Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152954/Gau-7534.inp" -scrdir="/scratch/webmo-13362/152954/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7535. 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 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/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=-5/1,2,3; 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; ------------ C5H9OF eq C1 ------------ 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 F 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52199 B2 1.40259 B3 1.42834 B4 1.53018 B5 1.53816 B6 1.09576 B7 1.09985 B8 1.0975 B9 1.09729 B10 1.10406 B11 1.09318 B12 1.10501 B13 1.37329 B14 1.09684 B15 1.09613 A1 111.74478 A2 112.31838 A3 111.38001 A4 110.04246 A5 110.31652 A6 109.44018 A7 109.84958 A8 111.04038 A9 109.72471 A10 105.57848 A11 111.3808 A12 109.9553 A13 107.13284 A14 109.58517 D1 61.45901 D2 -60.90494 D3 -56.39747 D4 174.33315 D5 -68.74709 D6 68.5057 D7 -172.78077 D8 61.31577 D9 177.3963 D10 66.84162 D11 -173.96771 D12 63.84474 D13 -179.38252 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 1.521994 3 8 0 1.302789 0.000000 2.041617 4 6 0 2.040498 1.160768 1.656169 5 6 0 2.185041 1.250356 0.135473 6 6 0 0.799709 1.203543 -0.527153 7 1 0 0.888075 1.153187 -1.618182 8 1 0 0.256243 2.132232 -0.299422 9 1 0 2.792864 0.404979 -0.211514 10 1 0 2.718764 2.171031 -0.131990 11 1 0 1.541123 2.065616 2.044532 12 1 0 3.009738 1.071279 2.153780 13 1 0 -0.564009 0.860614 1.924843 14 9 0 -0.597445 -1.144254 1.990680 15 1 0 0.462037 -0.940837 -0.323116 16 1 0 -1.032654 0.011129 -0.367432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521994 0.000000 3 O 2.421871 1.402593 0.000000 4 C 2.872962 2.351386 1.428344 0.000000 5 C 2.521140 2.874063 2.444411 1.530176 0.000000 6 C 1.538161 2.507400 2.881004 2.511630 1.536362 7 H 2.176471 3.461101 3.859528 3.471241 2.183316 8 H 2.168347 2.815960 3.334987 2.819867 2.164972 9 H 2.829988 3.311970 2.731470 2.150700 1.097502 10 H 3.481735 3.852365 3.382740 2.162912 1.097287 11 H 3.289672 2.629615 2.079322 1.104061 2.173427 12 H 3.852912 3.256580 2.018389 1.093185 2.187638 13 H 2.182609 1.105011 2.058939 2.635476 3.303183 14 F 2.372565 1.373289 2.218739 3.519057 4.113172 15 H 1.096840 2.122047 2.680299 3.290266 2.824956 16 H 1.096132 2.153237 3.355285 3.854983 3.484560 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.099855 1.759792 0.000000 9 H 2.170253 2.483294 3.070110 0.000000 10 H 2.185169 2.568307 2.468512 1.769394 0.000000 11 H 2.811837 3.830727 2.673851 3.068275 2.476933 12 H 3.476942 4.328494 3.837390 2.466902 2.553207 13 H 2.826590 3.840204 2.690201 4.005024 4.089542 14 F 3.715329 4.528674 4.087629 4.329431 5.147241 15 H 2.180372 2.498728 3.080044 2.693776 3.848776 16 H 2.192012 2.560834 2.482933 3.848898 4.335176 11 12 13 14 15 11 H 0.000000 12 H 1.776927 0.000000 13 H 2.428567 3.587264 0.000000 14 F 3.857413 4.236385 2.006227 0.000000 15 H 3.976046 4.083431 3.057992 2.552946 0.000000 16 H 4.082011 4.880714 2.489131 2.661768 1.772656 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309505 1.264624 -0.157192 2 6 0 -0.997242 -0.008609 0.314361 3 8 0 -0.387624 -1.155284 -0.215516 4 6 0 0.976190 -1.281044 0.189899 5 6 0 1.811941 -0.091367 -0.287203 6 6 0 1.184746 1.221865 0.205197 7 1 0 1.704155 2.088233 -0.219432 8 1 0 1.298826 1.292323 1.296848 9 1 0 1.844528 -0.100465 -1.384183 10 1 0 2.843062 -0.195033 0.073466 11 1 0 1.031651 -1.368135 1.289121 12 1 0 1.324708 -2.223546 -0.240540 13 1 0 -1.017333 -0.070778 1.417439 14 9 0 -2.297633 -0.029777 -0.126614 15 1 0 -0.440709 1.318934 -1.244801 16 1 0 -0.805979 2.135921 0.285368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522708 2.3292154 1.6790620 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 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 **** 16 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 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.6934323191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.77D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.010693019 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67511 -19.15412 -10.30483 -10.23893 -10.19549 Alpha occ. eigenvalues -- -10.19126 -10.18787 -1.19207 -1.03990 -0.80662 Alpha occ. eigenvalues -- -0.76273 -0.65369 -0.63976 -0.57915 -0.51597 Alpha occ. eigenvalues -- -0.50523 -0.48165 -0.45958 -0.44122 -0.42781 Alpha occ. eigenvalues -- -0.39265 -0.38359 -0.36584 -0.34808 -0.34455 Alpha occ. eigenvalues -- -0.33677 -0.31545 -0.25701 Alpha virt. eigenvalues -- 0.08249 0.10109 0.12768 0.13429 0.14391 Alpha virt. eigenvalues -- 0.15051 0.16528 0.16680 0.17186 0.18414 Alpha virt. eigenvalues -- 0.19378 0.22608 0.24228 0.26340 0.26945 Alpha virt. eigenvalues -- 0.29840 0.49965 0.52081 0.53341 0.54355 Alpha virt. eigenvalues -- 0.56220 0.56903 0.59479 0.60405 0.63713 Alpha virt. eigenvalues -- 0.65564 0.68724 0.72116 0.75643 0.80707 Alpha virt. eigenvalues -- 0.83353 0.83958 0.85264 0.87521 0.87757 Alpha virt. eigenvalues -- 0.89295 0.93505 0.93900 0.94525 0.95960 Alpha virt. eigenvalues -- 0.98733 1.07218 1.12740 1.18744 1.23783 Alpha virt. eigenvalues -- 1.28841 1.32533 1.35962 1.38703 1.39637 Alpha virt. eigenvalues -- 1.42710 1.46870 1.55557 1.60558 1.68084 Alpha virt. eigenvalues -- 1.70206 1.72477 1.76673 1.82815 1.85330 Alpha virt. eigenvalues -- 1.88117 1.90780 1.92765 1.95939 1.98244 Alpha virt. eigenvalues -- 1.99471 2.02203 2.06294 2.08542 2.10308 Alpha virt. eigenvalues -- 2.14683 2.16089 2.19524 2.27695 2.32745 Alpha virt. eigenvalues -- 2.35734 2.41176 2.41496 2.42714 2.47512 Alpha virt. eigenvalues -- 2.57933 2.65154 2.67755 2.73087 2.77391 Alpha virt. eigenvalues -- 2.79104 2.98189 3.07765 3.96542 4.15327 Alpha virt. eigenvalues -- 4.21626 4.40943 4.50996 4.56681 4.67535 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.67511 -19.15412 -10.30483 -10.23893 -10.19549 1 1 C 1S 0.00001 0.00002 0.00080 0.00003 0.01329 2 2S 0.00016 0.00015 -0.00050 0.00012 0.00038 3 2PX -0.00001 -0.00002 0.00000 0.00002 -0.00005 4 2PY 0.00000 -0.00005 0.00006 0.00009 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0.39315 -0.04151 0.02820 0.15162 107 2PX -0.05222 0.13310 0.01791 0.01414 0.06393 108 2PY -0.03056 0.02810 0.03852 -0.01453 0.02036 109 2PZ -0.05116 -0.05327 -0.02051 -0.06723 -0.03457 110 3S 0.10629 -0.95777 0.17803 -0.00607 -0.27785 111 3PX 0.05219 -0.36542 0.02841 -0.04877 -0.15506 112 3PY 0.11947 -0.07879 -0.12168 0.05168 -0.11969 113 3PZ 0.11543 0.18072 0.06763 0.19185 0.12366 114 4XX -0.05877 -0.05842 -0.16411 -0.29171 -0.12696 115 4YY -0.05153 0.25631 -0.06327 -0.00078 0.00252 116 4ZZ 0.09594 0.04172 0.16607 0.22063 0.10856 117 4XY 0.04818 -0.12674 -0.30686 0.10141 -0.11867 118 4XZ 0.12446 0.25240 0.19022 0.36167 0.21712 119 4YZ 0.01535 0.00566 -0.12452 0.02385 -0.03665 120 15 H 1S 0.28191 -0.11646 -0.02134 0.11727 0.03076 121 2S -0.10691 0.04969 -0.01649 0.03921 0.09404 122 16 H 1S -0.32578 0.11635 0.02463 0.01494 -0.10105 123 2S 0.06580 -0.04423 0.02949 -0.05578 0.00490 111 112 113 114 115 V V V V V Eigenvalues -- 2.67755 2.73087 2.77391 2.79104 2.98189 1 1 C 1S 0.04961 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0.00000 0.00000 0.00000 0.00000 120 15 H 1S -0.00017 -0.00004 -0.00001 0.00000 0.00000 121 2S -0.00079 -0.00008 0.00249 -0.00007 0.00000 122 16 H 1S -0.00002 -0.00010 0.00000 0.00000 0.00000 123 2S -0.00047 0.00118 0.00031 -0.00002 0.00004 116 117 118 119 120 116 4ZZ 0.00098 117 4XY 0.00000 0.00091 118 4XZ 0.00000 0.00000 0.00092 119 4YZ 0.00000 0.00000 0.00000 0.00014 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.21319 121 2S 0.00003 -0.00002 0.00002 0.00001 0.10577 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00045 123 2S 0.00002 -0.00002 0.00000 0.00000 -0.00675 121 122 123 121 2S 0.15162 122 16 H 1S -0.00629 0.21434 123 2S -0.01752 0.10970 0.15301 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68115 3 2PX 0.70046 4 2PY 0.70692 5 2PZ 0.71925 6 3S 0.59942 7 3PX 0.25781 8 3PY 0.28933 9 3PZ 0.33833 10 4XX -0.00338 11 4YY 0.00134 12 4ZZ 0.00776 13 4XY 0.00983 14 4XZ 0.00510 15 4YZ 0.00491 16 2 C 1S 1.99223 17 2S 0.70945 18 2PX 0.53915 19 2PY 0.67496 20 2PZ 0.72527 21 3S 0.39697 22 3PX 0.10127 23 3PY 0.14912 24 3PZ 0.20977 25 4XX 0.00473 26 4YY 0.00503 27 4ZZ 0.01298 28 4XY 0.02380 29 4XZ 0.01581 30 4YZ 0.01270 31 3 O 1S 1.99234 32 2S 0.89613 33 2PX 0.86697 34 2PY 0.97166 35 2PZ 1.08259 36 3S 0.99709 37 3PX 0.44745 38 3PY 0.55087 39 3PZ 0.64807 40 4XX 0.00888 41 4YY -0.00063 42 4ZZ -0.01185 43 4XY 0.00502 44 4XZ 0.00573 45 4YZ 0.00534 46 4 C 1S 1.99211 47 2S 0.69161 48 2PX 0.57666 49 2PY 0.74174 50 2PZ 0.72806 51 3S 0.53924 52 3PX 0.14532 53 3PY 0.28508 54 3PZ 0.29253 55 4XX 0.00533 56 4YY 0.00472 57 4ZZ 0.00897 58 4XY 0.01383 59 4XZ 0.01162 60 4YZ 0.00538 61 5 C 1S 1.99213 62 2S 0.68013 63 2PX 0.70815 64 2PY 0.69049 65 2PZ 0.71476 66 3S 0.59125 67 3PX 0.28969 68 3PY 0.25133 69 3PZ 0.32773 70 4XX 0.00555 71 4YY -0.00474 72 4ZZ 0.00813 73 4XY 0.00752 74 4XZ 0.00401 75 4YZ 0.00508 76 6 C 1S 1.99214 77 2S 0.67729 78 2PX 0.68757 79 2PY 0.70454 80 2PZ 0.71196 81 3S 0.60642 82 3PX 0.26951 83 3PY 0.29100 84 3PZ 0.31978 85 4XX -0.00277 86 4YY 0.00188 87 4ZZ 0.00748 88 4XY 0.00951 89 4XZ 0.00457 90 4YZ 0.00486 91 7 H 1S 0.52980 92 2S 0.32234 93 8 H 1S 0.52994 94 2S 0.33421 95 9 H 1S 0.52892 96 2S 0.32182 97 10 H 1S 0.52897 98 2S 0.33262 99 11 H 1S 0.53462 100 2S 0.34086 101 12 H 1S 0.53543 102 2S 0.30889 103 13 H 1S 0.54453 104 2S 0.35637 105 14 F 1S 1.99325 106 2S 0.94347 107 2PX 0.95672 108 2PY 1.18908 109 2PZ 1.16617 110 3S 0.98829 111 3PX 0.58108 112 3PY 0.73051 113 3PZ 0.70639 114 4XX 0.02912 115 4YY 0.00509 116 4ZZ 0.00769 117 4XY 0.00304 118 4XZ 0.00448 119 4YZ 0.00044 120 15 H 1S 0.52701 121 2S 0.31719 122 16 H 1S 0.52894 123 2S 0.32425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259740 0.331447 -0.047342 -0.012830 -0.039652 0.314423 2 C 0.331447 4.471340 0.240246 -0.017623 -0.017837 -0.023455 3 O -0.047342 0.240246 8.246614 0.245065 -0.044902 -0.008051 4 C -0.012830 -0.017623 0.245065 4.839246 0.360345 -0.043186 5 C -0.039652 -0.017837 -0.044902 0.360345 5.081306 0.375357 6 C 0.314423 -0.023455 -0.008051 -0.043186 0.375357 5.070270 7 H -0.026285 0.002946 -0.000121 0.004418 -0.031550 0.372777 8 H -0.041347 -0.004467 -0.000556 -0.003603 -0.041890 0.370793 9 H -0.003238 -0.000897 0.001591 -0.036014 0.369674 -0.041135 10 H 0.004659 0.000519 0.003106 -0.027118 0.352783 -0.033206 11 H -0.001795 -0.010857 -0.039859 0.356007 -0.056423 -0.008093 12 H -0.000147 0.003953 -0.033343 0.382275 -0.035904 0.004586 13 H -0.090867 0.359806 -0.059662 -0.006747 -0.001146 -0.001578 14 F -0.034242 0.284927 -0.039961 0.001981 -0.000062 0.002212 15 H 0.347120 -0.023960 -0.000972 -0.000124 -0.003703 -0.033443 16 H 0.350741 -0.022852 0.003807 0.000126 0.004809 -0.032512 7 8 9 10 11 12 1 C -0.026285 -0.041347 -0.003238 0.004659 -0.001795 -0.000147 2 C 0.002946 -0.004467 -0.000897 0.000519 -0.010857 0.003953 3 O -0.000121 -0.000556 0.001591 0.003106 -0.039859 -0.033343 4 C 0.004418 -0.003603 -0.036014 -0.027118 0.356007 0.382275 5 C -0.031550 -0.041890 0.369674 0.352783 -0.056423 -0.035904 6 C 0.372777 0.370793 -0.041135 -0.033206 -0.008093 0.004586 7 H 0.580579 -0.035701 -0.004646 -0.002105 -0.000145 -0.000157 8 H -0.035701 0.607121 0.005788 -0.004231 0.005471 -0.000107 9 H -0.004646 0.005788 0.586181 -0.031770 0.006306 -0.005781 10 H -0.002105 -0.004231 -0.031770 0.598328 0.000323 0.000259 11 H -0.000145 0.005471 0.006306 0.000323 0.648252 -0.038964 12 H -0.000157 -0.000107 -0.005781 0.000259 -0.038964 0.568081 13 H -0.000298 0.005434 0.000266 0.000121 0.014945 -0.000318 14 F -0.000030 -0.000017 -0.000006 0.000001 -0.000080 -0.000051 15 H -0.005049 0.005611 0.004448 0.000017 0.000322 -0.000076 16 H -0.002500 -0.004148 -0.000028 -0.000100 0.000070 0.000018 13 14 15 16 1 C -0.090867 -0.034242 0.347120 0.350741 2 C 0.359806 0.284927 -0.023960 -0.022852 3 O -0.059662 -0.039961 -0.000972 0.003807 4 C -0.006747 0.001981 -0.000124 0.000126 5 C -0.001146 -0.000062 -0.003703 0.004809 6 C -0.001578 0.002212 -0.033443 -0.032512 7 H -0.000298 -0.000030 -0.005049 -0.002500 8 H 0.005434 -0.000017 0.005611 -0.004148 9 H 0.000266 -0.000006 0.004448 -0.000028 10 H 0.000121 0.000001 0.000017 -0.000100 11 H 0.014945 -0.000080 0.000322 0.000070 12 H -0.000318 -0.000051 -0.000076 0.000018 13 H 0.713029 -0.038205 0.007410 -0.001287 14 F -0.038205 9.125823 0.001254 0.001289 15 H 0.007410 0.001254 0.576353 -0.031006 16 H -0.001287 0.001289 -0.031006 0.586761 Mulliken charges: 1 1 C -0.310384 2 C 0.426765 3 O -0.465660 4 C -0.042218 5 C -0.271206 6 C -0.285760 7 H 0.147866 8 H 0.135852 9 H 0.149261 10 H 0.138413 11 H 0.124520 12 H 0.155677 13 H 0.099096 14 F -0.304833 15 H 0.155800 16 H 0.146812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007772 2 C 0.525861 3 O -0.465660 4 C 0.237979 5 C 0.016468 6 C -0.002043 14 F -0.304833 Electronic spatial extent (au): = 735.5698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5524 Y= 1.0338 Z= 0.9302 Tot= 2.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6954 YY= -41.7303 ZZ= -41.0644 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1987 YY= 0.7664 ZZ= 1.4323 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2301 YYY= -3.8817 ZZZ= -2.0345 XYY= -2.9035 XXY= -2.1873 XXZ= 0.5255 XZZ= -6.5568 YZZ= -1.1529 YYZ= -0.5617 XYZ= 0.1957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.1020 YYYY= -303.9285 ZZZZ= -87.6868 XXXY= 0.4257 XXXZ= 2.3697 YYYX= -5.3339 YYYZ= 2.1751 ZZZX= 1.8571 ZZZY= 0.0523 XXYY= -130.5688 XXZZ= -95.9641 YYZZ= -66.9217 XXYZ= 0.0784 YYXZ= -1.6787 ZZXY= 0.0748 N-N= 3.346934323191D+02 E-N=-1.538052897865D+03 KE= 3.678556855117D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.675109 37.082840 2 O -19.154122 29.025875 3 O -10.304832 15.893116 4 O -10.238925 15.887379 5 O -10.195488 15.885176 6 O -10.191259 15.884683 7 O -10.187865 15.883570 8 O -1.192072 3.528767 9 O -1.039902 2.559327 10 O -0.806616 1.437673 11 O -0.762725 1.660782 12 O -0.653694 1.550059 13 O -0.639761 1.842092 14 O -0.579151 1.287634 15 O -0.515972 1.981523 16 O -0.505228 1.575206 17 O -0.481647 1.636446 18 O -0.459583 1.245334 19 O -0.441220 1.318333 20 O -0.427812 1.681715 21 O -0.392646 1.513593 22 O -0.383592 1.946912 23 O -0.365843 2.611945 24 O -0.348077 1.489521 25 O -0.344546 1.308529 26 O -0.336770 2.216049 27 O -0.315448 1.830602 28 O -0.257013 2.163161 29 V 0.082489 1.072220 30 V 0.101094 1.004915 31 V 0.127683 1.006055 32 V 0.134290 1.464228 33 V 0.143909 1.530618 34 V 0.150514 1.483168 35 V 0.165277 1.329890 36 V 0.166799 1.042374 37 V 0.171864 1.171844 38 V 0.184138 1.349887 39 V 0.193783 1.795665 40 V 0.226079 1.603536 41 V 0.242281 1.643192 42 V 0.263399 1.732398 43 V 0.269449 1.822753 44 V 0.298402 2.529013 45 V 0.499647 2.023683 46 V 0.520812 1.931679 47 V 0.533408 1.905353 48 V 0.543553 1.931282 49 V 0.562197 2.429634 50 V 0.569026 2.082177 51 V 0.594785 2.236485 52 V 0.604048 2.155456 53 V 0.637133 2.530321 54 V 0.655642 2.633994 55 V 0.687242 2.539990 56 V 0.721164 2.542783 57 V 0.756431 2.441407 58 V 0.807067 2.450615 59 V 0.833525 2.623069 60 V 0.839584 2.630071 61 V 0.852644 2.650793 62 V 0.875207 2.462084 63 V 0.877567 2.624560 64 V 0.892953 2.607485 65 V 0.935052 2.609566 66 V 0.939002 2.478569 67 V 0.945252 2.720091 68 V 0.959603 2.480191 69 V 0.987330 2.485382 70 V 1.072183 2.695505 71 V 1.127395 3.195267 72 V 1.187443 3.213267 73 V 1.237833 2.928522 74 V 1.288405 2.624645 75 V 1.325331 3.119608 76 V 1.359622 3.181624 77 V 1.387028 2.742112 78 V 1.396373 3.326089 79 V 1.427100 3.186417 80 V 1.468698 2.689366 81 V 1.555567 2.760736 82 V 1.605581 2.800323 83 V 1.680836 3.012215 84 V 1.702058 2.866597 85 V 1.724770 3.008934 86 V 1.766733 3.111592 87 V 1.828145 3.078783 88 V 1.853296 3.091813 89 V 1.881175 3.167583 90 V 1.907798 3.213458 91 V 1.927647 3.468996 92 V 1.959388 3.238668 93 V 1.982445 3.505743 94 V 1.994708 3.333332 95 V 2.022027 3.391586 96 V 2.062936 3.694043 97 V 2.085422 3.795892 98 V 2.103081 3.539091 99 V 2.146831 3.580756 100 V 2.160888 3.584513 101 V 2.195236 3.723086 102 V 2.276951 3.707779 103 V 2.327453 3.773303 104 V 2.357343 3.842330 105 V 2.411762 3.853468 106 V 2.414963 3.872232 107 V 2.427143 3.886048 108 V 2.475123 3.935602 109 V 2.579329 4.089885 110 V 2.651545 4.198059 111 V 2.677545 4.228522 112 V 2.730868 4.317676 113 V 2.773910 4.363854 114 V 2.791042 4.502771 115 V 2.981888 4.764036 116 V 3.077649 5.724413 117 V 3.965419 10.747057 118 V 4.153267 10.249658 119 V 4.216264 10.340587 120 V 4.409427 10.396996 121 V 4.509957 10.887749 122 V 4.566808 10.534855 123 V 4.675350 12.233465 Total kinetic energy from orbitals= 3.678556855117D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152954/Gau-7535.EIn" output file "/scratch/webmo-13362/152954/Gau-7535.EOu" message file "/scratch/webmo-13362/152954/Gau-7535.EMs" fchk file "/scratch/webmo-13362/152954/Gau-7535.EFC" mat. el file "/scratch/webmo-13362/152954/Gau-7535.EUF" Writing Wrt12E file "/scratch/webmo-13362/152954/Gau-7535.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 7626 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 1996-2016 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: C5H9OF eq C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18784 2 C 1 s Val( 2s) 1.06271 -0.17905 3 C 1 s Ryd( 3s) 0.00063 1.47588 4 C 1 s Ryd( 4s) 0.00004 4.27432 5 C 1 px Val( 2p) 1.07313 -0.06137 6 C 1 px Ryd( 3p) 0.00370 0.65971 7 C 1 py Val( 2p) 1.14950 -0.08011 8 C 1 py Ryd( 3p) 0.00281 0.71724 9 C 1 pz Val( 2p) 1.22898 -0.08828 10 C 1 pz Ryd( 3p) 0.00248 0.79333 11 C 1 dxy Ryd( 3d) 0.00096 2.12570 12 C 1 dxz Ryd( 3d) 0.00051 1.97650 13 C 1 dyz Ryd( 3d) 0.00065 2.00822 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.15940 15 C 1 dz2 Ryd( 3d) 0.00142 2.18922 16 C 2 s Cor( 1s) 2.00000 -10.30480 17 C 2 s Val( 2s) 0.93307 -0.17962 18 C 2 s Ryd( 3s) 0.00463 1.33307 19 C 2 s Ryd( 4s) 0.00015 4.31122 20 C 2 px Val( 2p) 0.61755 -0.04145 21 C 2 px Ryd( 3p) 0.00861 0.72685 22 C 2 py Val( 2p) 0.82999 -0.03871 23 C 2 py Ryd( 3p) 0.00656 0.61975 24 C 2 pz Val( 2p) 1.06197 -0.08518 25 C 2 pz Ryd( 3p) 0.00439 0.79658 26 C 2 dxy Ryd( 3d) 0.00234 2.22674 27 C 2 dxz Ryd( 3d) 0.00176 2.10231 28 C 2 dyz Ryd( 3d) 0.00126 2.09552 29 C 2 dx2y2 Ryd( 3d) 0.00234 2.26061 30 C 2 dz2 Ryd( 3d) 0.00281 2.21625 31 O 3 s Cor( 1s) 2.00000 -19.15409 32 O 3 s Val( 2s) 1.62784 -0.69854 33 O 3 s Ryd( 3s) 0.00102 1.78820 34 O 3 s Ryd( 4s) 0.00005 3.83894 35 O 3 px Val( 2p) 1.46437 -0.26689 36 O 3 px Ryd( 3p) 0.00128 1.32938 37 O 3 py Val( 2p) 1.65859 -0.28700 38 O 3 py Ryd( 3p) 0.00193 1.23949 39 O 3 pz Val( 2p) 1.83038 -0.29149 40 O 3 pz Ryd( 3p) 0.00223 1.17395 41 O 3 dxy Ryd( 3d) 0.00153 2.15649 42 O 3 dxz Ryd( 3d) 0.00140 2.10250 43 O 3 dyz Ryd( 3d) 0.00219 2.08674 44 O 3 dx2y2 Ryd( 3d) 0.00204 2.31673 45 O 3 dz2 Ryd( 3d) 0.00179 2.03114 46 C 4 s Cor( 1s) 2.00000 -10.23890 47 C 4 s Val( 2s) 1.02978 -0.18537 48 C 4 s Ryd( 3s) 0.00145 1.32373 49 C 4 s Ryd( 4s) 0.00006 4.31349 50 C 4 px Val( 2p) 0.74781 -0.03895 51 C 4 px Ryd( 3p) 0.00420 0.62825 52 C 4 py Val( 2p) 1.14757 -0.07977 53 C 4 py Ryd( 3p) 0.00342 0.72217 54 C 4 pz Val( 2p) 1.17005 -0.08808 55 C 4 pz Ryd( 3p) 0.00271 0.74113 56 C 4 dxy Ryd( 3d) 0.00137 2.14182 57 C 4 dxz Ryd( 3d) 0.00120 2.01174 58 C 4 dyz Ryd( 3d) 0.00067 2.02356 59 C 4 dx2y2 Ryd( 3d) 0.00168 2.16372 60 C 4 dz2 Ryd( 3d) 0.00195 2.18000 61 C 5 s Cor( 1s) 2.00000 -10.19124 62 C 5 s Val( 2s) 1.05249 -0.17604 63 C 5 s Ryd( 3s) 0.00066 1.45748 64 C 5 s Ryd( 4s) 0.00004 4.26923 65 C 5 px Val( 2p) 1.17590 -0.07966 66 C 5 px Ryd( 3p) 0.00307 0.74735 67 C 5 py Val( 2p) 1.04102 -0.05675 68 C 5 py Ryd( 3p) 0.00141 0.61452 69 C 5 pz Val( 2p) 1.21427 -0.08404 70 C 5 pz Ryd( 3p) 0.00206 0.75115 71 C 5 dxy Ryd( 3d) 0.00067 2.14202 72 C 5 dxz Ryd( 3d) 0.00054 1.98802 73 C 5 dyz Ryd( 3d) 0.00042 1.97701 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.11385 75 C 5 dz2 Ryd( 3d) 0.00154 2.19375 76 C 6 s Cor( 1s) 2.00000 -10.19546 77 C 6 s Val( 2s) 1.04361 -0.17311 78 C 6 s Ryd( 3s) 0.00057 1.44994 79 C 6 s Ryd( 4s) 0.00004 4.27494 80 C 6 px Val( 2p) 1.06299 -0.06048 81 C 6 px Ryd( 3p) 0.00176 0.65137 82 C 6 py Val( 2p) 1.13753 -0.07226 83 C 6 py Ryd( 3p) 0.00281 0.71353 84 C 6 pz Val( 2p) 1.21344 -0.08544 85 C 6 pz Ryd( 3p) 0.00254 0.76650 86 C 6 dxy Ryd( 3d) 0.00086 2.09554 87 C 6 dxz Ryd( 3d) 0.00039 1.96081 88 C 6 dyz Ryd( 3d) 0.00054 2.00773 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.17032 90 C 6 dz2 Ryd( 3d) 0.00153 2.18483 91 H 7 s Val( 1s) 0.74993 0.10611 92 H 7 s Ryd( 2s) 0.00105 0.64299 93 H 8 s Val( 1s) 0.76959 0.08823 94 H 8 s Ryd( 2s) 0.00196 0.66633 95 H 9 s Val( 1s) 0.76051 0.09837 96 H 9 s Ryd( 2s) 0.00215 0.66544 97 H 10 s Val( 1s) 0.75468 0.09542 98 H 10 s Ryd( 2s) 0.00131 0.64771 99 H 11 s Val( 1s) 0.80120 0.06879 100 H 11 s Ryd( 2s) 0.00270 0.66720 101 H 12 s Val( 1s) 0.76191 0.10316 102 H 12 s Ryd( 2s) 0.00097 0.61397 103 H 13 s Val( 1s) 0.82369 0.06091 104 H 13 s Ryd( 2s) 0.00315 0.64789 105 F 14 s Cor( 1s) 2.00000 -24.67507 106 F 14 s Val( 2s) 1.83995 -1.00412 107 F 14 s Ryd( 3s) 0.00035 2.24020 108 F 14 s Ryd( 4s) 0.00001 3.73680 109 F 14 px Val( 2p) 1.65732 -0.38276 110 F 14 px Ryd( 3p) 0.00014 1.83336 111 F 14 py Val( 2p) 1.95037 -0.37432 112 F 14 py Ryd( 3p) 0.00049 1.39097 113 F 14 pz Val( 2p) 1.92206 -0.37602 114 F 14 pz Ryd( 3p) 0.00056 1.48318 115 F 14 dxy Ryd( 3d) 0.00131 2.04293 116 F 14 dxz Ryd( 3d) 0.00158 2.19210 117 F 14 dyz Ryd( 3d) 0.00020 1.92242 118 F 14 dx2y2 Ryd( 3d) 0.00171 2.32038 119 F 14 dz2 Ryd( 3d) 0.00074 2.02001 120 H 15 s Val( 1s) 0.75270 0.10003 121 H 15 s Ryd( 2s) 0.00292 0.67348 122 H 16 s Val( 1s) 0.75060 0.10046 123 H 16 s Ryd( 2s) 0.00153 0.65138 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.52827 2.00000 4.51433 0.01394 6.52827 C 2 0.52258 2.00000 3.44258 0.03485 5.47742 O 3 -0.59664 2.00000 6.58118 0.01545 8.59664 C 4 -0.11392 2.00000 4.09521 0.01871 6.11392 C 5 -0.49502 2.00000 4.48369 0.01134 6.49502 C 6 -0.46940 2.00000 4.45757 0.01183 6.46940 H 7 0.24902 0.00000 0.74993 0.00105 0.75098 H 8 0.22844 0.00000 0.76959 0.00196 0.77156 H 9 0.23734 0.00000 0.76051 0.00215 0.76266 H 10 0.24401 0.00000 0.75468 0.00131 0.75599 H 11 0.19610 0.00000 0.80120 0.00270 0.80390 H 12 0.23712 0.00000 0.76191 0.00097 0.76288 H 13 0.17316 0.00000 0.82369 0.00315 0.82684 F 14 -0.37679 2.00000 7.36970 0.00708 9.37679 H 15 0.24438 0.00000 0.75270 0.00292 0.75562 H 16 0.24787 0.00000 0.75060 0.00153 0.75213 ==================================================================== * Total * 0.00000 13.99998 41.86909 0.13093 56.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 41.86909 ( 99.6883% of 42) Natural Minimal Basis 55.86907 ( 99.7662% of 56) Natural Rydberg Basis 0.13093 ( 0.2338% of 56) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.45)3p( 0.01) C 2 [core]2s( 0.93)2p( 2.51)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.63)2p( 4.95)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.07)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.80) H 12 1s( 0.76) H 13 1s( 0.82) F 14 [core]2s( 1.84)2p( 5.53)3d( 0.01) H 15 1s( 0.75) H 16 1s( 0.75) 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 55.53229 0.46771 7 16 0 5 0 0 2 2 1.48 55.53229 0.46771 7 16 0 5 0 0 3 2 1.47 55.01018 0.98982 7 15 0 6 0 1 4 2 1.41 55.01018 0.98982 7 15 0 6 0 1 5 2 1.90 55.53229 0.46771 7 16 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 41.53230 ( 98.886% of 42) ================== ============================= Total Lewis 55.53229 ( 99.165% of 56) ----------------------------------------------------- Valence non-Lewis 0.38520 ( 0.688% of 56) Rydberg non-Lewis 0.08252 ( 0.147% of 56) ================== ============================= Total non-Lewis 0.46771 ( 0.835% of 56) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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) C 6 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) F 14 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. (1.95144) LP ( 1) O 3 s( 45.17%)p 1.21( 54.75%)d 0.00( 0.08%) 0.0000 0.6721 0.0061 -0.0010 -0.3364 0.0001 -0.4799 0.0004 -0.4517 0.0006 -0.0178 -0.0124 -0.0176 0.0073 -0.0035 9. (1.92119) LP ( 2) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0015 0.0063 0.0000 0.2947 -0.0017 0.5356 -0.0050 -0.7906 0.0050 0.0143 -0.0057 -0.0080 -0.0082 -0.0267 10. (1.99062) LP ( 1) F 14 s( 71.03%)p 0.41( 28.96%)d 0.00( 0.01%) 0.0000 0.8428 0.0031 -0.0004 -0.4997 0.0022 0.0015 0.0007 -0.1996 0.0014 -0.0002 -0.0054 0.0000 -0.0070 0.0028 11. (1.96735) LP ( 2) F 14 s( 0.04%)p99.99( 99.89%)d 1.72( 0.07%) 0.0000 0.0195 -0.0042 -0.0004 -0.2907 -0.0013 -0.5146 -0.0006 0.8060 0.0009 -0.0129 0.0179 -0.0037 -0.0065 0.0118 12. (1.94635) LP ( 3) F 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0004 0.0011 0.0010 0.1882 0.0008 -0.8569 0.0001 -0.4792 0.0000 -0.0216 -0.0108 -0.0090 0.0063 -0.0070 13. (1.99014) BD ( 1) C 1- C 2 ( 51.20%) 0.7156* C 1 s( 25.88%)p 2.86( 74.05%)d 0.00( 0.07%) 0.0000 0.5087 -0.0059 -0.0014 -0.3922 -0.0236 -0.7142 0.0016 0.2758 0.0014 0.0160 -0.0053 -0.0125 -0.0123 -0.0095 ( 48.80%) 0.6985* C 2 s( 32.00%)p 2.12( 67.93%)d 0.00( 0.07%) 0.0000 0.5657 0.0033 -0.0029 0.3618 -0.0224 0.6871 0.0080 -0.2752 -0.0022 0.0176 -0.0076 -0.0129 -0.0115 -0.0067 14. (1.97958) BD ( 1) C 1- C 6 ( 50.21%) 0.7086* C 1 s( 27.19%)p 2.68( 72.76%)d 0.00( 0.05%) 0.0000 0.5213 -0.0080 -0.0029 0.8289 0.0082 -0.0072 0.0235 0.1997 0.0024 -0.0046 0.0107 -0.0022 0.0170 -0.0094 ( 49.79%) 0.7056* C 6 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 0.5154 -0.0046 -0.0020 -0.8316 -0.0041 0.0319 0.0271 -0.2012 -0.0035 0.0012 0.0091 0.0006 0.0186 -0.0102 15. (1.97870) BD ( 1) C 1- H 15 ( 62.42%) 0.7901* C 1 s( 23.02%)p 3.34( 76.90%)d 0.00( 0.08%) 0.0000 0.4797 0.0083 0.0021 -0.0918 -0.0083 0.0560 0.0188 -0.8700 0.0094 0.0011 0.0060 0.0005 0.0004 0.0284 ( 37.58%) 0.6130* H 15 s(100.00%) 1.0000 0.0043 16. (1.97854) BD ( 1) C 1- H 16 ( 62.42%) 0.7901* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 0.4886 0.0020 0.0017 -0.3863 0.0015 0.6965 -0.0020 0.3545 -0.0196 -0.0174 -0.0109 0.0171 -0.0090 -0.0064 ( 37.58%) 0.6130* H 16 s(100.00%) 1.0000 0.0020 17. (1.99048) BD ( 1) C 2- O 3 ( 32.08%) 0.5664* C 2 s( 21.79%)p 3.58( 77.97%)d 0.01( 0.23%) 0.0000 0.4662 -0.0246 0.0018 0.3797 -0.0158 -0.7193 -0.0423 -0.3402 -0.0198 -0.0309 -0.0151 0.0244 -0.0190 -0.0143 ( 67.92%) 0.8241* O 3 s( 27.89%)p 2.58( 71.94%)d 0.01( 0.17%) 0.0000 0.5280 -0.0051 0.0013 -0.3697 -0.0182 0.6891 -0.0015 0.3280 -0.0045 -0.0132 -0.0044 0.0304 -0.0225 -0.0085 18. (1.98824) BD ( 1) C 2- H 13 ( 60.01%) 0.7746* C 2 s( 27.89%)p 2.58( 71.99%)d 0.00( 0.12%) 0.0000 0.5274 0.0271 -0.0003 -0.0376 -0.0245 -0.0774 -0.0055 0.8435 -0.0201 0.0010 -0.0005 -0.0040 -0.0011 0.0344 ( 39.99%) 0.6324* H 13 s(100.00%) 0.9999 0.0102 19. (1.99409) BD ( 1) C 2- F 14 ( 26.89%) 0.5186* C 2 s( 18.33%)p 4.44( 81.41%)d 0.01( 0.26%) 0.0000 0.4258 -0.0438 0.0056 -0.8482 -0.0252 -0.0260 -0.0117 -0.3053 -0.0041 0.0031 0.0271 -0.0008 0.0399 -0.0156 ( 73.11%) 0.8550* F 14 s( 28.92%)p 2.45( 70.92%)d 0.01( 0.16%) 0.0000 0.5377 -0.0075 0.0009 0.7930 -0.0004 0.0157 0.0007 0.2830 -0.0015 0.0009 0.0206 0.0005 0.0312 -0.0137 20. (1.98296) BD ( 1) O 3- C 4 ( 67.67%) 0.8226* O 3 s( 26.90%)p 2.71( 72.94%)d 0.01( 0.16%) 0.0000 0.5185 -0.0095 0.0006 0.8130 0.0085 -0.0788 -0.0157 0.2486 -0.0053 0.0090 0.0262 0.0088 0.0259 -0.0107 ( 32.33%) 0.5686* C 4 s( 19.66%)p 4.07( 80.12%)d 0.01( 0.22%) 0.0000 0.4426 -0.0271 0.0007 -0.8529 -0.0390 0.1082 -0.0340 -0.2425 -0.0238 -0.0106 0.0200 -0.0027 0.0357 -0.0193 21. (1.99016) BD ( 1) C 4- C 5 ( 49.39%) 0.7028* C 4 s( 29.76%)p 2.36( 70.18%)d 0.00( 0.06%) 0.0000 0.5455 -0.0018 -0.0031 0.4430 0.0223 0.6561 -0.0109 -0.2728 -0.0097 0.0172 -0.0079 -0.0096 -0.0096 -0.0081 ( 50.61%) 0.7114* C 5 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) 0.0000 0.5119 -0.0084 -0.0019 -0.4618 0.0074 -0.6719 -0.0184 0.2688 -0.0009 0.0176 -0.0086 -0.0101 -0.0044 -0.0085 22. (1.98906) BD ( 1) C 4- H 11 ( 60.61%) 0.7785* C 4 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 0.5004 0.0175 0.0011 0.0064 0.0047 -0.0621 -0.0266 0.8623 -0.0085 -0.0001 0.0018 -0.0024 -0.0016 0.0320 ( 39.39%) 0.6276* H 11 s(100.00%) 1.0000 0.0070 23. (1.98447) BD ( 1) C 4- H 12 ( 62.03%) 0.7876* C 4 s( 25.49%)p 2.92( 74.41%)d 0.00( 0.10%) 0.0000 0.5049 -0.0024 0.0014 0.2662 -0.0207 -0.7428 0.0090 -0.3476 0.0137 -0.0132 -0.0076 0.0185 -0.0187 -0.0064 ( 37.97%) 0.6162* H 12 s(100.00%) 1.0000 0.0022 24. (1.98437) BD ( 1) C 5- C 6 ( 50.04%) 0.7074* C 5 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5201 -0.0059 -0.0025 -0.3352 0.0198 0.7357 0.0149 0.2734 0.0010 -0.0141 -0.0069 0.0113 -0.0087 -0.0079 ( 49.96%) 0.7069* C 6 s( 26.89%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5185 -0.0067 -0.0024 0.3603 0.0255 -0.7237 0.0049 -0.2762 -0.0055 -0.0121 -0.0042 0.0114 -0.0124 -0.0083 25. (1.98138) BD ( 1) C 5- H 9 ( 62.08%) 0.7879* C 5 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 0.4805 0.0084 0.0021 0.0259 0.0186 -0.0025 -0.0018 -0.8759 0.0073 0.0003 0.0003 0.0008 0.0000 0.0295 ( 37.92%) 0.6158* H 9 s(100.00%) 1.0000 0.0035 26. (1.97774) BD ( 1) C 5- H 10 ( 62.18%) 0.7885* C 5 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0031 0.0018 0.8200 -0.0041 -0.0776 0.0022 0.2905 -0.0174 -0.0053 0.0169 -0.0024 0.0211 -0.0092 ( 37.82%) 0.6150* H 10 s(100.00%) 1.0000 0.0018 27. (1.98272) BD ( 1) C 6- H 7 ( 62.51%) 0.7906* C 6 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 0.4885 0.0002 0.0016 0.4122 -0.0027 0.6864 -0.0058 -0.3451 0.0170 0.0183 -0.0092 -0.0158 -0.0102 -0.0074 ( 37.49%) 0.6123* H 7 s(100.00%) 1.0000 0.0016 28. (1.98273) BD ( 1) C 6- H 8 ( 61.65%) 0.7852* C 6 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 0.4754 0.0088 0.0021 0.0856 0.0118 0.0501 0.0194 0.8733 -0.0063 0.0001 0.0040 0.0017 0.0002 0.0298 ( 38.35%) 0.6192* H 8 s(100.00%) 1.0000 0.0034 ---------------- non-Lewis ---------------------------------------------------- 29. (0.04061) BD*( 1) C 1- C 2 ( 48.80%) 0.6985* C 1 s( 25.88%)p 2.86( 74.05%)d 0.00( 0.07%) 0.0000 -0.5087 0.0059 0.0014 0.3922 0.0236 0.7142 -0.0016 -0.2758 -0.0014 -0.0160 0.0053 0.0125 0.0123 0.0095 ( 51.20%) -0.7156* C 2 s( 32.00%)p 2.12( 67.93%)d 0.00( 0.07%) 0.0000 -0.5657 -0.0033 0.0029 -0.3618 0.0224 -0.6871 -0.0080 0.2752 0.0022 -0.0176 0.0076 0.0129 0.0115 0.0067 30. (0.01445) BD*( 1) C 1- C 6 ( 49.79%) 0.7056* C 1 s( 27.19%)p 2.68( 72.76%)d 0.00( 0.05%) 0.0000 0.5213 -0.0080 -0.0029 0.8289 0.0082 -0.0072 0.0235 0.1997 0.0024 -0.0046 0.0107 -0.0022 0.0170 -0.0094 ( 50.21%) -0.7086* C 6 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 0.5154 -0.0046 -0.0020 -0.8316 -0.0041 0.0319 0.0271 -0.2012 -0.0035 0.0012 0.0091 0.0006 0.0186 -0.0102 31. (0.01472) BD*( 1) C 1- H 15 ( 37.58%) 0.6130* C 1 s( 23.02%)p 3.34( 76.90%)d 0.00( 0.08%) 0.0000 -0.4797 -0.0083 -0.0021 0.0918 0.0083 -0.0560 -0.0188 0.8700 -0.0094 -0.0011 -0.0060 -0.0005 -0.0004 -0.0284 ( 62.42%) -0.7901* H 15 s(100.00%) -1.0000 -0.0043 32. (0.01128) BD*( 1) C 1- H 16 ( 37.58%) 0.6130* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 -0.4886 -0.0020 -0.0017 0.3863 -0.0015 -0.6965 0.0020 -0.3545 0.0196 0.0174 0.0109 -0.0171 0.0090 0.0064 ( 62.42%) -0.7901* H 16 s(100.00%) -1.0000 -0.0020 33. (0.05385) BD*( 1) C 2- O 3 ( 67.92%) 0.8241* C 2 s( 21.79%)p 3.58( 77.97%)d 0.01( 0.23%) 0.0000 0.4662 -0.0246 0.0018 0.3797 -0.0158 -0.7193 -0.0423 -0.3402 -0.0198 -0.0309 -0.0151 0.0244 -0.0190 -0.0143 ( 32.08%) -0.5664* O 3 s( 27.89%)p 2.58( 71.94%)d 0.01( 0.17%) 0.0000 0.5280 -0.0051 0.0013 -0.3697 -0.0182 0.6891 -0.0015 0.3280 -0.0045 -0.0132 -0.0044 0.0304 -0.0225 -0.0085 34. (0.04739) BD*( 1) C 2- H 13 ( 39.99%) 0.6324* C 2 s( 27.89%)p 2.58( 71.99%)d 0.00( 0.12%) 0.0000 -0.5274 -0.0271 0.0003 0.0376 0.0245 0.0774 0.0055 -0.8435 0.0201 -0.0010 0.0005 0.0040 0.0011 -0.0344 ( 60.01%) -0.7746* H 13 s(100.00%) -0.9999 -0.0102 35. (0.04866) BD*( 1) C 2- F 14 ( 73.11%) 0.8550* C 2 s( 18.33%)p 4.44( 81.41%)d 0.01( 0.26%) 0.0000 0.4258 -0.0438 0.0056 -0.8482 -0.0252 -0.0260 -0.0117 -0.3053 -0.0041 0.0031 0.0271 -0.0008 0.0399 -0.0156 ( 26.89%) -0.5186* F 14 s( 28.92%)p 2.45( 70.92%)d 0.01( 0.16%) 0.0000 0.5377 -0.0075 0.0009 0.7930 -0.0004 0.0157 0.0007 0.2830 -0.0015 0.0009 0.0206 0.0005 0.0312 -0.0137 36. (0.02163) BD*( 1) O 3- C 4 ( 32.33%) 0.5686* O 3 s( 26.90%)p 2.71( 72.94%)d 0.01( 0.16%) 0.0000 -0.5185 0.0095 -0.0006 -0.8130 -0.0085 0.0788 0.0157 -0.2486 0.0053 -0.0090 -0.0262 -0.0088 -0.0259 0.0107 ( 67.67%) -0.8226* C 4 s( 19.66%)p 4.07( 80.12%)d 0.01( 0.22%) 0.0000 -0.4426 0.0271 -0.0007 0.8529 0.0390 -0.1082 0.0340 0.2425 0.0238 0.0106 -0.0200 0.0027 -0.0357 0.0193 37. (0.02470) BD*( 1) C 4- C 5 ( 50.61%) 0.7114* C 4 s( 29.76%)p 2.36( 70.18%)d 0.00( 0.06%) 0.0000 0.5455 -0.0018 -0.0031 0.4430 0.0223 0.6561 -0.0109 -0.2728 -0.0097 0.0172 -0.0079 -0.0096 -0.0096 -0.0081 ( 49.39%) -0.7028* C 5 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) 0.0000 0.5119 -0.0084 -0.0019 -0.4618 0.0074 -0.6719 -0.0184 0.2688 -0.0009 0.0176 -0.0086 -0.0101 -0.0044 -0.0085 38. (0.02924) BD*( 1) C 4- H 11 ( 39.39%) 0.6276* C 4 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 -0.5004 -0.0175 -0.0011 -0.0064 -0.0047 0.0621 0.0266 -0.8623 0.0085 0.0001 -0.0018 0.0024 0.0016 -0.0320 ( 60.61%) -0.7785* H 11 s(100.00%) -1.0000 -0.0070 39. (0.01343) BD*( 1) C 4- H 12 ( 37.97%) 0.6162* C 4 s( 25.49%)p 2.92( 74.41%)d 0.00( 0.10%) 0.0000 -0.5049 0.0024 -0.0014 -0.2662 0.0207 0.7428 -0.0090 0.3476 -0.0137 0.0132 0.0076 -0.0185 0.0187 0.0064 ( 62.03%) -0.7876* H 12 s(100.00%) -1.0000 -0.0022 40. (0.01414) BD*( 1) C 5- C 6 ( 49.96%) 0.7069* C 5 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5201 -0.0059 -0.0025 -0.3352 0.0198 0.7357 0.0149 0.2734 0.0010 -0.0141 -0.0069 0.0113 -0.0087 -0.0079 ( 50.04%) -0.7074* C 6 s( 26.89%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5185 -0.0067 -0.0024 0.3603 0.0255 -0.7237 0.0049 -0.2762 -0.0055 -0.0121 -0.0042 0.0114 -0.0124 -0.0083 41. (0.01460) BD*( 1) C 5- H 9 ( 37.92%) 0.6158* C 5 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 -0.4805 -0.0084 -0.0021 -0.0259 -0.0186 0.0025 0.0018 0.8759 -0.0073 -0.0003 -0.0003 -0.0008 0.0000 -0.0295 ( 62.08%) -0.7879* H 9 s(100.00%) -1.0000 -0.0035 42. (0.01080) BD*( 1) C 5- H 10 ( 37.82%) 0.6150* C 5 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0031 -0.0018 -0.8200 0.0041 0.0776 -0.0022 -0.2905 0.0174 0.0053 -0.0169 0.0024 -0.0211 0.0092 ( 62.18%) -0.7885* H 10 s(100.00%) -1.0000 -0.0018 43. (0.01063) BD*( 1) C 6- H 7 ( 37.49%) 0.6123* C 6 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 -0.4885 -0.0002 -0.0016 -0.4122 0.0027 -0.6864 0.0058 0.3451 -0.0170 -0.0183 0.0092 0.0158 0.0102 0.0074 ( 62.51%) -0.7906* H 7 s(100.00%) -1.0000 -0.0016 44. (0.01508) BD*( 1) C 6- H 8 ( 38.35%) 0.6192* C 6 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 -0.4754 -0.0088 -0.0021 -0.0856 -0.0118 -0.0501 -0.0194 -0.8733 0.0063 -0.0001 -0.0040 -0.0017 -0.0002 -0.0298 ( 61.65%) -0.7852* H 8 s(100.00%) -1.0000 -0.0034 45. (0.00369) RY ( 1) C 1 s( 3.42%)p27.10( 92.55%)d 1.18( 4.04%) 0.0000 -0.0170 0.1839 0.0057 -0.0018 -0.6533 0.0205 0.5546 0.0222 0.4361 0.1096 0.0751 -0.0428 -0.0104 0.1442 46. (0.00265) RY ( 2) C 1 s( 0.04%)p99.99( 95.11%)d99.99( 4.85%) 0.0000 0.0038 0.0187 0.0000 -0.0245 0.7074 -0.0018 0.2882 0.0165 0.6057 0.0484 0.0707 -0.0520 0.1165 0.1577 47. (0.00106) RY ( 3) C 1 s( 0.05%)p99.99( 76.38%)d99.99( 23.57%) 0.0000 -0.0123 -0.0103 0.0159 -0.0097 0.2037 -0.0011 0.6711 -0.0073 -0.5213 0.3545 -0.2268 -0.0263 0.0931 -0.2219 48. (0.00041) RY ( 4) C 1 s( 72.88%)p 0.05( 3.90%)d 0.32( 23.23%) 0.0000 0.0005 0.8437 -0.1303 0.0065 0.1285 -0.0152 0.0613 0.0034 -0.1357 -0.4009 -0.1222 -0.1502 -0.1844 -0.0021 49. (0.00020) RY ( 5) C 1 s( 19.74%)p 0.33( 6.44%)d 3.74( 73.82%) 0.0000 0.0078 0.4097 -0.1718 -0.0095 -0.0263 0.0091 -0.2445 -0.0032 0.0609 0.4724 0.3592 0.1129 0.4971 -0.3552 50. (0.00015) RY ( 6) C 1 s( 0.27%)p12.52( 3.32%)d99.99( 96.42%) 0.0000 -0.0035 0.0314 0.0406 0.0033 0.1027 -0.0085 0.1413 -0.0025 -0.0507 0.0395 0.5461 0.5243 -0.6013 -0.1672 51. (0.00011) RY ( 7) C 1 s( 1.41%)p 3.16( 4.47%)d66.55( 94.12%) 0.0000 0.0052 0.0934 -0.0734 0.0136 0.0461 0.0215 -0.1856 0.0115 -0.0858 0.5881 0.1086 -0.5022 -0.4344 0.3776 52. (0.00004) RY ( 8) C 1 s( 10.10%)p 1.38( 13.91%)d 7.52( 75.99%) 53. (0.00001) RY ( 9) C 1 s( 6.21%)p 0.17( 1.08%)d14.92( 92.70%) 54. (0.00001) RY (10) C 1 s( 85.92%)p 0.04( 3.10%)d 0.13( 10.98%) 55. (0.00947) RY ( 1) C 2 s( 14.93%)p 5.30( 79.09%)d 0.40( 5.97%) 0.0000 0.0520 0.3780 0.0614 -0.0129 0.5458 -0.0400 0.5992 -0.0211 0.3630 0.2238 0.0295 0.0414 -0.0831 0.0132 56. (0.00695) RY ( 2) C 2 s( 2.24%)p36.44( 81.64%)d 7.20( 16.12%) 0.0000 0.0174 0.1450 0.0327 -0.0137 0.7153 0.0310 -0.5393 0.0069 -0.1125 -0.2863 -0.2045 0.0238 0.1454 -0.1254 57. (0.00362) RY ( 3) C 2 s( 5.35%)p11.68( 62.46%)d 6.02( 32.20%) 0.0000 0.0029 0.2290 0.0316 0.0077 -0.1618 0.0058 -0.3391 -0.0112 0.6951 -0.2710 0.3547 0.0744 0.0802 0.3329 58. (0.00268) RY ( 4) C 2 s( 35.75%)p 0.49( 17.48%)d 1.31( 46.76%) 0.0000 -0.0087 0.5966 -0.0393 -0.0402 -0.1501 0.0008 -0.0536 -0.0516 -0.3810 0.0018 -0.2565 0.1761 -0.2486 0.5559 59. (0.00178) RY ( 5) C 2 s( 0.84%)p 0.27( 0.23%)d99.99( 98.93%) 0.0000 0.0014 0.0895 0.0202 -0.0324 0.0055 0.0091 0.0042 0.0052 -0.0330 -0.3894 0.2215 -0.2558 -0.7994 -0.2901 60. (0.00092) RY ( 6) C 2 s( 3.96%)p 2.69( 10.66%)d21.54( 85.38%) 0.0000 0.0012 0.1692 -0.1049 0.0237 0.1225 -0.0256 -0.0542 -0.0220 -0.2948 0.1881 0.5315 -0.6684 0.2267 0.1942 61. (0.00067) RY ( 7) C 2 s( 7.93%)p 2.28( 18.04%)d 9.34( 74.03%) 0.0000 0.0007 0.2805 0.0247 0.0037 -0.2179 -0.0041 0.3636 -0.0071 -0.0262 -0.6323 -0.2412 -0.2674 0.4240 -0.1764 62. (0.00032) RY ( 8) C 2 s( 35.94%)p 0.28( 9.94%)d 1.51( 54.12%) 0.0000 -0.0058 0.5343 -0.2718 -0.0029 -0.2329 -0.0090 -0.2118 0.0038 0.0144 0.3115 0.1095 0.1728 0.1003 -0.6263 63. (0.00009) RY ( 9) C 2 s( 24.07%)p 0.60( 14.37%)d 2.56( 61.56%) 64. (0.00001) RY (10) C 2 s( 68.98%)p 0.10( 6.79%)d 0.35( 24.23%) 65. (0.00279) RY ( 1) O 3 s( 0.80%)p99.99( 95.62%)d 4.50( 3.58%) 0.0000 -0.0028 0.0871 0.0190 0.0010 -0.3636 -0.0026 -0.5523 0.0003 0.7204 -0.0871 0.0270 0.0302 0.0348 0.1594 66. (0.00165) RY ( 2) O 3 s( 2.04%)p43.70( 88.96%)d 4.42( 9.01%) 0.0000 0.0146 0.0201 0.1405 -0.0025 0.3279 0.0106 0.6247 0.0034 0.6258 0.2185 0.1175 -0.0401 0.0679 0.1493 67. (0.00098) RY ( 3) O 3 s( 75.05%)p 0.17( 12.52%)d 0.17( 12.43%) 0.0000 0.0074 0.8662 0.0151 0.0114 -0.2958 -0.0100 0.1582 0.0069 -0.1113 0.2510 0.0166 0.0870 -0.2212 0.0671 68. (0.00020) RY ( 4) O 3 s( 2.17%)p14.41( 31.25%)d30.70( 66.58%) 0.0000 -0.0062 -0.0180 0.1460 -0.0172 -0.5080 0.0147 0.2155 0.0024 -0.0861 -0.0237 0.3590 -0.3169 0.6345 -0.1826 69. (0.00011) RY ( 5) O 3 s( 4.34%)p 2.44( 10.57%)d19.62( 85.10%) 0.0000 -0.0019 0.1915 0.0818 -0.0163 0.2607 0.0094 -0.1920 0.0028 -0.0212 0.2871 -0.4752 0.2999 0.6707 -0.0546 70. (0.00004) RY ( 6) O 3 s( 6.69%)p 4.32( 28.89%)d 9.62( 64.42%) 71. (0.00003) RY ( 7) O 3 s( 13.37%)p 1.01( 13.52%)d 5.47( 73.11%) 72. (0.00002) RY ( 8) O 3 s( 32.55%)p 0.04( 1.28%)d 2.03( 66.17%) 73. (0.00001) RY ( 9) O 3 s( 3.31%)p 4.32( 14.31%)d24.88( 82.38%) 74. (0.00000) RY (10) O 3 s( 59.73%)p 0.06( 3.57%)d 0.61( 36.71%) 75. (0.00359) RY ( 1) C 4 s( 0.49%)p99.99( 92.43%)d14.53( 7.09%) 0.0000 0.0320 0.0261 0.0563 -0.0508 0.5123 0.0064 0.5788 0.0079 0.5693 0.1704 -0.0479 0.1302 -0.0541 -0.1401 76. (0.00296) RY ( 2) C 4 s( 5.47%)p12.94( 70.73%)d 4.35( 23.80%) 0.0000 -0.0027 0.2335 0.0121 -0.0117 0.6836 -0.0403 -0.2879 -0.0259 -0.3934 0.4059 0.0231 -0.0578 0.2444 0.0981 77. (0.00159) RY ( 3) C 4 s( 20.59%)p 0.23( 4.81%)d 3.62( 74.60%) 0.0000 0.0036 0.4524 0.0350 -0.0122 0.0778 0.0085 -0.0435 -0.0296 0.1977 -0.2556 0.6314 -0.1239 -0.2359 0.4592 78. (0.00081) RY ( 4) C 4 s( 2.56%)p22.15( 56.79%)d15.86( 40.65%) 0.0000 0.0109 0.1547 -0.0400 -0.0358 0.0354 0.0036 0.5282 -0.0074 -0.5351 -0.0665 -0.3141 -0.1527 -0.4751 0.2331 79. (0.00042) RY ( 5) C 4 s( 22.99%)p 0.42( 9.68%)d 2.93( 67.34%) 0.0000 0.0006 0.4753 -0.0632 -0.0103 0.1918 0.0046 -0.2021 -0.0060 0.1378 -0.6075 -0.4746 -0.1106 0.1165 -0.2308 80. (0.00022) RY ( 6) C 4 s( 34.76%)p 0.17( 5.82%)d 1.71( 59.42%) 0.0000 -0.0015 0.5163 -0.2846 -0.0057 -0.2262 0.0023 -0.0052 0.0125 -0.0824 0.3264 0.1966 0.1987 -0.2633 -0.5833 81. (0.00011) RY ( 7) C 4 s( 5.22%)p 5.53( 28.82%)d12.64( 65.96%) 0.0000 -0.0042 0.1986 0.1128 -0.0287 -0.1920 0.0044 -0.3282 -0.0197 0.3774 0.4550 -0.4715 -0.0354 -0.3071 0.3670 82. (0.00001) RY ( 8) C 4 s( 28.26%)p 0.68( 19.19%)d 1.86( 52.55%) 83. (0.00001) RY ( 9) C 4 s( 48.47%)p 0.14( 6.68%)d 0.93( 44.85%) 84. (0.00001) RY (10) C 4 s( 31.22%)p 0.18( 5.51%)d 2.03( 63.27%) 85. (0.00335) RY ( 1) C 5 s( 3.31%)p27.13( 89.89%)d 2.05( 6.80%) 0.0000 -0.0122 0.1815 0.0054 0.0209 0.7391 -0.0074 -0.0731 0.0237 0.5884 0.0582 -0.0634 0.0393 -0.1095 0.2169 86. (0.00124) RY ( 2) C 5 s( 2.45%)p31.91( 78.05%)d 7.97( 19.50%) 0.0000 0.0141 0.1546 -0.0191 -0.0057 -0.5583 -0.0021 0.2670 0.0115 0.6303 -0.0586 -0.1266 -0.0295 0.3012 0.2897 87. (0.00088) RY ( 3) C 5 s( 0.68%)p99.99( 86.71%)d18.51( 12.61%) 0.0000 -0.0021 0.0825 -0.0025 0.0002 0.1737 -0.0169 0.9033 -0.0016 -0.1439 0.1003 -0.0296 -0.2749 -0.1927 -0.0494 88. (0.00037) RY ( 4) C 5 s( 85.90%)p 0.05( 4.61%)d 0.11( 9.48%) 0.0000 -0.0003 0.9125 -0.1624 -0.0142 0.0159 0.0016 -0.1006 -0.0001 -0.1885 -0.1047 -0.0172 -0.0815 0.1916 -0.2005 89. (0.00017) RY ( 5) C 5 s( 5.08%)p 1.08( 5.46%)d17.61( 89.46%) 0.0000 0.0073 0.1852 -0.1282 0.0124 -0.2087 -0.0003 0.0656 -0.0017 0.0813 0.5287 -0.0446 0.6308 -0.4442 -0.1334 90. (0.00013) RY ( 6) C 5 s( 1.49%)p 4.95( 7.36%)d61.25( 91.15%) 0.0000 -0.0068 -0.0795 0.0923 -0.0184 0.2042 0.0030 0.1644 -0.0037 -0.0675 0.4080 0.3188 0.2882 0.7438 -0.0846 91. (0.00008) RY ( 7) C 5 s( 0.27%)p27.60( 7.34%)d99.99( 92.40%) 92. (0.00003) RY ( 8) C 5 s( 16.77%)p 0.92( 15.50%)d 4.04( 67.73%) 93. (0.00001) RY ( 9) C 5 s( 1.41%)p 1.46( 2.07%)d68.43( 96.52%) 94. (0.00000) RY (10) C 5 s( 82.67%)p 0.04( 3.26%)d 0.17( 14.07%) 95. (0.00364) RY ( 1) C 6 s( 2.73%)p32.43( 88.67%)d 3.15( 8.60%) 0.0000 -0.0163 0.1645 -0.0037 0.0157 0.3096 0.0237 0.5576 -0.0245 -0.6917 -0.1509 0.0692 0.1030 0.0928 0.1980 96. (0.00128) RY ( 2) C 6 s( 1.74%)p41.59( 72.35%)d14.90( 25.91%) 0.0000 0.0162 0.1304 -0.0109 -0.0087 -0.3335 -0.0087 -0.5360 -0.0056 -0.5698 0.3863 0.0926 0.0555 -0.1842 0.2536 97. (0.00071) RY ( 3) C 6 s( 0.05%)p99.99( 89.17%)d99.99( 10.78%) 0.0000 0.0005 0.0209 -0.0097 0.0150 -0.7965 -0.0115 0.5052 -0.0013 0.0418 0.0349 -0.2500 0.1781 -0.1086 0.0233 98. (0.00035) RY ( 4) C 6 s( 85.53%)p 0.03( 2.43%)d 0.14( 12.04%) 0.0000 -0.0002 0.9153 -0.1322 -0.0010 0.0439 -0.0077 0.0263 0.0017 0.1469 0.1643 0.0380 0.0367 0.0061 -0.3010 99. (0.00018) RY ( 5) C 6 s( 0.16%)p17.74( 2.77%)d99.99( 97.07%) 0.0000 0.0001 0.0394 0.0031 -0.0033 -0.1391 0.0020 0.0906 -0.0006 0.0126 -0.3459 0.6123 -0.3228 -0.6078 -0.0508 100. (0.00009) RY ( 6) C 6 s( 0.98%)p 7.66( 7.53%)d93.11( 91.49%) 101. (0.00005) RY ( 7) C 6 s( 20.02%)p 0.98( 19.63%)d 3.01( 60.35%) 102. (0.00002) RY ( 8) C 6 s( 11.91%)p 0.88( 10.52%)d 6.52( 77.57%) 103. (0.00001) RY ( 9) C 6 s( 55.86%)p 0.03( 1.64%)d 0.76( 42.50%) 104. (0.00000) RY (10) C 6 s( 21.08%)p 0.26( 5.52%)d 3.48( 73.40%) 105. (0.00105) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 106. (0.00197) RY ( 1) H 8 s(100.00%) -0.0034 1.0000 107. (0.00216) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 108. (0.00131) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 109. (0.00274) RY ( 1) H 11 s(100.00%) -0.0070 1.0000 110. (0.00098) RY ( 1) H 12 s(100.00%) -0.0022 1.0000 111. (0.00324) RY ( 1) H 13 s(100.00%) -0.0102 0.9999 112. (0.00071) RY ( 1) F 14 s( 0.10%)p99.99( 84.52%)d99.99( 15.38%) 0.0000 -0.0001 0.0155 0.0273 0.0021 0.2396 0.0054 0.4516 -0.0060 -0.7640 -0.2251 0.1792 -0.0262 -0.0376 0.2626 113. (0.00056) RY ( 2) F 14 s( 21.30%)p 3.57( 76.01%)d 0.13( 2.69%) 0.0000 -0.0005 0.4596 0.0427 0.0025 0.0715 0.0036 0.7246 0.0048 0.4795 -0.1247 -0.0258 -0.0918 0.0195 -0.0432 114. (0.00024) RY ( 3) F 14 s( 44.67%)p 1.15( 51.39%)d 0.09( 3.94%) 0.0000 -0.0009 0.6673 -0.0377 0.0018 0.5780 -0.0034 -0.4207 0.0011 -0.0527 0.1149 0.1579 -0.0166 0.0320 0.0009 115. (0.00004) RY ( 4) F 14 s( 0.06%)p99.99( 9.09%)d99.99( 90.85%) 116. (0.00002) RY ( 5) F 14 s( 1.11%)p 5.42( 6.03%)d83.46( 92.86%) 117. (0.00001) RY ( 6) F 14 s( 25.15%)p 1.84( 46.32%)d 1.13( 28.53%) 118. (0.00001) RY ( 7) F 14 s( 6.72%)p 0.55( 3.73%)d13.33( 89.55%) 119. (0.00000) RY ( 8) F 14 s( 69.73%)p 0.03( 2.00%)d 0.41( 28.27%) 120. (0.00000) RY ( 9) F 14 s( 5.75%)p 1.73( 9.93%)d14.66( 84.32%) 121. (0.00000) RY (10) F 14 s( 25.42%)p 0.44( 11.29%)d 2.49( 63.29%) 122. (0.00293) RY ( 1) H 15 s(100.00%) -0.0043 1.0000 123. (0.00153) RY ( 1) H 16 s(100.00%) -0.0020 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 -- -- 127.5 234.7 -- -- -- -- 9. LP ( 2) O 3 -- -- 142.0 61.2 -- -- -- -- 10. LP ( 1) F 14 -- -- 112.1 179.8 -- -- -- -- 11. LP ( 2) F 14 -- -- 36.1 241.0 -- -- -- -- 12. LP ( 3) F 14 -- -- 61.3 102.1 -- -- -- -- 13. BD ( 1) C 1- C 2 72.0 241.6 71.4 240.7 1.0 109.3 63.0 1.8 14. BD ( 1) C 1- C 6 76.4 358.4 76.1 0.1 1.7 103.8 176.9 1.4 18. BD ( 1) C 2- H 13 3.4 252.1 5.3 242.5 2.0 -- -- -- 22. BD ( 1) C 4- H 11 5.4 302.5 4.7 285.4 1.6 -- -- -- 24. BD ( 1) C 5- C 6 71.3 115.5 71.1 113.7 1.8 109.1 297.2 1.7 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 29. BD*( 1) C 1- C 2 1.11 0.87 0.028 8. LP ( 1) O 3 34. BD*( 1) C 2- H 13 0.95 0.92 0.026 8. LP ( 1) O 3 35. BD*( 1) C 2- F 14 6.13 0.74 0.060 8. LP ( 1) O 3 37. BD*( 1) C 4- C 5 1.16 0.87 0.028 8. LP ( 1) O 3 38. BD*( 1) C 4- H 11 1.13 0.92 0.029 8. LP ( 1) O 3 39. BD*( 1) C 4- H 12 1.68 0.95 0.036 8. LP ( 1) O 3 55. RY ( 1) C 2 1.56 1.30 0.040 8. LP ( 1) O 3 56. RY ( 2) C 2 1.06 1.41 0.035 8. LP ( 1) O 3 75. RY ( 1) C 4 0.66 1.33 0.026 8. LP ( 1) O 3 76. RY ( 2) C 4 0.88 1.68 0.034 9. LP ( 2) O 3 29. BD*( 1) C 1- C 2 6.41 0.67 0.058 9. LP ( 2) O 3 32. BD*( 1) C 1- H 16 0.64 0.74 0.019 9. LP ( 2) O 3 34. BD*( 1) C 2- H 13 6.55 0.72 0.061 9. LP ( 2) O 3 37. BD*( 1) C 4- C 5 5.94 0.67 0.056 9. LP ( 2) O 3 38. BD*( 1) C 4- H 11 5.82 0.72 0.058 9. LP ( 2) O 3 42. BD*( 1) C 5- H 10 0.59 0.74 0.019 9. LP ( 2) O 3 59. RY ( 5) C 2 1.03 2.40 0.044 9. LP ( 2) O 3 77. RY ( 3) C 4 0.97 2.13 0.041 10. LP ( 1) F 14 55. RY ( 1) C 2 4.19 1.65 0.074 10. LP ( 1) F 14 56. RY ( 2) C 2 2.23 1.76 0.056 11. LP ( 2) F 14 29. BD*( 1) C 1- C 2 5.15 0.76 0.056 11. LP ( 2) F 14 30. BD*( 1) C 1- C 6 0.78 0.75 0.022 11. LP ( 2) F 14 34. BD*( 1) C 2- H 13 5.70 0.80 0.060 11. LP ( 2) F 14 57. RY ( 3) C 2 1.42 1.53 0.042 12. LP ( 3) F 14 29. BD*( 1) C 1- C 2 1.49 0.75 0.030 12. LP ( 3) F 14 33. BD*( 1) C 2- O 3 12.88 0.69 0.084 12. LP ( 3) F 14 34. BD*( 1) C 2- H 13 1.31 0.80 0.029 12. LP ( 3) F 14 36. BD*( 1) O 3- C 4 0.68 0.67 0.019 12. LP ( 3) F 14 55. RY ( 1) C 2 0.52 1.18 0.022 12. LP ( 3) F 14 56. RY ( 2) C 2 1.20 1.30 0.035 12. LP ( 3) F 14 61. RY ( 7) C 2 0.61 2.21 0.033 13. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 1.59 1.01 0.036 13. BD ( 1) C 1- C 2 65. RY ( 1) O 3 0.78 1.70 0.032 13. BD ( 1) C 1- C 2 95. RY ( 1) C 6 0.98 1.64 0.036 14. BD ( 1) C 1- C 6 35. BD*( 1) C 2- F 14 3.21 0.77 0.044 14. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 10 1.68 0.97 0.036 14. BD ( 1) C 1- C 6 85. RY ( 1) C 5 1.02 1.58 0.036 15. BD ( 1) C 1- H 15 34. BD*( 1) C 2- H 13 2.66 0.89 0.043 15. BD ( 1) C 1- H 15 35. BD*( 1) C 2- F 14 1.08 0.72 0.025 15. BD ( 1) C 1- H 15 44. BD*( 1) C 6- H 8 2.45 0.91 0.042 16. BD ( 1) C 1- H 16 33. BD*( 1) C 2- O 3 4.06 0.79 0.051 16. BD ( 1) C 1- H 16 40. BD*( 1) C 5- C 6 2.71 0.85 0.043 17. BD ( 1) C 2- O 3 32. BD*( 1) C 1- H 16 1.14 1.19 0.033 17. BD ( 1) C 2- O 3 35. BD*( 1) C 2- F 14 0.68 0.99 0.023 17. BD ( 1) C 2- O 3 39. BD*( 1) C 4- H 12 1.08 1.20 0.032 17. BD ( 1) C 2- O 3 75. RY ( 1) C 4 1.38 1.57 0.042 18. BD ( 1) C 2- H 13 31. BD*( 1) C 1- H 15 2.31 0.96 0.042 18. BD ( 1) C 2- H 13 46. RY ( 2) C 1 0.79 1.31 0.029 19. BD ( 1) C 2- F 14 30. BD*( 1) C 1- C 6 1.25 1.23 0.035 19. BD ( 1) C 2- F 14 36. BD*( 1) O 3- C 4 1.22 1.15 0.033 20. BD ( 1) O 3- C 4 35. BD*( 1) C 2- F 14 3.03 0.96 0.048 20. BD ( 1) O 3- C 4 42. BD*( 1) C 5- H 10 1.13 1.15 0.032 20. BD ( 1) O 3- C 4 55. RY ( 1) C 2 0.76 1.51 0.030 20. BD ( 1) O 3- C 4 58. RY ( 4) C 2 0.52 2.48 0.032 21. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 7 1.72 0.99 0.037 21. BD ( 1) C 4- C 5 65. RY ( 1) O 3 0.72 1.68 0.031 21. BD ( 1) C 4- C 5 95. RY ( 1) C 6 0.91 1.62 0.034 22. BD ( 1) C 4- H 11 41. BD*( 1) C 5- H 9 2.48 0.94 0.043 23. BD ( 1) C 4- H 12 33. BD*( 1) C 2- O 3 2.70 0.80 0.042 23. BD ( 1) C 4- H 12 40. BD*( 1) C 5- C 6 2.75 0.86 0.043 23. BD ( 1) C 4- H 12 66. RY ( 2) O 3 0.76 1.71 0.032 23. BD ( 1) C 4- H 12 86. RY ( 2) C 5 0.54 1.42 0.025 24. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 16 1.68 0.97 0.036 24. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 12 1.63 0.98 0.036 24. BD ( 1) C 5- C 6 43. BD*( 1) C 6- H 7 0.51 0.98 0.020 24. BD ( 1) C 5- C 6 45. RY ( 1) C 1 0.91 1.49 0.033 24. BD ( 1) C 5- C 6 76. RY ( 2) C 4 0.73 1.71 0.031 25. BD ( 1) C 5- H 9 38. BD*( 1) C 4- H 11 2.53 0.89 0.042 25. BD ( 1) C 5- H 9 44. BD*( 1) C 6- H 8 2.47 0.91 0.042 25. BD ( 1) C 5- H 9 75. RY ( 1) C 4 0.58 1.30 0.025 26. BD ( 1) C 5- H 10 30. BD*( 1) C 1- C 6 2.76 0.85 0.043 26. BD ( 1) C 5- H 10 36. BD*( 1) O 3- C 4 4.22 0.77 0.051 27. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 2.74 0.85 0.043 27. BD ( 1) C 6- H 7 37. BD*( 1) C 4- C 5 2.69 0.85 0.043 27. BD ( 1) C 6- H 7 47. RY ( 3) C 1 0.62 1.46 0.027 28. BD ( 1) C 6- H 8 31. BD*( 1) C 1- H 15 2.53 0.92 0.043 28. BD ( 1) C 6- H 8 41. BD*( 1) C 5- H 9 2.50 0.92 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9FO) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18784 2. CR ( 1) C 2 2.00000 -10.30480 3. CR ( 1) O 3 2.00000 -19.15409 4. CR ( 1) C 4 2.00000 -10.23890 5. CR ( 1) C 5 2.00000 -10.19124 6. CR ( 1) C 6 2.00000 -10.19546 7. CR ( 1) F 14 2.00000 -24.67507 8. LP ( 1) O 3 1.95144 -0.48797 35(v),39(v),55(v),37(v) 38(v),29(v),56(v),34(v) 76(v),75(v) 9. LP ( 2) O 3 1.92119 -0.28991 34(v),29(v),37(v),38(v) 59(v),77(v),32(r),42(r) 10. LP ( 1) F 14 1.99062 -0.83820 55(v),56(v) 11. LP ( 2) F 14 1.96735 -0.37697 34(v),29(v),57(v),30(r) 12. LP ( 3) F 14 1.94635 -0.37502 33(v),29(v),34(v),56(v) 36(r),61(v),55(v) 13. BD ( 1) C 1- C 2 1.99014 -0.55294 43(v),95(v),65(v) 14. BD ( 1) C 1- C 6 1.97958 -0.51595 35(v),42(v),85(v) 15. BD ( 1) C 1- H 15 1.97870 -0.46506 34(v),44(v),35(v) 16. BD ( 1) C 1- H 16 1.97854 -0.46997 33(v),40(v) 17. BD ( 1) C 2- O 3 1.99048 -0.73487 75(v),32(v),39(v),35(g) 18. BD ( 1) C 2- H 13 1.98824 -0.50685 31(v),46(v) 19. BD ( 1) C 2- F 14 1.99409 -0.85156 30(v),36(v) 20. BD ( 1) O 3- C 4 1.98296 -0.70264 35(v),42(v),55(v),58(v) 21. BD ( 1) C 4- C 5 1.99016 -0.53251 43(v),95(v),65(v) 22. BD ( 1) C 4- H 11 1.98906 -0.48671 41(v) 23. BD ( 1) C 4- H 12 1.98447 -0.48661 40(v),33(v),66(v),86(v) 24. BD ( 1) C 5- C 6 1.98437 -0.51541 32(v),39(v),45(v),76(v) 43(g) 25. BD ( 1) C 5- H 9 1.98138 -0.46561 38(v),44(v),75(v) 26. BD ( 1) C 5- H 10 1.97774 -0.47040 36(v),30(v) 27. BD ( 1) C 6- H 7 1.98272 -0.46889 29(v),37(v),47(v) 28. BD ( 1) C 6- H 8 1.98273 -0.46782 31(v),41(v) ------ non-Lewis ---------------------------------- 29. BD*( 1) C 1- C 2 0.04061 0.37946 30. BD*( 1) C 1- C 6 0.01445 0.37617 31. BD*( 1) C 1- H 15 0.01472 0.44952 32. BD*( 1) C 1- H 16 0.01128 0.45390 33. BD*( 1) C 2- O 3 0.05385 0.31817 34. BD*( 1) C 2- H 13 0.04739 0.42707 35. BD*( 1) C 2- F 14 0.04866 0.25384 36. BD*( 1) O 3- C 4 0.02163 0.29752 37. BD*( 1) C 4- C 5 0.02470 0.37826 38. BD*( 1) C 4- H 11 0.02924 0.42745 39. BD*( 1) C 4- H 12 0.01343 0.46652 40. BD*( 1) C 5- C 6 0.01414 0.37641 41. BD*( 1) C 5- H 9 0.01460 0.44956 42. BD*( 1) C 5- H 10 0.01080 0.44974 43. BD*( 1) C 6- H 7 0.01063 0.45960 44. BD*( 1) C 6- H 8 0.01508 0.44001 45. RY ( 1) C 1 0.00369 0.97891 46. RY ( 2) C 1 0.00265 0.79955 47. RY ( 3) C 1 0.00106 0.98630 48. RY ( 4) C 1 0.00041 1.73135 49. RY ( 5) C 1 0.00020 2.06748 50. RY ( 6) C 1 0.00015 1.89149 51. RY ( 7) C 1 0.00011 2.12784 52. RY ( 8) C 1 0.00004 2.11905 53. RY ( 9) C 1 0.00001 2.03823 54. RY (10) C 1 0.00001 3.62208 55. RY ( 1) C 2 0.00947 0.80940 56. RY ( 2) C 2 0.00695 0.92016 57. RY ( 3) C 2 0.00362 1.15274 58. RY ( 4) C 2 0.00268 1.77946 59. RY ( 5) C 2 0.00178 2.10596 60. RY ( 6) C 2 0.00092 2.06213 61. RY ( 7) C 2 0.00067 1.83500 62. RY ( 8) C 2 0.00032 1.89720 63. RY ( 9) C 2 0.00009 2.50912 64. RY (10) C 2 0.00001 3.58274 65. RY ( 1) O 3 0.00279 1.15078 66. RY ( 2) O 3 0.00165 1.22512 67. RY ( 3) O 3 0.00098 1.67200 68. RY ( 4) O 3 0.00020 2.39493 69. RY ( 5) O 3 0.00011 1.93939 70. RY ( 6) O 3 0.00004 1.88794 71. RY ( 7) O 3 0.00003 1.95036 72. RY ( 8) O 3 0.00002 2.71267 73. RY ( 9) O 3 0.00001 2.13873 74. RY (10) O 3 0.00000 2.98882 75. RY ( 1) C 4 0.00359 0.83800 76. RY ( 2) C 4 0.00296 1.19113 77. RY ( 3) C 4 0.00159 1.84310 78. RY ( 4) C 4 0.00081 1.28374 79. RY ( 5) C 4 0.00042 1.73169 80. RY ( 6) C 4 0.00022 2.01577 81. RY ( 7) C 4 0.00011 1.72282 82. RY ( 8) C 4 0.00001 2.19545 83. RY ( 9) C 4 0.00001 2.94424 84. RY (10) C 4 0.00001 2.45590 85. RY ( 1) C 5 0.00335 1.06712 86. RY ( 2) C 5 0.00124 0.93810 87. RY ( 3) C 5 0.00088 0.82227 88. RY ( 4) C 5 0.00037 1.71428 89. RY ( 5) C 5 0.00017 1.92671 90. RY ( 6) C 5 0.00013 1.97838 91. RY ( 7) C 5 0.00008 2.09840 92. RY ( 8) C 5 0.00003 2.06149 93. RY ( 9) C 5 0.00001 1.92718 94. RY (10) C 5 0.00000 3.70375 95. RY ( 1) C 6 0.00364 1.09057 96. RY ( 2) C 6 0.00128 1.03774 97. RY ( 3) C 6 0.00071 0.79771 98. RY ( 4) C 6 0.00035 1.70753 99. RY ( 5) C 6 0.00018 1.86528 100. RY ( 6) C 6 0.00009 2.08590 101. RY ( 7) C 6 0.00005 2.19442 102. RY ( 8) C 6 0.00002 1.93887 103. RY ( 9) C 6 0.00001 3.09146 104. RY (10) C 6 0.00000 2.45029 105. RY ( 1) H 7 0.00105 0.64205 106. RY ( 1) H 8 0.00197 0.66435 107. RY ( 1) H 9 0.00216 0.66336 108. RY ( 1) H 10 0.00131 0.64668 109. RY ( 1) H 11 0.00274 0.66322 110. RY ( 1) H 12 0.00098 0.61269 111. RY ( 1) H 13 0.00324 0.64225 112. RY ( 1) F 14 0.00071 1.42464 113. RY ( 2) F 14 0.00056 1.70210 114. RY ( 3) F 14 0.00024 2.34453 115. RY ( 4) F 14 0.00004 1.94239 116. RY ( 5) F 14 0.00002 1.93608 117. RY ( 6) F 14 0.00001 1.75449 118. RY ( 7) F 14 0.00001 2.15515 119. RY ( 8) F 14 0.00000 3.33087 120. RY ( 9) F 14 0.00000 2.01780 121. RY (10) F 14 0.00000 2.57545 122. RY ( 1) H 15 0.00293 0.67094 123. RY ( 1) H 16 0.00153 0.65020 ------------------------------- Total Lewis 55.53229 ( 99.1648%) Valence non-Lewis 0.38520 ( 0.6879%) Rydberg non-Lewis 0.08252 ( 0.1474%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2507169 words of 99942194 available 18 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 18 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 5.99 kcal/mol for reference 2 Reference 1: rho*=0.46771, f(w)=0.85739 converged after 50 iterations Reference 2: rho*=0.98982, f(w)=0.88200 converged after 21 iterations Multi-ref( 2): D(W)=0.03382, F(W)=0.00020 converged after 233 iterations 1 reference structure has low weight (<35.0% of 77.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.46771 0.01554 0.85739 0.89712 0.89712 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. F 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 79.14 2 2.12 ( C 2- O 3), C 2- F 14, O 3, ( F 14) 3 (2) 1.33 O 3- C 4, ( C 4- H 11), ( O 3), H 11 4 1.19 C 2- O 3, ( C 2- F 14), ( O 3), F 14 5 1.19 C 2- O 3, ( C 2- H 13), ( O 3), H 13 6 (2) 1.14 ( C 2- H 13), C 2- F 14, H 13, ( F 14) 7 (2) 1.01 O 3- C 4, ( C 4- C 5), ( O 3), C 5 8 (2) 0.96 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 9 (2) 0.83 ( C 1- C 2), C 2- F 14, C 1, ( F 14) 10 0.76 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 11 0.55 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 12 0.53 C 1- C 2, ( C 1- C 6), ( C 2- F 14), F 14 13 0.50 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 14 0.48 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 15 0.45 O 3- C 4, ( C 4- H 12), ( O 3), H 12 16 0.45 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 17 0.45 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 18 0.44 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 19 0.44 C 1- C 2, ( C 1- H 15), ( C 2- F 14), F 14 20 0.43 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 21 0.42 C 2- O 3, ( C 2- F 14), ( O 3- C 4), F 14 22 0.40 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 23 0.38 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 24 0.36 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 25 0.36 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 26 0.36 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 27 0.35 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 28 0.34 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 29 0.34 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 30 0.33 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 31 0.30 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 32 0.29 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 33 0.25 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 34 0.23 C 2- O 3, ( C 2- F 14), ( O 3- C 4), C 4 35 0.22 C 1- C 2, ( C 1- H 16), ( C 2- O 3), H 16 36 0.21 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 37 0.17 C 1- C 2, ( C 1- C 6), ( C 2- F 14), C 6 38 0.17 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 39 0.14 ( C 2- O 3), O 3- C 4, ( C 4- H 12), H 12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0224 0.9994 0.0000 0.0000 0.0000 1.0084 0.0000 0.0000 0.0000 c --- 0.9516 0.0000 0.0000 0.0000 0.9808 0.0000 0.0000 0.0000 i --- 0.0478 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 2. C t 0.9994 0.0067 1.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9516 --- 0.6214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0478 --- 0.3864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0078 1.9718 1.0152 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6214 --- 0.6357 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3864 --- 0.3795 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0152 0.0058 1.0061 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6357 --- 0.9711 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3795 --- 0.0350 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0061 0.0151 1.0095 0.0000 0.0000 0.9836 c 0.0000 0.0000 0.0000 0.9711 --- 0.9843 0.0000 0.0000 0.7460 i 0.0000 0.0000 0.0000 0.0350 --- 0.0252 0.0000 0.0000 0.2375 6. C t 1.0084 0.0000 0.0000 0.0000 1.0095 0.0052 0.9859 0.9836 0.0000 c 0.9808 0.0000 0.0000 0.0000 0.9843 --- 0.7392 0.7543 0.0000 i 0.0276 0.0000 0.0000 0.0000 0.0252 --- 0.2467 0.2293 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0068 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7392 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2467 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0088 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7543 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2293 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.7460 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9812 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7422 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7718 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2080 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7485 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. F t 0.0000 1.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.9840 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7381 0.7396 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2441 0.2444 2. C t 0.0000 0.0000 0.0000 0.9702 1.0111 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7760 0.5225 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1942 0.4886 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9798 0.9856 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7718 0.7485 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2080 0.2371 0.0000 0.0000 0.0000 0.0000 5. C t 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0250 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. F t 0.0000 0.0000 0.0000 0.0000 2.9849 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9740 3.4102 0.5638 2. C 3.9885 2.8715 1.1170 3. O 2.0230 1.2571 0.7659 4. C 3.9866 3.1271 0.8595 5. C 3.9804 3.4436 0.5368 6. C 3.9874 3.4586 0.5287 7. H 0.9859 0.7392 0.2467 8. H 0.9836 0.7543 0.2293 9. H 0.9836 0.7460 0.2375 10. H 0.9812 0.7422 0.2391 11. H 0.9798 0.7718 0.2080 12. H 0.9856 0.7485 0.2371 13. H 0.9702 0.7760 0.1942 14. F 1.0111 0.5225 0.4886 15. H 0.9822 0.7381 0.2441 16. H 0.9840 0.7396 0.2444 $NRTSTR STR ! Wgt = 79.14% LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2655636 words Maximum scratch memory used by G09NBO was 85218 words Read Unf file /scratch/webmo-13362/152954/Gau-7535.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OF eq C1 NAtoms= 16 NBasis= 123 NBsUse= 123 ICharg= 0 Multip= 1 NE= 56 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -371.010693019 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C5H9F1O1\BESSELMAN\05-Sep-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H9OF eq C1\\0,1\C\C,1,1.521994312\O,2,1.402593062,1,111.7447761\C, 3,1.42834363,2,112.3183811,1,61.45900982,0\C,4,1.530175616,3,111.38001 26,2,-60.90494225,0\C,1,1.538161295,2,110.0424556,3,-56.39746618,0\H,6 ,1.095759084,1,110.3165238,2,174.3331549,0\H,6,1.099854755,1,109.44017 79,2,-68.7470885,0\H,5,1.09750162,6,109.8495833,1,68.50569969,0\H,5,1. 097287144,6,111.0403781,1,-172.7807729,0\H,4,1.104060583,3,109.7247145 ,2,61.31576886,0\H,4,1.093184516,3,105.5784803,2,177.3962992,0\H,2,1.1 0501118,1,111.380804,6,66.84161827,0\F,2,1.37328942,1,109.9552995,6,-1 73.9677106,0\H,1,1.096839734,2,107.1328438,3,63.84473975,0\H,1,1.09613 1945,2,109.5851743,3,-179.3825194,0\\Version=EM64L-G09RevD.01\State=1- A\HF=-371.010693\RMSD=3.143e-09\Dipole=0.2345317,0.8885443,-0.6806221\ Quadrupole=1.2137426,-0.6264177,-0.5873249,-0.4087011,0.5497523,2.0626 115\PG=C01 [X(C5H9F1O1)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 10.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 21:17:36 2017.