Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610389/Gau-942.inp" -scrdir="/scratch/webmo-5066/610389/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 943. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C5H8O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 O 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 5 D8 0 H 2 B11 1 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53592 B2 1.51704 B3 1.51704 B4 1.53592 B5 1.11606 B6 1.11671 B7 1.11515 B8 1.11525 B9 1.20845 B10 1.11515 B11 1.11525 B12 1.11606 B13 1.11671 A1 103.9007 A2 109.98005 A3 103.9007 A4 112.72399 A5 109.60147 A6 112.59816 A7 110.8362 A8 125.00997 A9 112.59816 A10 110.8362 A11 112.72399 A12 109.60147 D1 -11.62446 D2 -11.62446 D3 152.88407 D4 -86.42281 D5 151.31873 D6 -85.45869 D7 168.37554 D8 151.31873 D9 -85.45869 D10 152.88407 D11 -86.42281 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 1.535924 3 6 0 1.472615 0.000000 1.900378 4 6 0 2.311291 -0.287280 0.669315 5 6 0 1.285889 -0.751958 -0.375523 6 1 0 1.614890 -0.548888 -1.422475 7 1 0 1.113767 -1.850155 -0.268900 8 1 0 3.093054 -1.055782 0.873796 9 1 0 2.796337 0.665721 0.352600 10 8 0 1.912712 0.199437 3.008025 11 1 0 -0.530258 0.882475 1.964438 12 1 0 -0.453269 -0.938601 1.932616 13 1 0 -0.916279 -0.469205 -0.431125 14 1 0 0.065637 1.049941 -0.374627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535924 0.000000 3 C 2.404170 1.517044 0.000000 4 C 2.423341 2.485077 1.517044 0.000000 5 C 1.536219 2.423341 2.404170 1.535924 0.000000 6 H 2.220942 3.414861 3.370887 2.220135 1.116060 7 H 2.176203 2.814416 2.873607 2.181030 1.116705 8 H 3.383072 3.334677 2.189604 1.115150 2.217871 9 H 2.896034 3.108527 2.142671 1.115253 2.195775 10 O 3.570218 2.421843 1.208446 2.421843 3.570218 11 H 2.217871 1.115150 2.189604 3.334677 3.383072 12 H 2.195775 1.115253 2.142671 3.108527 2.896034 13 H 1.116060 2.220135 3.370887 3.414861 2.220942 14 H 1.116705 2.181030 2.873607 2.814416 2.176203 6 7 8 9 10 6 H 0.000000 7 H 1.809739 0.000000 8 H 2.777548 2.419579 0.000000 9 H 2.453973 3.089812 1.822981 0.000000 10 O 4.503113 3.946819 2.742939 2.837164 0.000000 11 H 4.256952 3.893313 4.251438 3.702868 2.742939 12 H 3.960530 2.851878 3.702868 3.953509 2.837164 13 H 2.719548 2.460574 4.256952 3.960530 4.503113 14 H 2.460574 3.085501 3.893313 2.851878 3.946819 11 12 13 14 11 H 0.000000 12 H 1.822981 0.000000 13 H 2.777548 2.453973 0.000000 14 H 2.419579 3.089812 1.809739 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 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 0.300419 0.706923 -1.368689 2 6 0 0.000000 1.242538 0.039120 3 6 0 0.000000 0.000000 0.909477 4 6 0 -0.000000 -1.242538 0.039120 5 6 0 -0.300419 -0.706923 -1.368689 6 1 0 0.119191 -1.354540 -2.174983 7 1 0 -1.405278 -0.636610 -1.514887 8 1 0 -0.754892 -1.987164 0.384419 9 1 0 1.018882 -1.693942 0.082748 10 8 0 0.000000 0.000000 2.117923 11 1 0 0.754892 1.987164 0.384419 12 1 0 -1.018882 1.693942 0.082748 13 1 0 -0.119191 1.354540 -2.174983 14 1 0 1.405278 0.636610 -1.514887 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5871353 3.3819818 2.4226955 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2948642980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.23D-03 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24140597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -270.569577922 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13183 -10.26845 -10.19633 -10.19613 -10.19450 Alpha occ. eigenvalues -- -10.19449 -1.03509 -0.84014 -0.72604 -0.68310 Alpha occ. eigenvalues -- -0.58268 -0.52860 -0.49284 -0.46207 -0.43048 Alpha occ. eigenvalues -- -0.42064 -0.40074 -0.38418 -0.35324 -0.34742 Alpha occ. eigenvalues -- -0.33539 -0.33492 -0.23557 Alpha virt. eigenvalues -- -0.01672 0.07422 0.11135 0.13042 0.14486 Alpha virt. eigenvalues -- 0.15381 0.15750 0.17210 0.19495 0.19570 Alpha virt. eigenvalues -- 0.21888 0.25767 0.25959 0.32384 0.34222 Alpha virt. eigenvalues -- 0.51636 0.53249 0.54498 0.56426 0.59438 Alpha virt. eigenvalues -- 0.60515 0.63546 0.64059 0.65727 0.68249 Alpha virt. eigenvalues -- 0.70547 0.74044 0.78266 0.79907 0.81561 Alpha virt. eigenvalues -- 0.82631 0.84357 0.86122 0.88305 0.90034 Alpha virt. eigenvalues -- 0.91950 0.92101 0.92497 0.99892 1.05120 Alpha virt. eigenvalues -- 1.09690 1.11186 1.18103 1.32606 1.42479 Alpha virt. eigenvalues -- 1.42576 1.53368 1.59202 1.66965 1.71566 Alpha virt. eigenvalues -- 1.76005 1.77041 1.79679 1.83015 1.86071 Alpha virt. eigenvalues -- 1.86570 1.92536 1.97355 1.98478 1.98967 Alpha virt. eigenvalues -- 2.04967 2.08518 2.09706 2.19925 2.28322 Alpha virt. eigenvalues -- 2.29648 2.30105 2.40573 2.40692 2.47204 Alpha virt. eigenvalues -- 2.53035 2.60501 2.65981 2.71371 2.75887 Alpha virt. eigenvalues -- 3.00227 3.06115 3.99888 4.13999 4.26359 Alpha virt. eigenvalues -- 4.32719 4.53830 4.65152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13183 -10.26845 -10.19633 -10.19613 -10.19450 1 1 C 1S 0.00002 -0.00004 0.70107 0.70075 -0.04661 2 2S 0.00011 -0.00019 0.03522 0.03552 -0.00236 3 2PX 0.00004 -0.00009 0.00003 -0.00002 0.00005 4 2PY -0.00003 0.00002 -0.00008 -0.00012 -0.00007 5 2PZ 0.00004 -0.00014 0.00014 0.00015 -0.00001 6 3S 0.00012 -0.00085 -0.01050 -0.01735 0.00438 7 3PX -0.00054 0.00115 -0.00024 0.00089 -0.00063 8 3PY 0.00047 -0.00083 -0.00064 0.00240 0.00046 9 3PZ -0.00026 0.00018 -0.00135 -0.00121 0.00126 10 4XX 0.00004 -0.00007 -0.00631 -0.00612 0.00039 11 4YY 0.00002 0.00001 -0.00655 -0.00603 0.00026 12 4ZZ -0.00004 0.00007 -0.00641 -0.00618 0.00015 13 4XY -0.00001 -0.00001 -0.00014 0.00003 0.00001 14 4XZ 0.00001 -0.00001 0.00006 0.00003 0.00004 15 4YZ 0.00005 -0.00008 -0.00007 -0.00004 -0.00002 16 2 C 1S 0.00001 0.00147 0.03845 0.04648 0.70067 17 2S 0.00004 -0.00012 0.00147 0.00235 0.03577 18 2PX -0.00002 -0.00001 0.00003 -0.00010 -0.00005 19 2PY 0.00006 0.00012 0.00003 -0.00004 -0.00016 20 2PZ -0.00002 -0.00003 0.00011 -0.00003 -0.00000 21 3S -0.00110 0.00526 0.00393 0.00266 -0.01547 22 3PX 0.00025 -0.00021 -0.00004 0.00094 0.00001 23 3PY 0.00049 -0.00260 -0.00100 -0.00039 0.00172 24 3PZ 0.00050 -0.00030 -0.00160 -0.00131 -0.00046 25 4XX 0.00001 -0.00011 -0.00050 -0.00043 -0.00617 26 4YY -0.00001 -0.00028 -0.00048 -0.00058 -0.00631 27 4ZZ 0.00002 -0.00036 -0.00068 -0.00067 -0.00640 28 4XY 0.00000 -0.00001 0.00004 -0.00002 0.00002 29 4XZ -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 102 2S -0.00036 0.00000 0.00008 -0.00000 0.00006 103 13 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 104 2S -0.00014 0.00000 -0.00007 0.00000 -0.00000 105 14 H 1S 0.00000 -0.00000 0.00017 0.00000 0.00000 106 2S -0.00009 0.00016 0.00218 0.00000 0.00000 86 87 88 89 90 86 2PX 0.54930 87 2PY 0.00000 0.83002 88 2PZ 0.00000 0.00000 0.61388 89 3S 0.00000 0.00000 0.00000 0.75061 90 3PX 0.17492 0.00000 0.00000 0.00000 0.22200 91 3PY 0.00000 0.28495 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.16343 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00399 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00873 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.01776 0.00000 96 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 99 11 H 1S -0.00000 -0.00000 -0.00000 -0.00005 -0.00013 100 2S -0.00012 0.00035 -0.00018 0.00014 -0.00075 101 12 H 1S -0.00000 -0.00000 -0.00000 -0.00004 -0.00018 102 2S -0.00024 0.00017 0.00001 -0.00036 -0.00151 103 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 2S 0.00000 -0.00000 0.00000 -0.00007 0.00003 91 92 93 94 95 91 3PY 0.39159 92 3PZ 0.00000 0.17556 93 4XX 0.00000 0.00000 0.00032 94 4YY 0.00000 0.00000 0.00013 0.00055 95 4ZZ 0.00000 0.00000 -0.00007 -0.00003 0.00334 96 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00010 -0.00008 0.00000 0.00000 -0.00000 100 2S 0.00237 -0.00099 0.00000 0.00002 -0.00004 101 12 H 1S -0.00001 -0.00004 0.00000 0.00000 0.00000 102 2S 0.00133 -0.00025 0.00001 0.00002 0.00001 103 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 -0.00004 0.00000 0.00000 -0.00000 105 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 106 2S -0.00000 -0.00002 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00000 97 4XZ 0.00000 0.00216 98 4YZ 0.00000 -0.00000 0.00170 99 11 H 1S 0.00000 -0.00000 -0.00000 0.20923 100 2S 0.00000 -0.00001 -0.00001 0.10103 0.12781 101 12 H 1S 0.00000 -0.00000 -0.00000 -0.00031 -0.00413 102 2S 0.00000 -0.00002 -0.00001 -0.00502 -0.01053 103 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00011 104 2S -0.00000 -0.00000 -0.00000 0.00016 0.00120 105 14 H 1S -0.00000 0.00000 -0.00000 -0.00002 -0.00089 106 2S -0.00000 0.00000 -0.00000 -0.00102 -0.00389 101 102 103 104 105 101 12 H 1S 0.20899 102 2S 0.10317 0.13295 103 13 H 1S -0.00002 -0.00103 0.21185 104 2S -0.00097 -0.00491 0.11081 0.14853 105 14 H 1S 0.00000 0.00037 -0.00040 -0.00599 0.21199 106 2S 0.00034 0.00396 -0.00667 -0.01868 0.11289 106 106 2S 0.15632 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67677 3 2PX 0.70367 4 2PY 0.68969 5 2PZ 0.69564 6 3S 0.61545 7 3PX 0.33043 8 3PY 0.26751 9 3PZ 0.28148 10 4XX 0.00712 11 4YY -0.00327 12 4ZZ 0.00102 13 4XY 0.00519 14 4XZ 0.00448 15 4YZ 0.01015 16 2 C 1S 1.99218 17 2S 0.67796 18 2PX 0.70673 19 2PY 0.70968 20 2PZ 0.69886 21 3S 0.62345 22 3PX 0.36671 23 3PY 0.29053 24 3PZ 0.25518 25 4XX 0.00821 26 4YY -0.00033 27 4ZZ -0.00627 28 4XY 0.00785 29 4XZ 0.00433 30 4YZ 0.01037 31 3 C 1S 1.99235 32 2S 0.73595 33 2PX 0.45544 34 2PY 0.73389 35 2PZ 0.75363 36 3S 0.39583 37 3PX 0.27717 38 3PY 0.13290 39 3PZ 0.03188 40 4XX -0.02668 41 4YY -0.00784 42 4ZZ 0.01366 43 4XY 0.00414 44 4XZ 0.01590 45 4YZ 0.04256 46 4 C 1S 1.99218 47 2S 0.67796 48 2PX 0.70673 49 2PY 0.70968 50 2PZ 0.69886 51 3S 0.62345 52 3PX 0.36671 53 3PY 0.29053 54 3PZ 0.25518 55 4XX 0.00821 56 4YY -0.00033 57 4ZZ -0.00627 58 4XY 0.00785 59 4XZ 0.00433 60 4YZ 0.01037 61 5 C 1S 1.99214 62 2S 0.67677 63 2PX 0.70367 64 2PY 0.68969 65 2PZ 0.69564 66 3S 0.61545 67 3PX 0.33043 68 3PY 0.26751 69 3PZ 0.28148 70 4XX 0.00712 71 4YY -0.00327 72 4ZZ 0.00102 73 4XY 0.00519 74 4XZ 0.00448 75 4YZ 0.01015 76 6 H 1S 0.52309 77 2S 0.33587 78 7 H 1S 0.52399 79 2S 0.33512 80 8 H 1S 0.51676 81 2S 0.31390 82 9 H 1S 0.51580 83 2S 0.31375 84 10 O 1S 1.99244 85 2S 0.90635 86 2PX 0.79311 87 2PY 1.14179 88 2PZ 0.93618 89 3S 1.04371 90 3PX 0.52329 91 3PY 0.68093 92 3PZ 0.43581 93 4XX -0.00870 94 4YY -0.01592 95 4ZZ -0.00034 96 4XY 0.00004 97 4XZ 0.01094 98 4YZ 0.00719 99 11 H 1S 0.51676 100 2S 0.31390 101 12 H 1S 0.51580 102 2S 0.31375 103 13 H 1S 0.52309 104 2S 0.33587 105 14 H 1S 0.52399 106 2S 0.33512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077062 0.316097 -0.044975 -0.048321 0.362116 -0.029230 2 C 0.316097 5.326602 0.339245 -0.183347 -0.048321 0.004051 3 C -0.044975 0.339245 4.473945 0.339245 -0.044975 0.003184 4 C -0.048321 -0.183347 0.339245 5.326602 0.316097 -0.026251 5 C 0.362116 -0.048321 -0.044975 0.316097 5.077062 0.368022 6 H -0.029230 0.004051 0.003184 -0.026251 0.368022 0.581996 7 H -0.041126 0.000819 -0.003135 -0.035686 0.375213 -0.031746 8 H 0.004066 0.006558 -0.022107 0.356988 -0.029382 0.001478 9 H 0.000648 0.004667 -0.025406 0.358933 -0.036434 -0.006926 10 O 0.003712 -0.074916 0.583238 -0.074916 0.003712 -0.000061 11 H -0.029382 0.356988 -0.022107 0.006558 0.004066 -0.000144 12 H -0.036434 0.358933 -0.025406 0.004667 0.000648 -0.000071 13 H 0.368022 -0.026251 0.003184 0.004051 -0.029230 0.000499 14 H 0.375213 -0.035686 -0.003135 0.000819 -0.041126 -0.005841 7 8 9 10 11 12 1 C -0.041126 0.004066 0.000648 0.003712 -0.029382 -0.036434 2 C 0.000819 0.006558 0.004667 -0.074916 0.356988 0.358933 3 C -0.003135 -0.022107 -0.025406 0.583238 -0.022107 -0.025406 4 C -0.035686 0.356988 0.358933 -0.074916 0.006558 0.004667 5 C 0.375213 -0.029382 -0.036434 0.003712 0.004066 0.000648 6 H -0.031746 0.001478 -0.006926 -0.000061 -0.000144 -0.000071 7 H 0.594087 -0.005824 0.004672 -0.000057 -0.000094 0.002506 8 H -0.005824 0.539085 -0.019997 0.000479 -0.000067 -0.000383 9 H 0.004672 -0.019997 0.548283 -0.001022 -0.000383 0.000083 10 O -0.000057 0.000479 -0.001022 8.007333 0.000479 -0.001022 11 H -0.000094 -0.000067 -0.000383 0.000479 0.539085 -0.019997 12 H 0.002506 -0.000383 0.000083 -0.001022 -0.019997 0.548283 13 H -0.005841 -0.000144 -0.000071 -0.000061 0.001478 -0.006926 14 H 0.005324 -0.000094 0.002506 -0.000057 -0.005824 0.004672 13 14 1 C 0.368022 0.375213 2 C -0.026251 -0.035686 3 C 0.003184 -0.003135 4 C 0.004051 0.000819 5 C -0.029230 -0.041126 6 H 0.000499 -0.005841 7 H -0.005841 0.005324 8 H -0.000144 -0.000094 9 H -0.000071 0.002506 10 O -0.000061 -0.000057 11 H 0.001478 -0.005824 12 H -0.006926 0.004672 13 H 0.581996 -0.031746 14 H -0.031746 0.594087 Mulliken charges: 1 1 C -0.277467 2 C -0.345437 3 C 0.449205 4 C -0.345437 5 C -0.277467 6 H 0.141040 7 H 0.140888 8 H 0.169345 9 H 0.170448 10 O -0.446839 11 H 0.169345 12 H 0.170448 13 H 0.141040 14 H 0.140888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004461 2 C -0.005644 3 C 0.449205 4 C -0.005644 5 C 0.004461 10 O -0.446839 Electronic spatial extent (au): = 544.0097 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.8580 Tot= 2.8580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6604 YY= -34.8886 ZZ= -44.3591 XY= -0.2211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3090 YY= 3.0807 ZZ= -6.3897 XY= -0.2211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -10.8287 XYY= -0.0000 XXY= -0.0000 XXZ= 3.1907 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.0053 XYZ= 1.0489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.8045 YYYY= -238.5636 ZZZZ= -426.3932 XXXY= -9.5127 XXXZ= 0.0000 YYYX= -7.8302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.1412 XXZZ= -75.1120 YYZZ= -104.3177 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.4200 N-N= 2.352948642980D+02 E-N=-1.099619044975D+03 KE= 2.679338526050D+02 Symmetry A KE= 1.813177806697D+02 Symmetry B KE= 8.661607193531D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.131826 29.026036 2 O -10.268453 15.885522 3 O -10.196333 15.882953 4 O -10.196126 15.888115 5 O -10.194498 15.884616 6 O -10.194493 15.884497 7 O -1.035088 2.662595 8 O -0.840140 1.377849 9 O -0.726037 1.407660 10 O -0.683098 1.559762 11 O -0.582683 1.295687 12 O -0.528597 1.360265 13 O -0.492841 0.915981 14 O -0.462069 1.851939 15 O -0.430485 0.973105 16 O -0.420636 1.317436 17 O -0.400741 1.350678 18 O -0.384179 1.814510 19 O -0.353241 1.287600 20 O -0.347419 1.283046 21 O -0.335392 1.096813 22 O -0.334924 1.721313 23 O -0.235565 2.238950 24 V -0.016720 1.716603 25 V 0.074220 0.897548 26 V 0.111355 0.982086 27 V 0.130425 0.987858 28 V 0.144858 1.198284 29 V 0.153815 1.020188 30 V 0.157497 1.205375 31 V 0.172100 1.418470 32 V 0.194955 1.315557 33 V 0.195697 1.041761 34 V 0.218885 1.326376 35 V 0.257673 1.892753 36 V 0.259588 1.586062 37 V 0.323842 1.629595 38 V 0.342220 1.917028 39 V 0.516358 1.893927 40 V 0.532489 1.668034 41 V 0.544977 1.758321 42 V 0.564258 1.947016 43 V 0.594377 2.271360 44 V 0.605149 2.441937 45 V 0.635462 2.513607 46 V 0.640592 2.458280 47 V 0.657267 2.338389 48 V 0.682491 2.575226 49 V 0.705469 3.279636 50 V 0.740440 1.965908 51 V 0.782656 2.261154 52 V 0.799071 2.343185 53 V 0.815614 2.458367 54 V 0.826309 2.682140 55 V 0.843567 2.546830 56 V 0.861217 2.574204 57 V 0.883048 2.652317 58 V 0.900336 2.475044 59 V 0.919504 2.702039 60 V 0.921010 2.554474 61 V 0.924968 2.519090 62 V 0.998924 2.979931 63 V 1.051203 2.025035 64 V 1.096902 2.773611 65 V 1.111856 2.851354 66 V 1.181026 2.353445 67 V 1.326059 2.573315 68 V 1.424787 2.458725 69 V 1.425756 2.502745 70 V 1.533680 2.744638 71 V 1.592017 2.775221 72 V 1.669647 2.827339 73 V 1.715664 2.889510 74 V 1.760046 3.247730 75 V 1.770414 2.921853 76 V 1.796785 3.198895 77 V 1.830146 2.962563 78 V 1.860711 3.125213 79 V 1.865700 2.976540 80 V 1.925357 3.206592 81 V 1.973552 3.326683 82 V 1.984778 3.410141 83 V 1.989665 3.349460 84 V 2.049673 3.444287 85 V 2.085184 3.670017 86 V 2.097062 3.416248 87 V 2.199252 3.555197 88 V 2.283218 3.688555 89 V 2.296476 3.562071 90 V 2.301050 3.676528 91 V 2.405727 3.805115 92 V 2.406921 3.922389 93 V 2.472040 4.173987 94 V 2.530354 3.967911 95 V 2.605011 4.266603 96 V 2.659809 3.974754 97 V 2.713707 4.268208 98 V 2.758865 4.541058 99 V 3.002268 5.208484 100 V 3.061152 4.612604 101 V 3.998876 10.285145 102 V 4.139995 10.250596 103 V 4.263588 10.354645 104 V 4.327192 10.852606 105 V 4.538303 10.477134 106 V 4.651523 10.831170 Total kinetic energy from orbitals= 2.679338526050D+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: C5H8O Storage needed: 34416 in NPA, 45473 in NBO ( 104856480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.06235 2 C 1 S Val( 2S) 1.04696 -0.25434 3 C 1 S Ryd( 3S) 0.00052 1.42837 4 C 1 S Ryd( 4S) 0.00002 4.23003 5 C 1 px Val( 2p) 1.21112 -0.09121 6 C 1 px Ryd( 3p) 0.00249 0.75169 7 C 1 py Val( 2p) 1.08461 -0.08307 8 C 1 py Ryd( 3p) 0.00244 0.66459 9 C 1 pz Val( 2p) 1.11505 -0.08470 10 C 1 pz Ryd( 3p) 0.00239 0.67441 11 C 1 dxy Ryd( 3d) 0.00046 2.04033 12 C 1 dxz Ryd( 3d) 0.00039 1.97030 13 C 1 dyz Ryd( 3d) 0.00094 2.10856 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.15054 15 C 1 dz2 Ryd( 3d) 0.00081 2.19844 16 C 2 S Cor( 1S) 1.99921 -10.05983 17 C 2 S Val( 2S) 1.07252 -0.26161 18 C 2 S Ryd( 3S) 0.00069 1.42519 19 C 2 S Ryd( 4S) 0.00002 4.27551 20 C 2 px Val( 2p) 1.24856 -0.10067 21 C 2 px Ryd( 3p) 0.00228 0.83184 22 C 2 py Val( 2p) 1.17074 -0.09620 23 C 2 py Ryd( 3p) 0.00235 0.61047 24 C 2 pz Val( 2p) 1.06020 -0.08663 25 C 2 pz Ryd( 3p) 0.00307 0.64737 26 C 2 dxy Ryd( 3d) 0.00067 2.10593 27 C 2 dxz Ryd( 3d) 0.00042 1.90911 28 C 2 dyz Ryd( 3d) 0.00088 2.26852 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.10228 30 C 2 dz2 Ryd( 3d) 0.00074 2.20063 31 C 3 S Cor( 1S) 1.99934 -10.13952 32 C 3 S Val( 2S) 0.85385 -0.16801 33 C 3 S Ryd( 3S) 0.00694 1.17649 34 C 3 S Ryd( 4S) 0.00021 3.85371 35 C 3 px Val( 2p) 0.72202 -0.10719 36 C 3 px Ryd( 3p) 0.00240 0.62061 37 C 3 py Val( 2p) 0.99485 -0.04193 38 C 3 py Ryd( 3p) 0.00336 0.79355 39 C 3 pz Val( 2p) 0.80197 0.01860 40 C 3 pz Ryd( 3p) 0.01963 0.80277 41 C 3 dxy Ryd( 3d) 0.00040 1.91734 42 C 3 dxz Ryd( 3d) 0.00129 2.26658 43 C 3 dyz Ryd( 3d) 0.00294 2.62874 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.17145 45 C 3 dz2 Ryd( 3d) 0.00119 2.60099 46 C 4 S Cor( 1S) 1.99921 -10.05983 47 C 4 S Val( 2S) 1.07252 -0.26161 48 C 4 S Ryd( 3S) 0.00069 1.42519 49 C 4 S Ryd( 4S) 0.00002 4.27551 50 C 4 px Val( 2p) 1.24856 -0.10067 51 C 4 px Ryd( 3p) 0.00228 0.83184 52 C 4 py Val( 2p) 1.17074 -0.09620 53 C 4 py Ryd( 3p) 0.00235 0.61047 54 C 4 pz Val( 2p) 1.06020 -0.08663 55 C 4 pz Ryd( 3p) 0.00307 0.64737 56 C 4 dxy Ryd( 3d) 0.00067 2.10593 57 C 4 dxz Ryd( 3d) 0.00042 1.90911 58 C 4 dyz Ryd( 3d) 0.00088 2.26852 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.10228 60 C 4 dz2 Ryd( 3d) 0.00074 2.20063 61 C 5 S Cor( 1S) 1.99933 -10.06235 62 C 5 S Val( 2S) 1.04696 -0.25434 63 C 5 S Ryd( 3S) 0.00052 1.42837 64 C 5 S Ryd( 4S) 0.00002 4.23003 65 C 5 px Val( 2p) 1.21112 -0.09121 66 C 5 px Ryd( 3p) 0.00249 0.75169 67 C 5 py Val( 2p) 1.08461 -0.08307 68 C 5 py Ryd( 3p) 0.00244 0.66459 69 C 5 pz Val( 2p) 1.11505 -0.08470 70 C 5 pz Ryd( 3p) 0.00239 0.67441 71 C 5 dxy Ryd( 3d) 0.00046 2.04033 72 C 5 dxz Ryd( 3d) 0.00039 1.97030 73 C 5 dyz Ryd( 3d) 0.00094 2.10856 74 C 5 dx2y2 Ryd( 3d) 0.00099 2.15054 75 C 5 dz2 Ryd( 3d) 0.00081 2.19844 76 H 6 S Val( 1S) 0.75337 0.07924 77 H 6 S Ryd( 2S) 0.00094 0.63415 78 H 7 S Val( 1S) 0.76585 0.06819 79 H 7 S Ryd( 2S) 0.00149 0.65556 80 H 8 S Val( 1S) 0.73341 0.07861 81 H 8 S Ryd( 2S) 0.00105 0.64093 82 H 9 S Val( 1S) 0.73749 0.06561 83 H 9 S Ryd( 2S) 0.00119 0.65369 84 O 10 S Cor( 1S) 1.99979 -18.85650 85 O 10 S Val( 2S) 1.68642 -0.87937 86 O 10 S Ryd( 3S) 0.00077 1.92078 87 O 10 S Ryd( 4S) 0.00005 3.53493 88 O 10 px Val( 2p) 1.34312 -0.23089 89 O 10 px Ryd( 3p) 0.00025 1.05297 90 O 10 py Val( 2p) 1.87618 -0.24527 91 O 10 py Ryd( 3p) 0.00334 1.16127 92 O 10 pz Val( 2p) 1.61195 -0.30149 93 O 10 pz Ryd( 3p) 0.00026 1.28116 94 O 10 dxy Ryd( 3d) 0.00001 1.81599 95 O 10 dxz Ryd( 3d) 0.00442 1.89058 96 O 10 dyz Ryd( 3d) 0.00417 2.03542 97 O 10 dx2y2 Ryd( 3d) 0.00003 1.84110 98 O 10 dz2 Ryd( 3d) 0.00586 2.58035 99 H 11 S Val( 1S) 0.73341 0.07861 100 H 11 S Ryd( 2S) 0.00105 0.64093 101 H 12 S Val( 1S) 0.73749 0.06561 102 H 12 S Ryd( 2S) 0.00119 0.65369 103 H 13 S Val( 1S) 0.75337 0.07924 104 H 13 S Ryd( 2S) 0.00094 0.63415 105 H 14 S Val( 1S) 0.76585 0.06819 106 H 14 S Ryd( 2S) 0.00149 0.65556 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46853 1.99933 4.45774 0.01146 6.46853 C 2 -0.56301 1.99921 4.55202 0.01178 6.56301 C 3 0.58929 1.99934 3.37269 0.03868 5.41071 C 4 -0.56301 1.99921 4.55202 0.01178 6.56301 C 5 -0.46853 1.99933 4.45774 0.01146 6.46853 H 6 0.24569 0.00000 0.75337 0.00094 0.75431 H 7 0.23266 0.00000 0.76585 0.00149 0.76734 H 8 0.26554 0.00000 0.73341 0.00105 0.73446 H 9 0.26132 0.00000 0.73749 0.00119 0.73868 O 10 -0.53663 1.99979 6.51767 0.01917 8.53663 H 11 0.26554 0.00000 0.73341 0.00105 0.73446 H 12 0.26132 0.00000 0.73749 0.00119 0.73868 H 13 0.24569 0.00000 0.75337 0.00094 0.75431 H 14 0.23266 0.00000 0.76585 0.00149 0.76734 ======================================================================= * Total * -0.00000 11.99621 33.89013 0.11366 46.00000 Natural Population -------------------------------------------------------- Core 11.99621 ( 99.9684% of 12) Valence 33.89013 ( 99.6769% of 34) Natural Minimal Basis 45.88634 ( 99.7529% of 46) Natural Rydberg Basis 0.11366 ( 0.2471% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.07)2p( 3.48)3p( 0.01) C 3 [core]2S( 0.85)2p( 2.52)3S( 0.01)3p( 0.03)3d( 0.01) C 4 [core]2S( 1.07)2p( 3.48)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.41)3p( 0.01) H 6 1S( 0.75) H 7 1S( 0.77) H 8 1S( 0.73) H 9 1S( 0.74) O 10 [core]2S( 1.69)2p( 4.83)3d( 0.01) H 11 1S( 0.73) H 12 1S( 0.74) H 13 1S( 0.75) H 14 1S( 0.77) 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 45.17503 0.82497 6 16 0 1 4 2 0.06 2(2) 1.90 45.17503 0.82497 6 16 0 1 4 2 0.06 3(1) 1.80 45.57513 0.42487 6 15 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99621 ( 99.968% of 12) Valence Lewis 33.57892 ( 98.762% of 34) ================== ============================ Total Lewis 45.57513 ( 99.076% of 46) ----------------------------------------------------- Valence non-Lewis 0.35632 ( 0.775% of 46) Rydberg non-Lewis 0.06855 ( 0.149% of 46) ================== ============================ Total non-Lewis 0.42487 ( 0.924% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98276) BD ( 1) C 1 - C 2 ( 49.66%) 0.7047* C 1 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0002 0.5116 -0.0055 0.0014 -0.1595 -0.0004 0.3499 0.0302 0.7674 -0.0024 -0.0024 -0.0077 0.0108 -0.0009 0.0174 ( 50.34%) 0.7095* C 2 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) 0.0000 0.5155 -0.0099 0.0015 0.1715 0.0108 -0.2397 0.0161 -0.8039 -0.0151 -0.0036 -0.0053 0.0131 -0.0024 0.0143 2. (1.98439) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0002 0.5137 -0.0052 0.0015 -0.3350 -0.0064 -0.7872 -0.0057 -0.0529 -0.0280 0.0134 -0.0011 -0.0016 -0.0124 -0.0104 ( 50.00%) 0.7071* C 5 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0002 0.5137 -0.0052 0.0015 0.3350 0.0064 0.7872 0.0057 -0.0529 -0.0280 0.0134 0.0011 0.0016 -0.0124 -0.0104 3. (1.98575) BD ( 1) C 1 - H 13 ( 62.41%) 0.7900* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 -0.4945 0.0002 0.0010 0.3278 -0.0189 -0.5038 0.0062 0.6271 -0.0044 0.0095 -0.0117 0.0179 0.0036 -0.0064 ( 37.59%) 0.6131* H 13 s(100.00%) -1.0000 -0.0015 4. (1.98252) BD ( 1) C 1 - H 14 ( 61.80%) 0.7861* C 1 s( 22.91%)p 3.36( 77.03%)d 0.00( 0.07%) -0.0001 0.4785 0.0089 -0.0013 0.8681 -0.0080 -0.0490 0.0156 -0.1166 -0.0193 -0.0043 -0.0033 0.0000 0.0219 -0.0127 ( 38.20%) 0.6181* H 14 s(100.00%) 1.0000 0.0025 5. (1.98661) BD ( 1) C 2 - C 3 ( 52.05%) 0.7215* C 2 s( 25.40%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0001 0.5040 0.0003 0.0009 0.0107 0.0002 -0.6823 0.0113 0.5284 0.0212 -0.0002 -0.0003 -0.0191 -0.0133 -0.0020 ( 47.95%) 0.6924* C 3 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) -0.0001 0.5856 0.0182 0.0003 0.0080 -0.0009 0.7067 0.0117 -0.3947 0.0282 0.0002 -0.0003 -0.0205 -0.0103 -0.0024 6. (1.97513) BD ( 1) C 2 - H 11 ( 63.16%) 0.7948* C 2 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) -0.0001 0.4973 -0.0001 -0.0009 0.5818 -0.0191 0.5842 0.0034 0.2685 -0.0018 0.0166 0.0104 0.0084 0.0013 -0.0087 ( 36.84%) 0.6069* H 11 s(100.00%) 1.0000 0.0011 7. (1.96201) BD ( 1) C 2 - H 12 ( 62.79%) 0.7924* C 2 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.06%) 0.0002 -0.4820 -0.0055 0.0007 0.7942 -0.0143 -0.3672 -0.0190 -0.0303 -0.0075 0.0117 0.0032 -0.0007 -0.0168 0.0129 ( 37.21%) 0.6100* H 12 s(100.00%) -1.0000 -0.0018 8. (1.98661) BD ( 1) C 3 - C 4 ( 47.95%) 0.6924* C 3 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) -0.0001 0.5856 0.0182 0.0003 -0.0080 0.0009 -0.7067 -0.0117 -0.3947 0.0282 0.0002 0.0003 0.0205 -0.0103 -0.0024 ( 52.05%) 0.7215* C 4 s( 25.40%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0001 0.5040 0.0003 0.0009 -0.0107 -0.0002 0.6823 -0.0113 0.5284 0.0212 -0.0002 0.0003 0.0191 -0.0133 -0.0020 9. (1.99751) BD ( 1) C 3 - O 10 ( 33.77%) 0.5812* C 3 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.11%) -0.0000 0.5557 -0.0584 -0.0031 0.0000 -0.0000 0.0000 0.0000 0.8261 0.0649 -0.0008 -0.0000 -0.0000 0.0045 0.0335 ( 66.23%) 0.8138* O 10 s( 44.62%)p 1.23( 55.02%)d 0.01( 0.35%) 0.0000 0.6679 -0.0136 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.7417 0.0095 -0.0002 0.0000 0.0000 0.0035 0.0594 10. (1.98944) BD ( 2) C 3 - O 10 ( 33.63%) 0.5799* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 -0.0000 -0.0000 -0.0000 0.9984 -0.0378 -0.0114 -0.0002 0.0000 -0.0000 -0.0000 0.0393 -0.0005 0.0000 0.0000 ( 66.37%) 0.8147* O 10 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0128 -0.0152 -0.0002 0.0000 0.0000 0.0000 -0.0574 0.0009 0.0000 0.0000 11. (1.98276) BD ( 1) C 4 - C 5 ( 50.34%) 0.7095* C 4 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) 0.0000 0.5155 -0.0099 0.0015 -0.1715 -0.0108 0.2397 -0.0161 -0.8039 -0.0151 -0.0036 0.0053 -0.0131 -0.0024 0.0143 ( 49.66%) 0.7047* C 5 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0002 0.5116 -0.0055 0.0014 0.1595 0.0004 -0.3499 -0.0302 0.7674 -0.0024 -0.0024 0.0077 -0.0108 -0.0009 0.0174 12. (1.97513) BD ( 1) C 4 - H 8 ( 63.16%) 0.7948* C 4 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) 0.0001 -0.4973 0.0001 0.0009 0.5818 -0.0191 0.5842 0.0034 -0.2685 0.0018 -0.0166 0.0104 0.0084 -0.0013 0.0087 ( 36.84%) 0.6069* H 8 s(100.00%) -1.0000 -0.0011 13. (1.96201) BD ( 1) C 4 - H 9 ( 62.79%) 0.7924* C 4 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.06%) -0.0002 0.4820 0.0055 -0.0007 0.7942 -0.0143 -0.3672 -0.0190 0.0303 0.0075 -0.0117 0.0032 -0.0007 0.0168 -0.0129 ( 37.21%) 0.6100* H 9 s(100.00%) 1.0000 0.0018 14. (1.98575) BD ( 1) C 5 - H 6 ( 62.41%) 0.7900* C 5 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 -0.4945 0.0002 0.0010 -0.3278 0.0189 0.5038 -0.0062 0.6271 -0.0044 0.0095 0.0117 -0.0179 0.0036 -0.0064 ( 37.59%) 0.6131* H 6 s(100.00%) -1.0000 -0.0015 15. (1.98252) BD ( 1) C 5 - H 7 ( 61.80%) 0.7861* C 5 s( 22.91%)p 3.36( 77.03%)d 0.00( 0.07%) 0.0001 -0.4785 -0.0089 0.0013 0.8681 -0.0080 -0.0490 0.0156 0.1166 0.0193 0.0043 -0.0033 0.0000 -0.0219 0.0127 ( 38.20%) 0.6181* H 7 s(100.00%) -1.0000 -0.0025 16. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 17. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 18. (1.99934) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 -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 19. (1.99921) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 20. (1.99933) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 21. (1.99978) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.97728) LP ( 1) O 10 s( 55.34%)p 0.81( 44.61%)d 0.00( 0.05%) -0.0005 0.7439 0.0077 0.0006 0.0000 0.0000 0.0000 0.0000 0.6679 0.0018 -0.0000 0.0000 0.0000 0.0021 -0.0231 23. (1.88072) LP ( 2) O 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0002 0.9987 0.0120 0.0000 0.0000 0.0000 -0.0006 -0.0469 0.0000 0.0000 24. (0.00306) RY*( 1) C 1 s( 1.75%)p48.94( 85.79%)d 7.11( 12.46%) 0.0000 -0.0139 0.1316 0.0025 -0.0265 -0.7267 0.0191 0.4127 -0.0216 -0.3974 0.0372 -0.0979 0.2037 0.2112 -0.1661 25. (0.00130) RY*( 2) C 1 s( 0.60%)p99.99( 69.59%)d49.99( 29.81%) -0.0000 0.0166 0.0654 0.0375 -0.0011 -0.5235 -0.0076 -0.2595 0.0082 0.5954 0.0005 -0.1641 -0.4706 0.2140 0.0624 26. (0.00093) RY*( 3) C 1 s( 0.03%)p99.99( 94.98%)d99.99( 4.99%) 0.0000 -0.0022 0.0156 0.0051 -0.0037 0.1782 -0.0218 0.8055 -0.0161 0.5181 0.1659 0.1394 -0.0231 0.0322 -0.0372 27. (0.00033) RY*( 4) C 1 s( 88.13%)p 0.02( 1.92%)d 0.11( 9.95%) -0.0000 -0.0001 0.9356 0.0767 -0.0049 0.1137 -0.0046 -0.0391 0.0058 -0.0682 0.1226 0.1304 -0.0488 0.0395 0.2521 28. (0.00024) RY*( 5) C 1 s( 6.29%)p 0.47( 2.96%)d14.44( 90.75%) -0.0000 0.0007 0.2489 0.0299 0.0005 0.0086 -0.0039 0.1353 -0.0024 0.1059 -0.5984 -0.4656 -0.0178 -0.5042 -0.2796 29. (0.00008) RY*( 6) C 1 s( 1.27%)p 5.90( 7.47%)d72.09( 91.26%) 30. (0.00007) RY*( 7) C 1 s( 4.41%)p 5.01( 22.11%)d16.66( 73.48%) 31. (0.00000) RY*( 8) C 1 s( 95.45%)p 0.02( 1.85%)d 0.03( 2.69%) 32. (0.00001) RY*( 9) C 1 s( 1.99%)p 6.05( 12.02%)d43.27( 86.00%) 33. (0.00001) RY*(10) C 1 s( 0.16%)p 9.00( 1.46%)d99.99( 98.38%) 34. (0.00279) RY*( 1) C 2 s( 1.67%)p53.49( 89.56%)d 5.24( 8.77%) 0.0000 -0.0165 0.1269 -0.0194 0.0264 0.4010 0.0131 0.4851 -0.0090 0.7060 -0.1161 -0.1461 -0.1648 0.1477 0.0627 35. (0.00177) RY*( 2) C 2 s( 8.54%)p 9.84( 84.09%)d 0.86( 7.37%) 0.0000 -0.0034 0.2906 0.0308 0.0172 0.6342 -0.0005 0.2108 0.0202 -0.6273 -0.1408 -0.1508 -0.0775 0.0538 -0.1491 36. (0.00140) RY*( 3) C 2 s( 7.93%)p10.19( 80.76%)d 1.43( 11.31%) -0.0000 -0.0128 0.2793 -0.0331 -0.0082 -0.5221 -0.0011 0.6928 -0.0045 -0.2344 0.1432 0.1079 -0.2383 -0.0843 0.1308 37. (0.00043) RY*( 4) C 2 s( 53.93%)p 0.15( 8.20%)d 0.70( 37.87%) -0.0000 0.0023 0.7343 0.0078 0.0009 -0.1056 -0.0095 -0.1561 -0.0171 0.2147 -0.0065 0.1157 0.2882 -0.2215 -0.4829 38. (0.00019) RY*( 5) C 2 s( 1.20%)p 1.31( 1.57%)d81.33( 97.24%) 0.0000 0.0019 0.0863 0.0671 0.0031 0.1179 0.0033 -0.0419 0.0021 -0.0005 -0.4892 0.8010 -0.0492 -0.0195 0.2978 39. (0.00011) RY*( 6) C 2 s( 33.39%)p 0.35( 11.57%)d 1.65( 55.03%) 0.0000 0.0118 0.4802 0.3212 -0.0049 0.0268 0.0036 -0.3386 0.0003 0.0182 0.2941 -0.1511 -0.1782 0.2108 0.6040 40. (0.00005) RY*( 7) C 2 s( 0.56%)p13.58( 7.61%)d99.99( 91.83%) 41. (0.00002) RY*( 8) C 2 s( 0.79%)p11.94( 9.39%)d99.99( 89.82%) 42. (0.00000) RY*( 9) C 2 s( 91.02%)p 0.03( 2.96%)d 0.07( 6.03%) 43. (0.00001) RY*(10) C 2 s( 1.02%)p 4.35( 4.44%)d92.46( 94.53%) 44. (0.01805) RY*( 1) C 3 s( 18.52%)p 4.40( 81.38%)d 0.01( 0.11%) 0.0000 0.0669 0.4221 -0.0501 0.0000 -0.0000 0.0000 0.0000 0.0540 -0.9005 -0.0013 -0.0000 -0.0000 0.0020 0.0324 45. (0.00529) RY*( 2) C 3 s( 0.00%)p 1.00( 56.95%)d 0.76( 43.05%) 0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0097 -0.0315 0.7540 0.0000 -0.0000 -0.0000 -0.0148 -0.6559 0.0000 0.0000 46. (0.00281) RY*( 3) C 3 s( 0.00%)p 1.00( 77.66%)d 0.29( 22.34%) -0.0000 0.0000 0.0000 0.0000 0.0519 0.8793 0.0005 -0.0258 -0.0000 0.0000 0.0000 -0.4726 -0.0060 -0.0000 -0.0000 47. (0.00172) RY*( 4) C 3 s( 64.72%)p 0.19( 12.23%)d 0.36( 23.05%) 0.0000 -0.0091 0.7868 0.1675 -0.0000 0.0000 -0.0000 -0.0000 0.0544 0.3455 -0.0334 0.0000 0.0000 -0.1582 -0.4520 48. (0.00103) RY*( 5) C 3 s( 0.00%)p 1.00( 43.14%)d 1.32( 56.86%) -0.0000 0.0000 0.0000 0.0000 0.0015 0.0260 0.0110 0.6562 -0.0000 0.0000 0.0000 0.0031 0.7541 -0.0000 -0.0000 49. (0.00040) RY*( 6) C 3 s( 0.32%)p 0.18( 0.06%)d99.99( 99.62%) -0.0000 -0.0031 0.0467 -0.0324 -0.0000 0.0000 -0.0000 -0.0000 0.0026 0.0240 0.9888 0.0000 0.0000 -0.1227 0.0578 50. (0.00030) RY*( 7) C 3 s( 35.21%)p 0.06( 1.96%)d 1.78( 62.82%) -0.0000 -0.0129 0.3066 0.5079 -0.0000 0.0000 -0.0000 -0.0000 -0.0089 0.1397 0.0061 0.0000 0.0000 0.3856 0.6925 51. (0.00006) RY*( 8) C 3 s( 67.07%)p 0.06( 4.11%)d 0.43( 28.82%) 52. (0.00001) RY*( 9) C 3 s( 14.27%)p 0.02( 0.27%)d 5.99( 85.45%) 53. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 22.49%)d 3.45( 77.51%) 54. (0.00279) RY*( 1) C 4 s( 1.67%)p53.49( 89.56%)d 5.24( 8.77%) 0.0000 -0.0165 0.1269 -0.0194 -0.0264 -0.4010 -0.0131 -0.4851 -0.0090 0.7060 -0.1161 0.1461 0.1648 0.1477 0.0627 55. (0.00177) RY*( 2) C 4 s( 8.54%)p 9.84( 84.09%)d 0.86( 7.37%) -0.0000 -0.0034 0.2906 0.0308 -0.0172 -0.6342 0.0005 -0.2108 0.0202 -0.6273 -0.1408 0.1508 0.0775 0.0538 -0.1491 56. (0.00140) RY*( 3) C 4 s( 7.93%)p10.19( 80.76%)d 1.43( 11.31%) 0.0000 -0.0128 0.2793 -0.0331 0.0082 0.5221 0.0011 -0.6928 -0.0045 -0.2344 0.1432 -0.1079 0.2383 -0.0843 0.1308 57. (0.00043) RY*( 4) C 4 s( 53.93%)p 0.15( 8.20%)d 0.70( 37.87%) 0.0000 0.0023 0.7343 0.0078 -0.0009 0.1056 0.0095 0.1561 -0.0171 0.2147 -0.0065 -0.1157 -0.2882 -0.2215 -0.4829 58. (0.00019) RY*( 5) C 4 s( 1.20%)p 1.31( 1.57%)d81.33( 97.24%) 0.0000 0.0019 0.0863 0.0671 -0.0031 -0.1179 -0.0033 0.0419 0.0021 -0.0005 -0.4892 -0.8010 0.0492 -0.0195 0.2978 59. (0.00011) RY*( 6) C 4 s( 33.39%)p 0.35( 11.57%)d 1.65( 55.03%) -0.0000 0.0118 0.4802 0.3212 0.0049 -0.0268 -0.0036 0.3386 0.0003 0.0182 0.2941 0.1511 0.1782 0.2108 0.6040 60. (0.00005) RY*( 7) C 4 s( 0.56%)p13.58( 7.61%)d99.99( 91.83%) 61. (0.00002) RY*( 8) C 4 s( 0.79%)p11.94( 9.39%)d99.99( 89.82%) 62. (0.00000) RY*( 9) C 4 s( 91.02%)p 0.03( 2.96%)d 0.07( 6.03%) 63. (0.00001) RY*(10) C 4 s( 1.02%)p 4.35( 4.44%)d92.46( 94.53%) 64. (0.00306) RY*( 1) C 5 s( 1.75%)p48.94( 85.79%)d 7.11( 12.46%) 0.0000 -0.0139 0.1316 0.0025 0.0265 0.7267 -0.0191 -0.4127 -0.0216 -0.3974 0.0372 0.0979 -0.2037 0.2112 -0.1661 65. (0.00130) RY*( 2) C 5 s( 0.60%)p99.99( 69.59%)d49.99( 29.81%) -0.0000 0.0166 0.0654 0.0375 0.0011 0.5235 0.0076 0.2595 0.0082 0.5954 0.0005 0.1641 0.4706 0.2140 0.0624 66. (0.00093) RY*( 3) C 5 s( 0.03%)p99.99( 94.98%)d99.99( 4.99%) 0.0000 -0.0022 0.0156 0.0051 0.0037 -0.1782 0.0218 -0.8055 -0.0161 0.5181 0.1659 -0.1394 0.0231 0.0322 -0.0372 67. (0.00033) RY*( 4) C 5 s( 88.13%)p 0.02( 1.92%)d 0.11( 9.95%) -0.0000 -0.0001 0.9356 0.0767 0.0049 -0.1137 0.0046 0.0391 0.0058 -0.0682 0.1226 -0.1304 0.0488 0.0395 0.2521 68. (0.00024) RY*( 5) C 5 s( 6.29%)p 0.47( 2.96%)d14.44( 90.75%) 0.0000 0.0007 0.2489 0.0299 -0.0005 -0.0086 0.0039 -0.1353 -0.0024 0.1059 -0.5984 0.4656 0.0178 -0.5042 -0.2796 69. (0.00008) RY*( 6) C 5 s( 1.27%)p 5.90( 7.47%)d72.09( 91.26%) 70. (0.00007) RY*( 7) C 5 s( 4.41%)p 5.01( 22.11%)d16.66( 73.48%) 71. (0.00000) RY*( 8) C 5 s( 95.45%)p 0.02( 1.85%)d 0.03( 2.69%) 72. (0.00001) RY*( 9) C 5 s( 1.99%)p 6.05( 12.02%)d43.27( 86.00%) 73. (0.00001) RY*(10) C 5 s( 0.16%)p 9.00( 1.46%)d99.99( 98.38%) 74. (0.00094) RY*( 1) H 6 s(100.00%) -0.0015 1.0000 75. (0.00149) RY*( 1) H 7 s(100.00%) -0.0025 1.0000 76. (0.00105) RY*( 1) H 8 s(100.00%) -0.0011 1.0000 77. (0.00119) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 78. (0.00307) RY*( 1) O 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0165 -0.0114 0.9997 0.0000 0.0000 0.0000 0.0016 0.0118 0.0000 0.0000 79. (0.00055) RY*( 2) O 10 s( 76.69%)p 0.27( 20.74%)d 0.03( 2.57%) 0.0000 0.0100 0.8728 -0.0704 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.4547 0.0355 0.0000 0.0000 -0.0038 -0.1563 80. (0.00013) RY*( 3) O 10 s( 31.02%)p 0.04( 1.39%)d 2.18( 67.59%) -0.0000 -0.0186 0.2431 0.5007 0.0000 0.0000 0.0000 0.0000 0.0448 0.1091 0.0323 0.0000 0.0000 0.1350 0.8104 81. (0.00007) RY*( 4) O 10 s( 0.00%)p 1.00( 94.69%)d 0.06( 5.31%) 82. (0.00005) RY*( 5) O 10 s( 38.39%)p 1.58( 60.53%)d 0.03( 1.08%) 83. (0.00003) RY*( 6) O 10 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 84. (0.00000) RY*( 7) O 10 s( 0.00%)p 1.00( 4.62%)d20.66( 95.38%) 85. (0.00000) RY*( 8) O 10 s( 52.82%)p 0.33( 17.63%)d 0.56( 29.55%) 86. (0.00000) RY*( 9) O 10 s( 0.75%)p 0.00( 0.00%)d99.99( 99.24%) 87. (0.00001) RY*(10) O 10 s( 0.37%)p 0.22( 0.08%)d99.99( 99.56%) 88. (0.00105) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 89. (0.00119) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 90. (0.00094) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 91. (0.00149) RY*( 1) H 14 s(100.00%) -0.0025 1.0000 92. (0.01060) BD*( 1) C 1 - C 2 ( 50.34%) 0.7095* C 1 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0002 0.5116 -0.0055 0.0014 -0.1595 -0.0004 0.3499 0.0302 0.7674 -0.0024 -0.0024 -0.0077 0.0108 -0.0009 0.0174 ( 49.66%) -0.7047* C 2 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) 0.0000 0.5155 -0.0099 0.0015 0.1715 0.0108 -0.2397 0.0161 -0.8039 -0.0151 -0.0036 -0.0053 0.0131 -0.0024 0.0143 93. (0.01411) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0002 0.5137 -0.0052 0.0015 -0.3350 -0.0064 -0.7872 -0.0057 -0.0529 -0.0280 0.0134 -0.0011 -0.0016 -0.0124 -0.0104 ( 50.00%) -0.7071* C 5 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0002 0.5137 -0.0052 0.0015 0.3350 0.0064 0.7872 0.0057 -0.0529 -0.0280 0.0134 0.0011 0.0016 -0.0124 -0.0104 94. (0.01107) BD*( 1) C 1 - H 13 ( 37.59%) 0.6131* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 0.4945 -0.0002 -0.0010 -0.3278 0.0189 0.5038 -0.0062 -0.6271 0.0044 -0.0095 0.0117 -0.0179 -0.0036 0.0064 ( 62.41%) -0.7900* H 13 s(100.00%) 1.0000 0.0015 95. (0.01375) BD*( 1) C 1 - H 14 ( 38.20%) 0.6181* C 1 s( 22.91%)p 3.36( 77.03%)d 0.00( 0.07%) 0.0001 -0.4785 -0.0089 0.0013 -0.8681 0.0080 0.0490 -0.0156 0.1166 0.0193 0.0043 0.0033 -0.0000 -0.0219 0.0127 ( 61.80%) -0.7861* H 14 s(100.00%) -1.0000 -0.0025 96. (0.06761) BD*( 1) C 2 - C 3 ( 47.95%) 0.6924* C 2 s( 25.40%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0001 -0.5040 -0.0003 -0.0009 -0.0107 -0.0002 0.6823 -0.0113 -0.5284 -0.0212 0.0002 0.0003 0.0191 0.0133 0.0020 ( 52.05%) -0.7215* C 3 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) 0.0001 -0.5856 -0.0182 -0.0003 -0.0080 0.0009 -0.7067 -0.0117 0.3947 -0.0282 -0.0002 0.0003 0.0205 0.0103 0.0024 97. (0.00924) BD*( 1) C 2 - H 11 ( 36.84%) 0.6069* C 2 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) 0.0001 -0.4973 0.0001 0.0009 -0.5818 0.0191 -0.5842 -0.0034 -0.2685 0.0018 -0.0166 -0.0104 -0.0084 -0.0013 0.0087 ( 63.16%) -0.7948* H 11 s(100.00%) -1.0000 -0.0011 98. (0.01171) BD*( 1) C 2 - H 12 ( 37.21%) 0.6100* C 2 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.06%) -0.0002 0.4820 0.0055 -0.0007 -0.7942 0.0143 0.3672 0.0190 0.0303 0.0075 -0.0117 -0.0032 0.0007 0.0168 -0.0129 ( 62.79%) -0.7924* H 12 s(100.00%) 1.0000 0.0018 99. (0.06761) BD*( 1) C 3 - C 4 ( 52.05%) 0.7215* C 3 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) -0.0001 0.5856 0.0182 0.0003 -0.0080 0.0009 -0.7067 -0.0117 -0.3947 0.0282 0.0002 0.0003 0.0205 -0.0103 -0.0024 ( 47.95%) -0.6924* C 4 s( 25.40%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0001 0.5040 0.0003 0.0009 -0.0107 -0.0002 0.6823 -0.0113 0.5284 0.0212 -0.0002 0.0003 0.0191 -0.0133 -0.0020 100. (0.01327) BD*( 1) C 3 - O 10 ( 66.23%) 0.8138* C 3 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.11%) -0.0000 0.5557 -0.0584 -0.0031 0.0000 -0.0000 0.0000 0.0000 0.8261 0.0649 -0.0008 -0.0000 -0.0000 0.0045 0.0335 ( 33.77%) -0.5812* O 10 s( 44.62%)p 1.23( 55.02%)d 0.01( 0.35%) 0.0000 0.6679 -0.0136 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.7417 0.0095 -0.0002 0.0000 0.0000 0.0035 0.0594 101. (0.08100) BD*( 2) C 3 - O 10 ( 66.37%) 0.8147* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 -0.0000 -0.0000 -0.0000 0.9984 -0.0378 -0.0114 -0.0002 0.0000 -0.0000 -0.0000 0.0393 -0.0005 0.0000 0.0000 ( 33.63%) -0.5799* O 10 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0128 -0.0152 -0.0002 0.0000 0.0000 0.0000 -0.0574 0.0009 0.0000 0.0000 102. (0.01060) BD*( 1) C 4 - C 5 ( 49.66%) 0.7047* C 4 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) -0.0000 -0.5155 0.0099 -0.0015 0.1715 0.0108 -0.2397 0.0161 0.8039 0.0151 0.0036 -0.0053 0.0131 0.0024 -0.0143 ( 50.34%) -0.7095* C 5 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) -0.0002 -0.5116 0.0055 -0.0014 -0.1595 -0.0004 0.3499 0.0302 -0.7674 0.0024 0.0024 -0.0077 0.0108 0.0009 -0.0174 103. (0.00924) BD*( 1) C 4 - H 8 ( 36.84%) 0.6069* C 4 s( 24.73%)p 3.04( 75.22%)d 0.00( 0.05%) -0.0001 0.4973 -0.0001 -0.0009 -0.5818 0.0191 -0.5842 -0.0034 0.2685 -0.0018 0.0166 -0.0104 -0.0084 0.0013 -0.0087 ( 63.16%) -0.7948* H 8 s(100.00%) 1.0000 0.0011 104. (0.01171) BD*( 1) C 4 - H 9 ( 37.21%) 0.6100* C 4 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.06%) 0.0002 -0.4820 -0.0055 0.0007 -0.7942 0.0143 0.3672 0.0190 -0.0303 -0.0075 0.0117 -0.0032 0.0007 -0.0168 0.0129 ( 62.79%) -0.7924* H 9 s(100.00%) -1.0000 -0.0018 105. (0.01107) BD*( 1) C 5 - H 6 ( 37.59%) 0.6131* C 5 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 0.4945 -0.0002 -0.0010 0.3278 -0.0189 -0.5038 0.0062 -0.6271 0.0044 -0.0095 -0.0117 0.0179 -0.0036 0.0064 ( 62.41%) -0.7900* H 6 s(100.00%) 1.0000 0.0015 106. (0.01375) BD*( 1) C 5 - H 7 ( 38.20%) 0.6181* C 5 s( 22.91%)p 3.36( 77.03%)d 0.00( 0.07%) -0.0001 0.4785 0.0089 -0.0013 -0.8681 0.0080 0.0490 -0.0156 -0.1166 -0.0193 -0.0043 0.0033 -0.0000 0.0219 -0.0127 ( 61.80%) -0.7861* H 7 s(100.00%) 1.0000 0.0025 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 23.6 119.3 28.3 112.8 5.5 160.6 309.2 5.5 2. BD ( 1) C 1 - C 5 90.0 247.0 95.3 246.7 5.4 95.3 66.7 5.4 4. BD ( 1) C 1 - H 14 97.5 356.4 99.0 357.8 2.0 -- -- -- 5. BD ( 1) C 2 - C 3 55.0 270.0 50.7 270.9 4.4 117.0 89.4 8.0 6. BD ( 1) C 2 - H 11 72.0 44.6 71.9 46.2 1.6 -- -- -- 7. BD ( 1) C 2 - H 12 87.8 156.1 87.5 153.6 2.5 -- -- -- 8. BD ( 1) C 3 - C 4 125.0 270.0 117.0 269.4 8.0 50.7 90.9 4.4 10. BD ( 2) C 3 - O 10 0.0 0.0 90.0 359.3 90.0 90.0 359.1 90.0 11. BD ( 1) C 4 - C 5 156.4 119.3 160.6 129.2 5.5 28.3 292.8 5.5 12. BD ( 1) C 4 - H 8 72.0 224.6 71.9 226.2 1.6 -- -- -- 13. BD ( 1) C 4 - H 9 87.8 336.1 87.5 333.6 2.5 -- -- -- 15. BD ( 1) C 5 - H 7 97.5 176.4 99.0 177.8 2.0 -- -- -- 22. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2) O 10 -- -- 90.0 89.1 -- -- -- -- 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 / 64. RY*( 1) C 5 0.54 1.73 0.027 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 1 - C 5 0.50 0.96 0.020 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) C 1 - H 13 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 2 - H 11 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 3 - O 10 3.99 1.22 0.062 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 5 - H 6 2.06 1.02 0.041 2. BD ( 1) C 1 - C 5 / 35. RY*( 2) C 2 0.74 1.51 0.030 2. BD ( 1) C 1 - C 5 / 55. RY*( 2) C 4 0.74 1.51 0.030 2. BD ( 1) C 1 - C 5 / 92. BD*( 1) C 1 - C 2 0.52 0.96 0.020 2. BD ( 1) C 1 - C 5 / 94. BD*( 1) C 1 - H 13 0.51 1.02 0.020 2. BD ( 1) C 1 - C 5 / 96. BD*( 1) C 2 - C 3 0.57 0.98 0.021 2. BD ( 1) C 1 - C 5 / 97. BD*( 1) C 2 - H 11 1.98 1.01 0.040 2. BD ( 1) C 1 - C 5 / 99. BD*( 1) C 3 - C 4 0.57 0.98 0.021 2. BD ( 1) C 1 - C 5 /102. BD*( 1) C 4 - C 5 0.52 0.96 0.020 2. BD ( 1) C 1 - C 5 /103. BD*( 1) C 4 - H 8 1.98 1.01 0.040 2. BD ( 1) C 1 - C 5 /105. BD*( 1) C 5 - H 6 0.51 1.02 0.020 3. BD ( 1) C 1 - H 13 / 36. RY*( 3) C 2 0.59 1.40 0.026 3. BD ( 1) C 1 - H 13 / 65. RY*( 2) C 5 0.57 1.52 0.026 3. BD ( 1) C 1 - H 13 / 96. BD*( 1) C 2 - C 3 1.63 0.89 0.034 3. BD ( 1) C 1 - H 13 /102. BD*( 1) C 4 - C 5 2.08 0.87 0.038 4. BD ( 1) C 1 - H 14 / 34. RY*( 1) C 2 0.65 1.40 0.027 4. BD ( 1) C 1 - H 14 / 64. RY*( 1) C 5 0.53 1.63 0.026 4. BD ( 1) C 1 - H 14 / 98. BD*( 1) C 2 - H 12 2.49 0.90 0.042 4. BD ( 1) C 1 - H 14 /106. BD*( 1) C 5 - H 7 2.59 0.91 0.043 5. BD ( 1) C 2 - C 3 / 54. RY*( 1) C 4 0.57 1.53 0.026 5. BD ( 1) C 2 - C 3 / 78. RY*( 1) O 10 1.17 1.78 0.041 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 1 - C 2 0.65 1.00 0.023 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 1 - H 13 1.85 1.05 0.039 5. BD ( 1) C 2 - C 3 / 97. BD*( 1) C 2 - H 11 0.50 1.05 0.020 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 3 - O 10 0.52 1.25 0.023 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 4 - H 8 0.87 1.05 0.027 6. BD ( 1) C 2 - H 11 / 25. RY*( 2) C 1 0.51 1.53 0.025 6. BD ( 1) C 2 - H 11 / 93. BD*( 1) C 1 - C 5 1.84 0.87 0.036 6. BD ( 1) C 2 - H 11 / 99. BD*( 1) C 3 - C 4 1.82 0.89 0.036 6. BD ( 1) C 2 - H 11 /101. BD*( 2) C 3 - O 10 2.78 0.53 0.035 7. BD ( 1) C 2 - H 12 / 24. RY*( 1) C 1 0.59 1.63 0.028 7. BD ( 1) C 2 - H 12 / 46. RY*( 3) C 3 0.59 1.47 0.026 7. BD ( 1) C 2 - H 12 / 95. BD*( 1) C 1 - H 14 2.25 0.92 0.041 7. BD ( 1) C 2 - H 12 / 99. BD*( 1) C 3 - C 4 0.81 0.89 0.024 7. BD ( 1) C 2 - H 12 /101. BD*( 2) C 3 - O 10 6.20 0.53 0.052 8. BD ( 1) C 3 - C 4 / 34. RY*( 1) C 2 0.57 1.53 0.026 8. BD ( 1) C 3 - C 4 / 78. RY*( 1) O 10 1.17 1.78 0.041 8. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 2 - H 11 0.87 1.05 0.027 8. BD ( 1) C 3 - C 4 /100. BD*( 1) C 3 - O 10 0.52 1.25 0.023 8. BD ( 1) C 3 - C 4 /102. BD*( 1) C 4 - C 5 0.65 1.00 0.023 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 4 - H 8 0.50 1.05 0.020 8. BD ( 1) C 3 - C 4 /105. BD*( 1) C 5 - H 6 1.85 1.05 0.039 9. BD ( 1) C 3 - O 10 / 44. RY*( 1) C 3 1.68 1.85 0.050 9. BD ( 1) C 3 - O 10 / 96. BD*( 1) C 2 - C 3 0.67 1.48 0.029 9. BD ( 1) C 3 - O 10 / 99. BD*( 1) C 3 - C 4 0.67 1.48 0.029 10. BD ( 2) C 3 - O 10 / 97. BD*( 1) C 2 - H 11 0.69 0.79 0.021 10. BD ( 2) C 3 - O 10 / 98. BD*( 1) C 2 - H 12 1.35 0.78 0.029 10. BD ( 2) C 3 - O 10 /103. BD*( 1) C 4 - H 8 0.69 0.79 0.021 10. BD ( 2) C 3 - O 10 /104. BD*( 1) C 4 - H 9 1.35 0.78 0.029 11. BD ( 1) C 4 - C 5 / 24. RY*( 1) C 1 0.54 1.73 0.027 11. BD ( 1) C 4 - C 5 / 93. BD*( 1) C 1 - C 5 0.50 0.96 0.020 11. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 1 - H 13 2.06 1.02 0.041 11. BD ( 1) C 4 - C 5 /100. BD*( 1) C 3 - O 10 3.99 1.22 0.062 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 4 - H 8 0.51 1.02 0.020 11. BD ( 1) C 4 - C 5 /105. BD*( 1) C 5 - H 6 0.51 1.02 0.020 12. BD ( 1) C 4 - H 8 / 65. RY*( 2) C 5 0.51 1.53 0.025 12. BD ( 1) C 4 - H 8 / 93. BD*( 1) C 1 - C 5 1.84 0.87 0.036 12. BD ( 1) C 4 - H 8 / 96. BD*( 1) C 2 - C 3 1.82 0.89 0.036 12. BD ( 1) C 4 - H 8 /101. BD*( 2) C 3 - O 10 2.78 0.53 0.035 13. BD ( 1) C 4 - H 9 / 46. RY*( 3) C 3 0.59 1.47 0.026 13. BD ( 1) C 4 - H 9 / 64. RY*( 1) C 5 0.59 1.63 0.028 13. BD ( 1) C 4 - H 9 / 96. BD*( 1) C 2 - C 3 0.81 0.89 0.024 13. BD ( 1) C 4 - H 9 /101. BD*( 2) C 3 - O 10 6.20 0.53 0.052 13. BD ( 1) C 4 - H 9 /106. BD*( 1) C 5 - H 7 2.25 0.92 0.041 14. BD ( 1) C 5 - H 6 / 25. RY*( 2) C 1 0.57 1.52 0.026 14. BD ( 1) C 5 - H 6 / 56. RY*( 3) C 4 0.59 1.40 0.026 14. BD ( 1) C 5 - H 6 / 92. BD*( 1) C 1 - C 2 2.08 0.87 0.038 14. BD ( 1) C 5 - H 6 / 99. BD*( 1) C 3 - C 4 1.63 0.89 0.034 15. BD ( 1) C 5 - H 7 / 24. RY*( 1) C 1 0.53 1.63 0.026 15. BD ( 1) C 5 - H 7 / 54. RY*( 1) C 4 0.65 1.40 0.027 15. BD ( 1) C 5 - H 7 / 95. BD*( 1) C 1 - H 14 2.59 0.91 0.043 15. BD ( 1) C 5 - H 7 /104. BD*( 1) C 4 - H 9 2.49 0.90 0.042 16. CR ( 1) C 1 / 34. RY*( 1) C 2 0.64 10.97 0.075 16. CR ( 1) C 1 / 66. RY*( 3) C 5 0.98 10.74 0.091 17. CR ( 1) C 2 / 26. RY*( 3) C 1 0.79 10.73 0.082 17. CR ( 1) C 2 / 45. RY*( 2) C 3 1.00 11.62 0.096 17. CR ( 1) C 2 /100. BD*( 1) C 3 - O 10 0.67 10.69 0.076 18. CR ( 1) C 3 / 35. RY*( 2) C 2 0.51 11.06 0.067 18. CR ( 1) C 3 / 36. RY*( 3) C 2 0.62 11.05 0.074 18. CR ( 1) C 3 / 55. RY*( 2) C 4 0.51 11.06 0.067 18. CR ( 1) C 3 / 56. RY*( 3) C 4 0.62 11.05 0.074 19. CR ( 1) C 4 / 45. RY*( 2) C 3 1.00 11.62 0.096 19. CR ( 1) C 4 / 66. RY*( 3) C 5 0.79 10.73 0.082 19. CR ( 1) C 4 /100. BD*( 1) C 3 - O 10 0.67 10.69 0.076 20. CR ( 1) C 5 / 26. RY*( 3) C 1 0.98 10.74 0.091 20. CR ( 1) C 5 / 54. RY*( 1) C 4 0.64 10.97 0.075 21. CR ( 1) O 10 / 44. RY*( 1) C 3 6.63 19.62 0.323 21. CR ( 1) O 10 / 96. BD*( 1) C 2 - C 3 0.60 19.25 0.097 21. CR ( 1) O 10 / 99. BD*( 1) C 3 - C 4 0.60 19.25 0.097 22. LP ( 1) O 10 / 44. RY*( 1) C 3 17.90 1.42 0.143 22. LP ( 1) O 10 / 96. BD*( 1) C 2 - C 3 2.02 1.06 0.042 22. LP ( 1) O 10 / 99. BD*( 1) C 3 - C 4 2.02 1.06 0.042 23. LP ( 2) O 10 / 45. RY*( 2) C 3 1.77 1.81 0.052 23. LP ( 2) O 10 / 48. RY*( 5) C 3 1.76 2.11 0.056 23. LP ( 2) O 10 / 92. BD*( 1) C 1 - C 2 0.51 0.62 0.016 23. LP ( 2) O 10 / 96. BD*( 1) C 2 - C 3 22.42 0.64 0.109 23. LP ( 2) O 10 / 99. BD*( 1) C 3 - C 4 22.42 0.64 0.109 23. LP ( 2) O 10 /102. BD*( 1) C 4 - C 5 0.51 0.62 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H8O) 1. BD ( 1) C 1 - C 2 1.98276 -0.58969 100(v),105(v),64(v),97(g) 94(g) 2. BD ( 1) C 1 - C 5 1.98439 -0.58740 97(v),103(v),35(v),55(v) 96(v),99(v),92(g),102(g) 94(g),105(g) 3. BD ( 1) C 1 - H 13 1.98575 -0.49368 102(v),96(v),36(v),65(v) 4. BD ( 1) C 1 - H 14 1.98252 -0.48908 106(v),98(v),34(v),64(v) 5. BD ( 1) C 2 - C 3 1.98661 -0.62253 94(v),78(v),103(v),92(g) 54(v),100(g) 6. BD ( 1) C 2 - H 11 1.97513 -0.49844 101(v),99(v),93(v),25(v) 7. BD ( 1) C 2 - H 12 1.96201 -0.49724 101(v),95(v),99(v),46(v) 24(v) 8. BD ( 1) C 3 - C 4 1.98661 -0.62253 105(v),78(v),97(v),102(g) 34(v),100(g) 9. BD ( 1) C 3 - O 10 1.99751 -1.08926 44(g),96(g),99(g) 10. BD ( 2) C 3 - O 10 1.98944 -0.36820 98(v),104(v),97(v),103(v) 11. BD ( 1) C 4 - C 5 1.98276 -0.58969 100(v),94(v),24(v),103(g) 105(g) 12. BD ( 1) C 4 - H 8 1.97513 -0.49844 101(v),96(v),93(v),65(v) 13. BD ( 1) C 4 - H 9 1.96201 -0.49724 101(v),106(v),96(v),46(v) 64(v) 14. BD ( 1) C 5 - H 6 1.98575 -0.49368 92(v),99(v),56(v),25(v) 15. BD ( 1) C 5 - H 7 1.98252 -0.48908 95(v),104(v),54(v),24(v) 16. CR ( 1) C 1 1.99933 -10.06217 66(v),34(v) 17. CR ( 1) C 2 1.99921 -10.05997 45(v),26(v),100(v) 18. CR ( 1) C 3 1.99934 -10.13965 36(v),56(v),35(v),55(v) 19. CR ( 1) C 4 1.99921 -10.05997 45(v),66(v),100(v) 20. CR ( 1) C 5 1.99933 -10.06217 26(v),54(v) 21. CR ( 1) O 10 1.99978 -18.85794 44(v),96(v),99(v) 22. LP ( 1) O 10 1.97728 -0.66378 44(v),96(v),99(v) 23. LP ( 2) O 10 1.88072 -0.24828 96(v),99(v),45(v),48(v) 92(r),102(r) 24. RY*( 1) C 1 0.00306 1.13644 25. RY*( 2) C 1 0.00130 1.02878 26. RY*( 3) C 1 0.00093 0.67480 27. RY*( 4) C 1 0.00033 1.56310 28. RY*( 5) C 1 0.00024 1.81950 29. RY*( 6) C 1 0.00008 2.12611 30. RY*( 7) C 1 0.00007 1.85339 31. RY*( 8) C 1 0.00000 4.01772 32. RY*( 9) C 1 0.00001 1.93538 33. RY*( 10) C 1 0.00001 2.04609 34. RY*( 1) C 2 0.00279 0.91145 35. RY*( 2) C 2 0.00177 0.92128 36. RY*( 3) C 2 0.00140 0.90543 37. RY*( 4) C 2 0.00043 1.63953 38. RY*( 5) C 2 0.00019 1.86019 39. RY*( 6) C 2 0.00011 2.02810 40. RY*( 7) C 2 0.00005 2.15742 41. RY*( 8) C 2 0.00002 1.97552 42. RY*( 9) C 2 0.00000 3.89784 43. RY*( 10) C 2 0.00001 2.06479 44. RY*( 1) C 3 0.01805 0.76001 45. RY*( 2) C 3 0.00529 1.55833 46. RY*( 3) C 3 0.00281 0.96793 47. RY*( 4) C 3 0.00172 1.43290 48. RY*( 5) C 3 0.00103 1.85672 49. RY*( 6) C 3 0.00040 1.93165 50. RY*( 7) C 3 0.00030 2.22452 51. RY*( 8) C 3 0.00006 3.79111 52. RY*( 9) C 3 0.00001 2.35963 53. RY*( 10) C 3 0.00001 1.91914 54. RY*( 1) C 4 0.00279 0.91145 55. RY*( 2) C 4 0.00177 0.92128 56. RY*( 3) C 4 0.00140 0.90543 57. RY*( 4) C 4 0.00043 1.63953 58. RY*( 5) C 4 0.00019 1.86019 59. RY*( 6) C 4 0.00011 2.02810 60. RY*( 7) C 4 0.00005 2.15742 61. RY*( 8) C 4 0.00002 1.97552 62. RY*( 9) C 4 0.00000 3.89784 63. RY*( 10) C 4 0.00001 2.06479 64. RY*( 1) C 5 0.00306 1.13644 65. RY*( 2) C 5 0.00130 1.02878 66. RY*( 3) C 5 0.00093 0.67480 67. RY*( 4) C 5 0.00033 1.56310 68. RY*( 5) C 5 0.00024 1.81950 69. RY*( 6) C 5 0.00008 2.12611 70. RY*( 7) C 5 0.00007 1.85339 71. RY*( 8) C 5 0.00000 4.01772 72. RY*( 9) C 5 0.00001 1.93538 73. RY*( 10) C 5 0.00001 2.04609 74. RY*( 1) H 6 0.00094 0.63329 75. RY*( 1) H 7 0.00149 0.65413 76. RY*( 1) H 8 0.00105 0.64030 77. RY*( 1) H 9 0.00119 0.65267 78. RY*( 1) O 10 0.00307 1.15682 79. RY*( 2) O 10 0.00055 2.12595 80. RY*( 3) O 10 0.00013 2.71025 81. RY*( 4) O 10 0.00007 1.05825 82. RY*( 5) O 10 0.00005 1.25998 83. RY*( 6) O 10 0.00003 2.02864 84. RY*( 7) O 10 0.00000 1.90033 85. RY*( 8) O 10 0.00000 3.19461 86. RY*( 9) O 10 0.00000 1.86104 87. RY*( 10) O 10 0.00001 1.81815 88. RY*( 1) H 11 0.00105 0.64030 89. RY*( 1) H 12 0.00119 0.65267 90. RY*( 1) H 13 0.00094 0.63329 91. RY*( 1) H 14 0.00149 0.65413 92. BD*( 1) C 1 - C 2 0.01060 0.37610 93. BD*( 1) C 1 - C 5 0.01411 0.37256 94. BD*( 1) C 1 - H 13 0.01107 0.43092 95. BD*( 1) C 1 - H 14 0.01375 0.41859 96. BD*( 1) C 2 - C 3 0.06761 0.39547 97. BD*( 1) C 2 - H 11 0.00924 0.42679 98. BD*( 1) C 2 - H 12 0.01171 0.41399 99. BD*( 1) C 3 - C 4 0.06761 0.39547 100. BD*( 1) C 3 - O 10 0.01327 0.62536 101. BD*( 2) C 3 - O 10 0.08100 0.03005 102. BD*( 1) C 4 - C 5 0.01060 0.37610 103. BD*( 1) C 4 - H 8 0.00924 0.42679 104. BD*( 1) C 4 - H 9 0.01171 0.41399 105. BD*( 1) C 5 - H 6 0.01107 0.43092 106. BD*( 1) C 5 - H 7 0.01375 0.41859 ------------------------------- Total Lewis 45.57513 ( 99.0764%) Valence non-Lewis 0.35632 ( 0.7746%) Rydberg non-Lewis 0.06855 ( 0.1490%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C5H8O1\AVANAARTSEN\05-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C5H8O\\0,1\C\C,1,1.535923601\C,2,1.517044252,1,103.9007047\C,3,1.517 044252,2,109.9800529,1,-11.62446485,0\C,4,1.535923601,3,103.9007047,2, -11.62446485,0\H,5,1.116059544,4,112.7239927,3,152.8840745,0\H,5,1.116 705346,4,109.6014651,3,-86.42280634,0\H,4,1.115150302,5,112.5981603,1, 151.3187268,0\H,4,1.115252855,5,110.8362004,1,-85.45869051,0\O,3,1.208 446151,2,125.0099735,1,168.3755352,0\H,2,1.115150302,1,112.5981603,5,1 51.3187268,0\H,2,1.115252855,1,110.8362004,5,-85.45869051,0\H,1,1.1160 59544,2,112.7239927,3,152.8840745,0\H,1,1.116705346,2,109.6014651,3,-8 6.42280634,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-270.5695779\RMSD= 6.835e-09\Dipole=-0.4094908,-0.1855676,-1.0306185\Quadrupole=1.3717953 ,2.2242674,-3.5960626,-0.266311,-2.3846362,-1.1500467\PG=C02 [C2(C1O1) ,X(C4H8)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:09:19 2019.