67358 35(v),105(v),63(v),62(v) 15. BD ( 1) C 1- H 11 1.98635 -0.56455 32(v),33(v) 16. BD ( 1) C 1- H 12 1.97658 -0.56635 34(v),33(v) 17. BD ( 1) C 1- H 13 1.97439 -0.56521 34(v),33(v) 18. BD ( 1) C 2- O 3 1.98930 -0.90031 36(v),72(v),29(v),42(v) 38(v) 19. BD ( 1) C 2- O 10 1.99769 -1.05794 28(g) 20. BD ( 2) C 2- O 10 1.99089 -0.46995 31(v),30(v) 21. BD ( 1) O 3- C 4 1.98930 -0.90031 28(v),52(v),39(v),82(v) 34(v) 22. BD ( 1) C 4- C 5 1.98838 -0.67358 32(v),95(v),63(v),62(v) 23. BD ( 1) C 4- O 9 1.99769 -1.05794 36(g) 24. BD ( 2) C 4- O 9 1.99089 -0.46995 41(v),40(v) 25. BD ( 1) C 5- H 6 1.98635 -0.56455 35(v),37(v) 26. BD ( 1) C 5- H 7 1.97658 -0.56635 38(v),37(v) 27. BD ( 1) C 5- H 8 1.97439 -0.56521 38(v),37(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.05138 0.43867 29. BD*( 1) C 1- H 11 0.00415 0.52422 30. BD*( 1) C 1- H 12 0.00502 0.50544 31. BD*( 1) C 1- H 13 0.00496 0.50357 32. BD*( 1) C 2- O 3 0.12394 0.37788 33. BD*( 1) C 2- O 10 0.01948 0.70652 34. BD*( 2) C 2- O 10 0.14344 0.06449 35. BD*( 1) O 3- C 4 0.12394 0.37788 36. BD*( 1) C 4- C 5 0.05138 0.43867 37. BD*( 1) C 4- O 9 0.01948 0.70652 38. BD*( 2) C 4- O 9 0.14344 0.06449 39. BD*( 1) C 5- H 6 0.00415 0.52422 40. BD*( 1) C 5- H 7 0.00502 0.50544 41. BD*( 1) C 5- H 8 0.00496 0.50357 42. RY ( 1) C 1 0.00177 0.73676 43. RY ( 2) C 1 0.00051 1.09572 44. RY ( 3) C 1 0.00036 1.12693 45. RY ( 4) C 1 0.00013 1.84350 46. RY ( 5) C 1 0.00006 1.76698 47. RY ( 6) C 1 0.00003 2.06414 48. RY ( 7) C 1 0.00001 2.35132 49. RY ( 8) C 1 0.00001 1.97868 50. RY ( 9) C 1 0.00000 2.47218 51. RY (10) C 1 0.00000 2.46868 52. RY ( 1) C 2 0.02048 0.77697 53. RY ( 2) C 2 0.00797 1.67251 54. RY ( 3) C 2 0.00344 1.72214 55. RY ( 4) C 2 0.00264 2.06881 56. RY ( 5) C 2 0.00170 1.26837 57. RY ( 6) C 2 0.00097 2.31464 58. RY ( 7) C 2 0.00039 2.64074 59. RY ( 8) C 2 0.00020 1.51070 60. RY ( 9) C 2 0.00011 2.35160 61. RY (10) C 2 0.00001 2.25490 62. RY ( 1) O 3 0.00297 1.32668 63. RY ( 2) O 3 0.00201 1.53026 64. RY ( 3) O 3 0.00087 1.41437 65. RY ( 4) O 3 0.00061 1.91058 66. RY ( 5) O 3 0.00011 1.99894 67. RY ( 6) O 3 0.00003 2.32838 68. RY ( 7) O 3 0.00002 2.06893 69. RY ( 8) O 3 0.00001 2.09668 70. RY ( 9) O 3 0.00001 1.93221 71. RY (10) O 3 0.00000 3.98296 72. RY ( 1) C 4 0.02048 0.77697 73. RY ( 2) C 4 0.00797 1.67251 74. RY ( 3) C 4 0.00344 1.72214 75. RY ( 4) C 4 0.00264 2.06881 76. RY ( 5) C 4 0.00170 1.26837 77. RY ( 6) C 4 0.00097 2.31464 78. RY ( 7) C 4 0.00039 2.64074 79. RY ( 8) C 4 0.00020 1.51070 80. RY ( 9) C 4 0.00011 2.35160 81. RY (10) C 4 0.00001 2.25490 82. RY ( 1) C 5 0.00177 0.73676 83. RY ( 2) C 5 0.00051 1.09572 84. RY ( 3) C 5 0.00036 1.12693 85. RY ( 4) C 5 0.00013 1.84350 86. RY ( 5) C 5 0.00006 1.76698 87. RY ( 6) C 5 0.00003 2.06414 88. RY ( 7) C 5 0.00001 2.35132 89. RY ( 8) C 5 0.00001 1.97868 90. RY ( 9) C 5 0.00000 2.47218 91. RY (10) C 5 0.00000 2.46868 92. RY ( 1) H 6 0.00072 0.68244 93. RY ( 1) H 7 0.00062 0.68285 94. RY ( 1) H 8 0.00062 0.68319 95. RY ( 1) O 9 0.00192 1.31248 96. RY ( 2) O 9 0.00034 1.14228 97. RY ( 3) O 9 0.00012 1.85226 98. RY ( 4) O 9 0.00006 2.47334 99. RY ( 5) O 9 0.00004 1.86690 100. RY ( 6) O 9 0.00003 1.97019 101. RY ( 7) O 9 0.00001 2.11053 102. RY ( 8) O 9 0.00000 2.10267 103. RY ( 9) O 9 0.00000 2.60363 104. RY (10) O 9 0.00000 2.48636 105. RY ( 1) O 10 0.00192 1.31248 106. RY ( 2) O 10 0.00034 1.14228 107. RY ( 3) O 10 0.00012 1.85226 108. RY ( 4) O 10 0.00006 2.47334 109. RY ( 5) O 10 0.00004 1.86690 110. RY ( 6) O 10 0.00003 1.97019 111. RY ( 7) O 10 0.00001 2.11053 112. RY ( 8) O 10 0.00000 2.10267 113. RY ( 9) O 10 0.00000 2.60363 114. RY (10) O 10 0.00000 2.48636 115. RY ( 1) H 11 0.00072 0.68244 116. RY ( 1) H 12 0.00062 0.68285 117. RY ( 1) H 13 0.00062 0.68319 ------------------------------- Total Lewis 53.19812 ( 98.5150%) Valence non-Lewis 0.70472 ( 1.3050%) Rydberg non-Lewis 0.09716 ( 0.1799%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 9 2 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 10 S 3 4 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2096703 words of 99946607 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 15 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 3.43 kcal/mol for reference 2 Delocalization list threshold set to 3.43 kcal/mol for reference 3 Reference 1: rho*=0.80188, f(w)=0.90402 converged after 50 iterations Reference 2: rho*=1.28754, f(w)=0.92180 converged after 62 iterations Reference 3: rho*=1.28754, f(w)=0.92180 converged after 62 iterations Multi-ref( 3): D(W)=0.04661, F(W)=0.06455 converged after 207 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.55079 0.80188 0.03867 0.90402 0.94279 0.94279 2 0.22461 1.28754 0.07685 0.92180 0.94009 0.94009 3 0.22461 1.28754 0.07685 0.92180 0.94009 0.94009 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 2 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 2 0 0 0 0 2 0 0 0 0 10. O 0 2 0 0 0 0 0 0 0 2 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(4) 50.49 2* 12.22 ( O 3- C 4), C 4- O 9, O 3, ( O 9) 3* 12.22 ( C 2- O 3), C 2- O 10, O 3, ( O 10) 4 (4) 3.45 C 2- O 3, ( C 2- O 10), ( O 3), O 10 5 (4) 3.45 O 3- C 4, ( C 4- O 9), ( O 3), O 9 6 2.37 ( C 2- O 3), C 2- O 10, ( O 3- C 4), C 4- O 9, O 3, O 3, ( O 9), ( O 10) 7 (2) 1.94 ( C 4- C 5), C 4- O 9, C 5, ( O 9) 8 (2) 1.94 ( C 1- C 2), C 2- O 10, C 1, ( O 10) 9 (2) 1.36 C 2- O 3, ( C 2- O 10), ( O 3- C 4), C 4- O 9, ( O 9), O 10 10 (2) 1.36 ( C 2- O 3), C 2- O 10, O 3- C 4, ( C 4- O 9), O 9, ( O 10) 11 (2) 0.64 C 1- C 2, ( C 1- H 13), ( C 2- O 10), O 10 12 (2) 0.64 C 4- C 5, ( C 4- O 9), ( C 5- H 8), O 9 13 0.60 ( C 1- C 2), C 2- O 10, ( O 3- C 4), C 4- O 9, C 1, O 3, ( O 9), ( O 10) 14 0.60 ( C 2- O 3), C 2- O 10, ( C 4- C 5), C 4- O 9, O 3, C 5, ( O 9), ( O 10) 15 (2) 0.58 C 1- C 2, ( C 1- H 12), ( C 2- O 10), O 10 16 (2) 0.58 C 4- C 5, ( C 4- O 9), ( C 5- H 7), O 9 17 0.34 C 1- C 2, ( C 1- H 11), ( C 2- O 3), O 3 18 0.34 ( O 3- C 4), C 4- C 5, ( C 5- H 6), O 3 19 0.32 ( O 3- C 4), ( C 4- C 5), O 3, C 4 20 0.32 ( C 1- C 2), ( C 2- O 3), C 2, O 3 21 0.27 C 1- C 2, ( C 1- H 13), ( C 2- O 10), ( O 3- C 4), C 4- O 9, O 3, ( O 9), O 10 22 0.27 ( C 2- O 3), C 2- O 10, C 4- C 5, ( C 4- O 9), ( C 5- H 8), O 3, O 9, ( O 10) 23 0.27 ( O 3- C 4), C 4- C 5, ( C 5- H 8), O 3 24 0.27 C 1- C 2, ( C 1- H 13), ( C 2- O 3), O 3 25 0.25 C 1- C 2, ( C 1- H 12), ( C 2- O 10), ( O 3- C 4), C 4- O 9, O 3, ( O 9), O 10 26 0.25 ( C 2- O 3), C 2- O 10, C 4- C 5, ( C 4- O 9), ( C 5- H 7), O 3, O 9, ( O 10) 27 0.25 ( O 3- C 4), C 4- C 5, ( C 5- H 7), O 3 28 0.25 C 1- C 2, ( C 1- H 12), ( C 2- O 3), O 3 29 0.25 ( O 3- C 4), ( C 4- C 5), C 4- O 9, C 4- O 9, O 3, C 5, ( O 9), ( O 9) 30 0.25 ( C 1- C 2), ( C 2- O 3), C 2- O 10, C 2- O 10, C 1, O 3, ( O 10), ( O 10) 31 0.17 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 4 32 0.17 ( C 2- O 3), O 3- C 4, ( C 4- C 5), C 2 33 0.14 C 1- C 2, ( C 1- H 11), ( C 2- O 3), ( O 3- C 4), C 4- O 9, O 3, O 3, ( O 9) 34 0.14 ( C 2- O 3), C 2- O 10, ( O 3- C 4), C 4- C 5, ( C 5- H 6), O 3, O 3, ( O 10) 35 0.13 C 1- C 2, ( C 1- H 12), ( C 2- O 10), H 12 36 0.13 C 4- C 5, ( C 4- O 9), ( C 5- H 7), H 7 37 0.12 C 1- C 2, ( C 1- H 13), ( C 2- O 10), H 13 38 0.12 C 4- C 5, ( C 4- O 9), ( C 5- H 8), H 8 39 0.10 ( C 2- O 3), ( C 4- C 5), C 4- O 9, C 2, O 3, ( O 9) 40 0.10 ( C 1- C 2), C 2- O 10, ( O 3- C 4), O 3, C 4, ( O 10) 41-46 0.34 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0287 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9953 0.0060 0.8583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9418 --- 0.4398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0534 --- 0.4185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 0.8583 2.2833 0.8583 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4398 --- 0.4398 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4185 --- 0.4185 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.8583 0.0060 0.9953 0.0000 0.0000 0.0000 2.1355 c 0.0000 0.0000 0.4398 --- 0.9418 0.0000 0.0000 0.0000 1.2978 i 0.0000 0.0000 0.4185 --- 0.0534 0.0000 0.0000 0.0000 0.8377 5. C t 0.0000 0.0000 0.0000 0.9953 0.0287 0.9952 0.9879 0.9870 0.0000 c 0.0000 0.0000 0.0000 0.9418 --- 0.7307 0.7296 0.7278 0.0000 i 0.0000 0.0000 0.0000 0.0534 --- 0.2646 0.2584 0.2592 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9952 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7307 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2646 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9879 0.0000 0.0013 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7296 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2584 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0012 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7278 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2592 0.0000 0.0000 --- 0.0000 9. O t 0.0000 0.0000 0.0000 2.1355 0.0000 0.0000 0.0000 0.0000 1.8620 c 0.0000 0.0000 0.0000 1.2978 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.8377 0.0000 0.0000 0.0000 0.0000 --- 10. O t 0.0000 2.1355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9952 0.9879 0.9870 c 0.0000 0.7307 0.7296 0.7278 i 0.0000 0.2646 0.2584 0.2592 2. C t 2.1355 0.0000 0.0000 0.0000 c 1.2978 0.0000 0.0000 0.0000 i 0.8377 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. O t 1.8620 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0013 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0012 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9654 3.1299 0.8355 2. C 3.9891 2.6795 1.3097 3. O 1.7167 0.8797 0.8370 4. C 3.9891 2.6795 1.3097 5. C 3.9654 3.1299 0.8355 6. H 0.9952 0.7307 0.2646 7. H 0.9879 0.7296 0.2584 8. H 0.9870 0.7278 0.2592 9. O 2.1355 1.2978 0.8377 10. O 2.1355 1.2978 0.8377 11. H 0.9952 0.7307 0.2646 12. H 0.9879 0.7296 0.2584 13. H 0.9870 0.7278 0.2592 $NRTSTR STR ! Wgt = 50.49% LONE 3 2 9 2 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 10 S 3 4 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END END STR ! Wgt = 12.22% LONE 3 3 9 1 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 10 S 4 5 T 4 9 S 5 6 S 5 7 S 5 8 END END STR ! Wgt = 12.22% LONE 3 3 9 2 10 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 10 S 3 4 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 END END $END Maximum scratch memory used by NBO was 2392292 words (18.25 MB) Maximum scratch memory used by G09NBO was 77829 words (0.59 MB) Read Unf file /scratch/webmo-13362/201085/Gau-27322.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Acetic Anhydride NAtoms= 13 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 54 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -381.566636619 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-31G(d)\C4H6O3\ZDANOVSKAIA\01-Feb-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\Acetic Anhydride\\0,1\C\C,1,1.502761435\O,2,1.386031149,1,109.742918 9\C,3,1.386031149,2,120.1891785,1,-155.9955789,0\C,4,1.502761435,3,109 .7429189,2,-155.9955789,0\H,5,1.088799292,4,109.3077325,3,-174.1172517 ,0\H,5,1.092757925,4,109.9479542,3,-52.6653066,0\H,5,1.093481426,4,109 .2958803,3,65.27758091,0\O,4,1.192292508,5,126.8920044,6,3.47036859,0\ O,2,1.192292508,1,126.8920044,3,177.5876203,0\H,1,1.088799292,2,109.30 77325,3,-174.1172517,0\H,1,1.092757925,2,109.9479542,3,-52.6653066,0\H ,1,1.093481426,2,109.2958803,3,65.27758091,0\\Version=EM64L-G09RevD.01 \State=1-A\HF=-381.5666366\RMSD=2.664e-09\Dipole=1.1281467,0.539973,-0 .8833865\Quadrupole=-1.0678266,-1.0450841,2.1129107,0.1601327,3.812918 1,1.9965568\PG=C02 [C2(O1),X(C4H6O2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 13.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 1 11:30:03 2018.