Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379117/Gau-17548.inp" -scrdir="/scratch/webmo-13362/379117/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17549. 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 21-May-2019 ****************************************** %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; --------- C4H8O THF --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 H 3 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.42275 B2 1.42275 B3 1.54436 B4 1.54436 B5 1.09447 B6 1.09414 B7 1.09447 B8 1.09414 B9 1.10354 B10 1.09349 B11 1.10354 B12 1.09349 A1 105.45851 A2 105.71609 A3 105.71609 A4 111.80567 A5 110.78183 A6 112.70487 A7 110.71905 A8 110.56338 A9 114.10498 A10 110.23205 A11 107.77744 D1 40.16809 D2 -40.16809 D3 145.10938 D4 -94.92168 D5 120.83643 D6 -118.62924 D7 95.62826 D8 -141.91785 D9 79.34275 D10 -162.56411 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422748 3 6 0 1.371278 0.000000 1.801967 4 6 0 2.077259 0.958920 0.818553 5 6 0 1.136011 0.958920 -0.418321 6 1 0 1.637468 0.621557 -1.330782 7 1 0 0.746004 1.963449 -0.607959 8 1 0 3.090368 0.621557 0.578444 9 1 0 2.156083 1.963449 1.244997 10 1 0 1.790142 -1.017593 1.719125 11 1 0 1.428275 0.312007 2.848452 12 1 0 0.191490 -1.017593 -0.381630 13 1 0 -0.993435 0.312007 -0.333866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422748 0.000000 3 C 2.264396 1.422748 0.000000 4 C 2.429930 2.366343 1.544357 0.000000 5 C 1.544357 2.366343 2.429930 1.554286 0.000000 6 H 2.199685 3.263366 3.204888 2.219655 1.094467 7 H 2.186611 2.921544 3.170780 2.194597 1.094142 8 H 3.204888 3.263366 2.199685 1.094467 2.219655 9 H 3.170780 2.921544 2.186611 1.094142 2.194597 10 H 2.682442 2.080371 1.103542 2.190906 2.983817 11 H 3.201718 2.042046 1.093493 2.227143 3.343011 12 H 1.103542 2.080371 2.682442 2.983817 2.190906 13 H 1.093493 2.042046 3.201718 3.343011 2.227143 6 7 8 9 10 6 H 0.000000 7 H 1.765744 0.000000 8 H 2.399180 2.950300 0.000000 9 H 2.950300 2.328470 1.765744 0.000000 10 H 3.465841 3.923283 2.382972 3.040611 0.000000 11 H 4.195900 3.890955 2.830426 2.414132 1.781618 12 H 2.382972 3.040611 3.465841 3.923283 2.639860 13 H 2.830426 2.414132 4.195900 3.890955 3.705524 11 12 13 11 H 0.000000 12 H 3.705524 0.000000 13 H 3.998978 1.781618 0.000000 Stoichiometry C4H8O Framework group CS[SG(O),X(C4H8)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090877 -0.488503 1.132198 2 8 0 0.458825 -1.151953 0.000000 3 6 0 -0.090877 -0.488503 -1.132198 4 6 0 -0.090877 1.014486 -0.777143 5 6 0 -0.090877 1.014486 0.777143 6 1 0 -0.957798 1.532022 1.199590 7 1 0 0.807383 1.504828 1.164235 8 1 0 -0.957798 1.532022 -1.199590 9 1 0 0.807383 1.504828 -1.164235 10 1 0 -1.119125 -0.842435 -1.319930 11 1 0 0.524766 -0.742506 -1.999489 12 1 0 -1.119125 -0.842435 1.319930 13 1 0 0.524766 -0.742506 1.999489 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1197283 6.8898493 3.9701863 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 0.5484671660D+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 **** 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 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 **** There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0504943684 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 91 RedAO= T EigKep= 2.19D-03 NBF= 49 42 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 49 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=13201863. 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) = -232.449295782 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13788 -10.22417 -10.22415 -10.18452 -10.18434 Alpha occ. eigenvalues -- -1.02836 -0.77216 -0.72935 -0.59405 -0.58702 Alpha occ. eigenvalues -- -0.49506 -0.47993 -0.44720 -0.41098 -0.39318 Alpha occ. eigenvalues -- -0.35018 -0.34573 -0.32509 -0.31251 -0.24718 Alpha virt. eigenvalues -- 0.08354 0.10371 0.14099 0.14619 0.15297 Alpha virt. eigenvalues -- 0.15967 0.17363 0.19362 0.19715 0.21707 Alpha virt. eigenvalues -- 0.24906 0.28982 0.32381 0.51633 0.54310 Alpha virt. eigenvalues -- 0.54404 0.57915 0.58545 0.58768 0.62968 Alpha virt. eigenvalues -- 0.64402 0.68842 0.70890 0.77353 0.80984 Alpha virt. eigenvalues -- 0.83238 0.85979 0.86484 0.86673 0.90511 Alpha virt. eigenvalues -- 0.92014 0.92936 0.95590 1.02142 1.03427 Alpha virt. eigenvalues -- 1.07093 1.26561 1.33379 1.33413 1.40369 Alpha virt. eigenvalues -- 1.43738 1.62605 1.64699 1.77603 1.81543 Alpha virt. eigenvalues -- 1.85588 1.86012 1.89479 1.94661 1.97368 Alpha virt. eigenvalues -- 2.05926 2.06793 2.11793 2.12037 2.20422 Alpha virt. eigenvalues -- 2.25155 2.29294 2.37570 2.43152 2.47412 Alpha virt. eigenvalues -- 2.54764 2.64744 2.66201 2.69343 2.71121 Alpha virt. eigenvalues -- 2.97625 3.91937 4.16209 4.23106 4.41843 Alpha virt. eigenvalues -- 4.59802 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13788 -10.22417 -10.22415 -10.18452 -10.18434 1 1 C 1S 0.00001 0.70229 0.70214 -0.00182 0.00186 2 2S 0.00022 0.03556 0.03467 -0.00037 0.00047 3 2PX 0.00018 -0.00002 0.00018 -0.00001 -0.00001 4 2PY -0.00018 -0.00015 -0.00019 -0.00011 -0.00003 5 2PZ -0.00026 -0.00047 -0.00048 0.00002 -0.00001 6 3S -0.00173 -0.01510 -0.01058 0.00343 -0.00568 7 3PX -0.00059 0.00109 -0.00027 0.00004 -0.00020 8 3PY 0.00062 -0.00166 -0.00063 0.00147 -0.00186 9 3PZ 0.00063 0.00243 -0.00026 -0.00030 0.00121 10 4XX 0.00006 -0.00609 -0.00629 -0.00011 0.00009 11 4YY 0.00013 -0.00628 -0.00641 -0.00029 0.00031 12 4ZZ 0.00018 -0.00624 -0.00606 -0.00009 0.00016 13 4XY -0.00006 -0.00002 -0.00001 0.00000 0.00001 14 4XZ -0.00011 0.00004 -0.00001 0.00001 0.00003 15 4YZ 0.00012 0.00008 0.00007 0.00003 -0.00007 16 2 O 1S 0.99275 0.00000 -0.00013 -0.00002 0.00000 17 2S 0.02587 0.00000 -0.00012 -0.00013 0.00000 18 2PX -0.00063 0.00000 -0.00002 0.00000 0.00000 19 2PY 0.00070 0.00000 0.00001 -0.00003 0.00000 20 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 21 3S 0.01231 0.00000 0.00256 -0.00007 0.00000 22 3PX -0.00018 0.00000 0.00039 0.00006 0.00000 23 3PY 0.00027 0.00000 -0.00026 0.00000 0.00000 24 3PZ 0.00000 0.00103 0.00000 0.00000 0.00066 25 4XX -0.00811 0.00000 -0.00015 -0.00017 0.00000 26 4YY -0.00812 0.00000 -0.00029 0.00008 0.00000 27 4ZZ -0.00814 0.00000 -0.00066 -0.00009 0.00000 28 4XY 0.00006 0.00000 0.00035 0.00000 0.00000 29 4XZ 0.00000 0.00024 0.00000 0.00000 0.00001 30 4YZ 0.00000 -0.00031 0.00000 0.00000 0.00004 31 3 C 1S 0.00001 -0.70229 0.70214 -0.00182 -0.00186 32 2S 0.00022 -0.03556 0.03467 -0.00037 -0.00047 33 2PX 0.00018 0.00002 0.00018 -0.00001 0.00001 34 2PY -0.00018 0.00015 -0.00019 -0.00011 0.00003 35 2PZ 0.00026 -0.00047 0.00048 -0.00002 -0.00001 36 3S -0.00173 0.01510 -0.01058 0.00343 0.00568 37 3PX -0.00059 -0.00109 -0.00027 0.00004 0.00020 38 3PY 0.00062 0.00166 -0.00063 0.00147 0.00186 39 3PZ -0.00063 0.00243 0.00026 0.00030 0.00121 40 4XX 0.00006 0.00609 -0.00629 -0.00011 -0.00009 41 4YY 0.00013 0.00628 -0.00641 -0.00029 -0.00031 42 4ZZ 0.00018 0.00624 -0.00606 -0.00009 -0.00016 43 4XY -0.00006 0.00002 -0.00001 0.00000 -0.00001 44 4XZ 0.00011 0.00004 0.00001 -0.00001 0.00003 45 4YZ -0.00012 0.00008 -0.00007 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00160 0.00162 0.70208 0.70232 47 2S 0.00010 0.00033 -0.00022 0.03525 0.03594 48 2PX 0.00002 -0.00003 -0.00004 0.00001 0.00002 49 2PY -0.00001 -0.00003 0.00006 -0.00004 -0.00004 50 2PZ -0.00003 -0.00007 -0.00001 0.00001 0.00008 51 3S -0.00008 -0.00635 0.00307 -0.01004 -0.01951 52 3PX -0.00001 0.00051 0.00025 -0.00010 -0.00029 53 3PY 0.00000 0.00270 -0.00123 0.00084 0.00166 54 3PZ 0.00011 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0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03233 0.03994 0.01357 0.00867 0.00234 77 2S -0.00139 0.03940 0.01484 0.00717 0.00232 78 7 H 1S 0.03293 0.04392 0.01291 0.00816 0.00299 79 2S 0.00596 0.04421 0.01295 0.00704 0.00285 80 8 H 1S -0.00205 -0.00094 -0.00013 -0.00199 0.00000 81 2S -0.00944 -0.00347 0.00029 -0.00509 0.00008 82 9 H 1S -0.00173 -0.00085 -0.00046 -0.00226 0.00000 83 2S -0.00714 -0.00289 -0.00087 -0.00687 0.00003 84 10 H 1S -0.00027 -0.00001 -0.00014 0.00013 0.00000 85 2S -0.00292 -0.00010 -0.00066 0.00167 0.00001 86 11 H 1S 0.00010 -0.00002 -0.00001 0.00021 0.00000 87 2S 0.00155 -0.00010 0.00028 0.00186 0.00000 88 12 H 1S -0.00337 -0.00127 -0.00375 -0.00105 0.00000 89 2S -0.01493 -0.00472 -0.01275 -0.00258 0.00022 90 13 H 1S -0.00219 -0.00017 -0.00241 -0.00075 0.00000 91 2S -0.00579 -0.00107 -0.00708 -0.00164 -0.00003 71 72 73 74 75 71 4YY 0.00097 72 4ZZ -0.00010 0.00116 73 4XY 0.00000 0.00000 0.00118 74 4XZ 0.00000 0.00000 0.00000 0.00095 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 76 6 H 1S -0.00056 -0.00069 0.00232 0.00164 0.00057 77 2S -0.00072 -0.00095 0.00052 0.00038 0.00010 78 7 H 1S -0.00059 -0.00082 0.00228 0.00145 0.00045 79 2S -0.00077 -0.00131 0.00052 0.00032 0.00008 80 8 H 1S 0.00000 0.00002 0.00000 0.00004 0.00001 81 2S 0.00012 -0.00016 -0.00001 0.00022 0.00005 82 9 H 1S 0.00000 0.00002 0.00000 0.00005 0.00001 83 2S 0.00012 -0.00009 -0.00002 0.00026 0.00006 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00001 -0.00002 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 88 12 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 89 2S -0.00012 -0.00002 0.00031 0.00000 -0.00002 90 13 H 1S 0.00000 0.00002 0.00002 0.00000 0.00003 91 2S -0.00020 0.00033 0.00011 0.00000 0.00007 76 77 78 79 80 76 6 H 1S 0.21409 77 2S 0.11084 0.15201 78 7 H 1S -0.00050 -0.00745 0.21466 79 2S -0.00732 -0.02012 0.10932 0.14465 80 8 H 1S -0.00002 -0.00116 0.00000 0.00032 0.21409 81 2S -0.00116 -0.00431 0.00034 0.00332 0.11084 82 9 H 1S 0.00000 0.00034 -0.00004 -0.00160 -0.00050 83 2S 0.00032 0.00332 -0.00160 -0.00649 -0.00732 84 10 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00002 85 2S 0.00001 0.00059 0.00000 0.00001 -0.00100 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 -0.00015 0.00028 88 12 H 1S -0.00002 -0.00065 0.00000 0.00041 0.00000 89 2S -0.00100 -0.00140 0.00037 0.00448 0.00001 90 13 H 1S 0.00000 0.00028 -0.00002 -0.00123 0.00000 91 2S 0.00028 0.00228 -0.00105 -0.00557 0.00000 81 82 83 84 85 81 2S 0.15201 82 9 H 1S -0.00745 0.21466 83 2S -0.02012 0.10932 0.14465 84 10 H 1S -0.00065 0.00000 0.00041 0.21946 85 2S -0.00140 0.00037 0.00448 0.12271 0.19292 86 11 H 1S 0.00028 -0.00002 -0.00123 -0.00057 -0.00949 87 2S 0.00228 -0.00105 -0.00557 -0.00840 -0.02938 88 12 H 1S 0.00003 0.00000 0.00000 0.00000 0.00067 89 2S 0.00059 0.00000 0.00001 0.00067 0.00824 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 91 2S -0.00014 0.00000 -0.00015 0.00000 -0.00043 86 87 88 89 90 86 11 H 1S 0.21867 87 2S 0.10970 0.14240 88 12 H 1S 0.00000 0.00000 0.21946 89 2S -0.00002 -0.00043 0.12271 0.19292 90 13 H 1S 0.00000 -0.00001 -0.00057 -0.00949 0.21867 91 2S -0.00001 -0.00023 -0.00840 -0.02938 0.10970 91 91 2S 0.14240 Gross orbital populations: 1 1 1 C 1S 1.99211 2 2S 0.69422 3 2PX 0.72046 4 2PY 0.67726 5 2PZ 0.64463 6 3S 0.52830 7 3PX 0.29137 8 3PY 0.22090 9 3PZ 0.20646 10 4XX 0.00776 11 4YY -0.00260 12 4ZZ 0.00760 13 4XY 0.00823 14 4XZ 0.01543 15 4YZ 0.01380 16 2 O 1S 1.99243 17 2S 0.89963 18 2PX 1.06794 19 2PY 1.04614 20 2PZ 0.79297 21 3S 0.99903 22 3PX 0.64474 23 3PY 0.63435 24 3PZ 0.37891 25 4XX -0.01079 26 4YY -0.00827 27 4ZZ 0.01103 28 4XY 0.00501 29 4XZ 0.00744 30 4YZ 0.00889 31 3 C 1S 1.99211 32 2S 0.69422 33 2PX 0.72046 34 2PY 0.67726 35 2PZ 0.64463 36 3S 0.52830 37 3PX 0.29137 38 3PY 0.22090 39 3PZ 0.20646 40 4XX 0.00776 41 4YY -0.00260 42 4ZZ 0.00760 43 4XY 0.00823 44 4XZ 0.01543 45 4YZ 0.01380 46 4 C 1S 1.99214 47 2S 0.68226 48 2PX 0.72441 49 2PY 0.69872 50 2PZ 0.67920 51 3S 0.59708 52 3PX 0.34242 53 3PY 0.27801 54 3PZ 0.27707 55 4XX 0.00633 56 4YY -0.00098 57 4ZZ -0.00270 58 4XY 0.00898 59 4XZ 0.00723 60 4YZ 0.00632 61 5 C 1S 1.99214 62 2S 0.68226 63 2PX 0.72441 64 2PY 0.69872 65 2PZ 0.67920 66 3S 0.59708 67 3PX 0.34242 68 3PY 0.27801 69 3PZ 0.27707 70 4XX 0.00633 71 4YY -0.00098 72 4ZZ -0.00270 73 4XY 0.00898 74 4XZ 0.00723 75 4YZ 0.00632 76 6 H 1S 0.52992 77 2S 0.32890 78 7 H 1S 0.53086 79 2S 0.31944 80 8 H 1S 0.52992 81 2S 0.32890 82 9 H 1S 0.53086 83 2S 0.31944 84 10 H 1S 0.53655 85 2S 0.34208 86 11 H 1S 0.53592 87 2S 0.31921 88 12 H 1S 0.53655 89 2S 0.34208 90 13 H 1S 0.53592 91 2S 0.31921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836480 0.270534 -0.065285 -0.071690 0.360061 -0.026431 2 O 0.270534 8.185639 0.270534 -0.056544 -0.056544 0.002960 3 C -0.065285 0.270534 4.836480 0.360061 -0.071690 0.004226 4 C -0.071690 -0.056544 0.360061 5.098920 0.379162 -0.030532 5 C 0.360061 -0.056544 -0.071690 0.379162 5.098920 0.358639 6 H -0.026431 0.002960 0.004226 -0.030532 0.358639 0.587772 7 H -0.030622 0.002407 0.002786 -0.031466 0.373127 -0.035392 8 H 0.004226 0.002960 -0.026431 0.358639 -0.030532 -0.006661 9 H 0.002786 0.002407 -0.030622 0.373127 -0.031466 0.003980 10 H -0.003114 -0.043619 0.362262 -0.056277 -0.002558 0.000626 11 H 0.007386 -0.033840 0.379339 -0.028677 0.004325 -0.000148 12 H 0.362262 -0.043619 -0.003114 -0.002558 -0.056277 -0.003065 13 H 0.379339 -0.033840 0.007386 0.004325 -0.028677 0.002838 7 8 9 10 11 12 1 C -0.030622 0.004226 0.002786 -0.003114 0.007386 0.362262 2 O 0.002407 0.002960 0.002407 -0.043619 -0.033840 -0.043619 3 C 0.002786 -0.026431 -0.030622 0.362262 0.379339 -0.003114 4 C -0.031466 0.358639 0.373127 -0.056277 -0.028677 -0.002558 5 C 0.373127 -0.030532 -0.031466 -0.002558 0.004325 -0.056277 6 H -0.035392 -0.006661 0.003980 0.000626 -0.000148 -0.003065 7 H 0.577944 0.003980 -0.009718 0.000008 -0.000155 0.005262 8 H 0.003980 0.587772 -0.035392 -0.003065 0.002838 0.000626 9 H -0.009718 -0.035392 0.577944 0.005262 -0.007869 0.000008 10 H 0.000008 -0.003065 0.005262 0.657803 -0.047835 0.009589 11 H -0.000155 0.002838 -0.007869 -0.047835 0.580469 -0.000455 12 H 0.005262 0.000626 0.000008 0.009589 -0.000455 0.657803 13 H -0.007869 -0.000148 -0.000155 -0.000455 -0.000248 -0.047835 13 1 C 0.379339 2 O -0.033840 3 C 0.007386 4 C 0.004325 5 C -0.028677 6 H 0.002838 7 H -0.007869 8 H -0.000148 9 H -0.000155 10 H -0.000455 11 H -0.000248 12 H -0.047835 13 H 0.580469 Mulliken charges: 1 1 C -0.025932 2 O -0.469434 3 C -0.025932 4 C -0.296491 5 C -0.296491 6 H 0.141187 7 H 0.149708 8 H 0.141187 9 H 0.149708 10 H 0.121374 11 H 0.144870 12 H 0.121374 13 H 0.144870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240313 2 O -0.469434 3 C 0.240313 4 C -0.005596 5 C -0.005596 Electronic spatial extent (au): = 374.7470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7682 Y= 1.3882 Z= 0.0000 Tot= 1.5866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3265 YY= -33.9084 ZZ= -28.8561 XY= 1.1837 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0372 YY= -2.5447 ZZ= 2.5076 XY= 1.1837 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2082 YYY= -0.6662 ZZZ= 0.0000 XYY= -0.7230 XXY= 0.0895 XXZ= 0.0000 XZZ= 2.2667 YZZ= -3.4820 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.7088 YYYY= -212.8175 ZZZZ= -216.4134 XXXY= 9.2027 XXXZ= 0.0000 YYYX= 10.2439 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.6705 XXZZ= -45.3453 YYZZ= -69.0312 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0937 N-N= 1.900504943684D+02 E-N=-9.209747011004D+02 KE= 2.302871994300D+02 Symmetry A' KE= 1.503186624914D+02 Symmetry A" KE= 7.996853693859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137880 29.027815 2 O -10.224165 15.888246 3 O -10.224155 15.885988 4 O -10.184522 15.881686 5 O -10.184341 15.888087 6 O -1.028360 2.384793 7 O -0.772157 1.531710 8 O -0.729346 1.515465 9 O -0.594045 1.491531 10 O -0.587021 1.460351 11 O -0.495063 1.020164 12 O -0.479926 1.187001 13 O -0.447196 1.388150 14 O -0.410980 1.185368 15 O -0.393178 1.375052 16 O -0.350178 1.385341 17 O -0.345726 1.326640 18 O -0.325093 1.142279 19 O -0.312512 2.022313 20 O -0.247184 2.155622 21 V 0.083535 0.920742 22 V 0.103710 0.874732 23 V 0.140991 1.066943 24 V 0.146188 1.152637 25 V 0.152972 1.828672 26 V 0.159674 1.369952 27 V 0.173628 1.145832 28 V 0.193615 1.473214 29 V 0.197154 1.075541 30 V 0.217068 1.654033 31 V 0.249061 1.088192 32 V 0.289824 1.652745 33 V 0.323811 1.993038 34 V 0.516331 1.693911 35 V 0.543097 1.907910 36 V 0.544042 2.112316 37 V 0.579148 1.742873 38 V 0.585449 2.432592 39 V 0.587675 2.027155 40 V 0.629679 2.433748 41 V 0.644017 2.674042 42 V 0.688420 2.343651 43 V 0.708898 2.037136 44 V 0.773526 1.968512 45 V 0.809836 2.337509 46 V 0.832381 2.677894 47 V 0.859791 2.599374 48 V 0.864836 2.696571 49 V 0.866734 2.741083 50 V 0.905113 2.746598 51 V 0.920143 2.529703 52 V 0.929357 2.534742 53 V 0.955898 2.789218 54 V 1.021416 2.498893 55 V 1.034274 2.640826 56 V 1.070926 3.287993 57 V 1.265606 2.346785 58 V 1.333789 2.322277 59 V 1.334131 2.355080 60 V 1.403693 2.866067 61 V 1.437376 2.540252 62 V 1.626048 2.704982 63 V 1.646990 2.803564 64 V 1.776033 3.243297 65 V 1.815427 3.051927 66 V 1.855877 3.021928 67 V 1.860123 3.111321 68 V 1.894786 3.252220 69 V 1.946612 3.286884 70 V 1.973678 3.429004 71 V 2.059261 3.594804 72 V 2.067932 3.424914 73 V 2.117926 3.923269 74 V 2.120367 3.398739 75 V 2.204217 3.476711 76 V 2.251551 3.631690 77 V 2.292941 3.637602 78 V 2.375704 3.861465 79 V 2.431524 3.746606 80 V 2.474125 4.074391 81 V 2.547637 3.995115 82 V 2.647441 4.043669 83 V 2.662013 4.096744 84 V 2.693429 4.329037 85 V 2.711213 4.310290 86 V 2.976249 4.723342 87 V 3.919369 10.715406 88 V 4.162090 10.192785 89 V 4.231059 10.261284 90 V 4.418429 10.315509 91 V 4.598021 10.666529 Total kinetic energy from orbitals= 2.302871994300D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379117/Gau-17549.EIn" output file "/scratch/webmo-13362/379117/Gau-17549.EOu" message file "/scratch/webmo-13362/379117/Gau-17549.EMs" fchk file "/scratch/webmo-13362/379117/Gau-17549.EFC" mat. el file "/scratch/webmo-13362/379117/Gau-17549.EUF" Writing Wrt12E file "/scratch/webmo-13362/379117/Gau-17549.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 4186 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H8O THF NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22412 2 C 1 s Val( 2s) 1.03811 -0.17611 3 C 1 s Ryd( 3s) 0.00137 1.31869 4 C 1 s Ryd( 4s) 0.00006 4.31350 5 C 1 px Val( 2p) 1.15674 -0.07197 6 C 1 px Ryd( 3p) 0.00363 0.79771 7 C 1 py Val( 2p) 0.96587 -0.04525 8 C 1 py Ryd( 3p) 0.00347 0.57967 9 C 1 pz Val( 2p) 0.93484 -0.04693 10 C 1 pz Ryd( 3p) 0.00277 0.70942 11 C 1 dxy Ryd( 3d) 0.00078 1.99319 12 C 1 dxz Ryd( 3d) 0.00183 2.14863 13 C 1 dyz Ryd( 3d) 0.00134 2.09718 14 C 1 dx2y2 Ryd( 3d) 0.00157 2.17291 15 C 1 dz2 Ryd( 3d) 0.00143 2.13780 16 O 2 s Cor( 1s) 2.00000 -19.13784 17 O 2 s Val( 2s) 1.63654 -0.68306 18 O 2 s Ryd( 3s) 0.00082 1.70153 19 O 2 s Ryd( 4s) 0.00004 3.78966 20 O 2 px Val( 2p) 1.80821 -0.27391 21 O 2 px Ryd( 3p) 0.00231 1.11521 22 O 2 py Val( 2p) 1.78655 -0.27662 23 O 2 py Ryd( 3p) 0.00171 1.12099 24 O 2 pz Val( 2p) 1.33070 -0.23181 25 O 2 pz Ryd( 3p) 0.00094 1.41220 26 O 2 dxy Ryd( 3d) 0.00267 2.05304 27 O 2 dxz Ryd( 3d) 0.00125 2.23247 28 O 2 dyz Ryd( 3d) 0.00175 2.33672 29 O 2 dx2y2 Ryd( 3d) 0.00226 1.95225 30 O 2 dz2 Ryd( 3d) 0.00082 2.16333 31 C 3 s Cor( 1s) 1.99999 -10.22412 32 C 3 s Val( 2s) 1.03811 -0.17611 33 C 3 s Ryd( 3s) 0.00137 1.31869 34 C 3 s Ryd( 4s) 0.00006 4.31350 35 C 3 px Val( 2p) 1.15674 -0.07197 36 C 3 px Ryd( 3p) 0.00363 0.79771 37 C 3 py Val( 2p) 0.96587 -0.04525 38 C 3 py Ryd( 3p) 0.00347 0.57967 39 C 3 pz Val( 2p) 0.93484 -0.04693 40 C 3 pz Ryd( 3p) 0.00277 0.70942 41 C 3 dxy Ryd( 3d) 0.00078 1.99319 42 C 3 dxz Ryd( 3d) 0.00183 2.14863 43 C 3 dyz Ryd( 3d) 0.00134 2.09718 44 C 3 dx2y2 Ryd( 3d) 0.00157 2.17291 45 C 3 dz2 Ryd( 3d) 0.00143 2.13780 46 C 4 s Cor( 1s) 1.99999 -10.18439 47 C 4 s Val( 2s) 1.06677 -0.17398 48 C 4 s Ryd( 3s) 0.00043 1.51753 49 C 4 s Ryd( 4s) 0.00003 4.21582 50 C 4 px Val( 2p) 1.24954 -0.07798 51 C 4 px Ryd( 3p) 0.00358 0.87462 52 C 4 py Val( 2p) 1.10688 -0.06000 53 C 4 py Ryd( 3p) 0.00139 0.61041 54 C 4 pz Val( 2p) 1.06499 -0.05520 55 C 4 pz Ryd( 3p) 0.00106 0.60683 56 C 4 dxy Ryd( 3d) 0.00097 2.06823 57 C 4 dxz Ryd( 3d) 0.00076 1.98946 58 C 4 dyz Ryd( 3d) 0.00056 1.97260 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.13266 60 C 4 dz2 Ryd( 3d) 0.00084 2.23400 61 C 5 s Cor( 1s) 1.99999 -10.18439 62 C 5 s Val( 2s) 1.06677 -0.17398 63 C 5 s Ryd( 3s) 0.00043 1.51753 64 C 5 s Ryd( 4s) 0.00003 4.21582 65 C 5 px Val( 2p) 1.24954 -0.07798 66 C 5 px Ryd( 3p) 0.00358 0.87462 67 C 5 py Val( 2p) 1.10688 -0.06000 68 C 5 py Ryd( 3p) 0.00139 0.61041 69 C 5 pz Val( 2p) 1.06499 -0.05520 70 C 5 pz Ryd( 3p) 0.00106 0.60683 71 C 5 dxy Ryd( 3d) 0.00097 2.06823 72 C 5 dxz Ryd( 3d) 0.00076 1.98946 73 C 5 dyz Ryd( 3d) 0.00056 1.97260 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.13266 75 C 5 dz2 Ryd( 3d) 0.00084 2.23400 76 H 6 s Val( 1s) 0.75959 0.10727 77 H 6 s Ryd( 2s) 0.00120 0.63900 78 H 7 s Val( 1s) 0.75910 0.11118 79 H 7 s Ryd( 2s) 0.00123 0.64723 80 H 8 s Val( 1s) 0.75959 0.10727 81 H 8 s Ryd( 2s) 0.00120 0.63900 82 H 9 s Val( 1s) 0.75910 0.11118 83 H 9 s Ryd( 2s) 0.00123 0.64723 84 H 10 s Val( 1s) 0.80332 0.08513 85 H 10 s Ryd( 2s) 0.00264 0.65446 86 H 11 s Val( 1s) 0.77140 0.10987 87 H 11 s Ryd( 2s) 0.00085 0.61480 88 H 12 s Val( 1s) 0.80332 0.08513 89 H 12 s Ryd( 2s) 0.00264 0.65446 90 H 13 s Val( 1s) 0.77140 0.10987 91 H 13 s Ryd( 2s) 0.00085 0.61480 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.11378 1.99999 4.09556 0.01823 6.11378 O 2 -0.57657 2.00000 6.56200 0.01457 8.57657 C 3 -0.11378 1.99999 4.09556 0.01823 6.11378 C 4 -0.49860 1.99999 4.48818 0.01043 6.49860 C 5 -0.49860 1.99999 4.48818 0.01043 6.49860 H 6 0.23921 0.00000 0.75959 0.00120 0.76079 H 7 0.23967 0.00000 0.75910 0.00123 0.76033 H 8 0.23921 0.00000 0.75959 0.00120 0.76079 H 9 0.23967 0.00000 0.75910 0.00123 0.76033 H 10 0.19405 0.00000 0.80332 0.00264 0.80595 H 11 0.22775 0.00000 0.77140 0.00085 0.77225 H 12 0.19405 0.00000 0.80332 0.00264 0.80595 H 13 0.22775 0.00000 0.77140 0.00085 0.77225 ==================================================================== * Total * 0.00000 9.99998 29.91629 0.08373 40.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 29.91629 ( 99.7210% of 30) Natural Minimal Basis 39.91627 ( 99.7907% of 40) Natural Rydberg Basis 0.08373 ( 0.2093% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.64)2p( 4.93)3d( 0.01) C 3 [core]2s( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.07)2p( 3.42)3p( 0.01) C 5 [core]2s( 1.07)2p( 3.42)3p( 0.01) H 6 1s( 0.76) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.80) H 11 1s( 0.77) H 12 1s( 0.80) H 13 1s( 0.77) 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 39.73136 0.26864 5 13 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 29.73138 ( 99.105% of 30) ================== ============================= Total Lewis 39.73136 ( 99.328% of 40) ----------------------------------------------------- Valence non-Lewis 0.22105 ( 0.553% of 40) Rydberg non-Lewis 0.04759 ( 0.119% of 40) ================== ============================= Total non-Lewis 0.26864 ( 0.672% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 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. (1.99999) CR ( 1) C 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.97053) LP ( 1) O 2 s( 46.22%)p 1.16( 53.70%)d 0.00( 0.07%) 0.0000 0.6798 0.0069 -0.0018 0.4848 -0.0020 -0.5495 0.0025 0.0000 0.0000 0.0216 0.0000 0.0000 0.0029 0.0165 7. (1.91618) LP ( 2) O 2 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.11%) 0.0000 0.0067 0.0056 -0.0001 0.7452 -0.0048 0.6659 -0.0050 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0329 -0.0010 8. (1.99068) BD ( 1) C 1- O 2 ( 32.86%) 0.5732* C 1 s( 19.99%)p 3.99( 79.80%)d 0.01( 0.21%) 0.0000 0.4462 -0.0273 0.0002 0.3340 0.0335 -0.4264 -0.0463 -0.7080 -0.0101 -0.0134 -0.0240 0.0284 -0.0037 0.0232 ( 67.14%) 0.8194* O 2 s( 26.87%)p 2.72( 72.96%)d 0.01( 0.17%) 0.0000 0.5183 -0.0076 0.0018 -0.3225 0.0059 0.3557 -0.0102 0.7061 0.0168 -0.0246 -0.0210 0.0251 -0.0039 0.0050 9. (1.99157) BD ( 1) C 1- C 5 ( 49.16%) 0.7012* C 1 s( 28.42%)p 2.52( 71.52%)d 0.00( 0.06%) 0.0000 0.5331 0.0011 -0.0028 0.0053 0.0043 0.8295 0.0091 -0.1627 0.0244 0.0006 0.0011 -0.0115 -0.0199 -0.0100 ( 50.84%) 0.7130* C 5 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0000 0.5076 -0.0057 -0.0018 -0.0071 -0.0014 -0.8248 -0.0019 0.2470 0.0193 0.0001 0.0001 -0.0071 -0.0206 -0.0099 10. (1.99090) BD ( 1) C 1- H 12 ( 60.56%) 0.7782* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 0.5045 0.0151 0.0012 -0.8012 0.0153 -0.2961 -0.0118 0.1181 0.0168 0.0153 -0.0065 -0.0041 0.0220 -0.0149 ( 39.44%) 0.6280* H 12 s(100.00%) 1.0000 0.0071 11. (1.98653) BD ( 1) C 1- H 13 ( 61.60%) 0.7848* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 0.5109 -0.0027 0.0014 0.4936 -0.0118 -0.1985 -0.0090 0.6741 -0.0179 -0.0059 0.0249 -0.0107 0.0072 0.0113 ( 38.40%) 0.6197* H 13 s(100.00%) 1.0000 0.0021 12. (1.99068) BD ( 1) O 2- C 3 ( 67.14%) 0.8194* O 2 s( 26.87%)p 2.72( 72.96%)d 0.01( 0.17%) 0.0000 0.5183 -0.0076 0.0018 -0.3225 0.0059 0.3557 -0.0102 -0.7061 -0.0168 -0.0246 0.0210 -0.0251 -0.0039 0.0050 ( 32.86%) 0.5732* C 3 s( 19.99%)p 3.99( 79.80%)d 0.01( 0.21%) 0.0000 0.4462 -0.0273 0.0002 0.3340 0.0335 -0.4264 -0.0463 0.7080 0.0101 -0.0134 0.0240 -0.0284 -0.0037 0.0232 13. (1.99157) BD ( 1) C 3- C 4 ( 49.16%) 0.7012* C 3 s( 28.42%)p 2.52( 71.52%)d 0.00( 0.06%) 0.0000 0.5331 0.0011 -0.0028 0.0053 0.0043 0.8295 0.0091 0.1627 -0.0244 0.0006 -0.0011 0.0115 -0.0199 -0.0100 ( 50.84%) 0.7130* C 4 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0000 0.5076 -0.0057 -0.0018 -0.0071 -0.0014 -0.8248 -0.0019 -0.2470 -0.0193 0.0001 -0.0001 0.0071 -0.0206 -0.0099 14. (1.99090) BD ( 1) C 3- H 10 ( 60.56%) 0.7782* C 3 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 0.5045 0.0151 0.0012 -0.8012 0.0153 -0.2961 -0.0118 -0.1181 -0.0168 0.0153 0.0065 0.0041 0.0220 -0.0149 ( 39.44%) 0.6280* H 10 s(100.00%) 1.0000 0.0071 15. (1.98653) BD ( 1) C 3- H 11 ( 61.60%) 0.7848* C 3 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 0.5109 -0.0027 0.0014 0.4936 -0.0118 -0.1985 -0.0090 -0.6741 0.0179 -0.0059 -0.0249 0.0107 0.0072 0.0113 ( 38.40%) 0.6197* H 11 s(100.00%) 1.0000 0.0021 16. (1.97967) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 25.83%)p 2.87( 74.12%)d 0.00( 0.05%) 0.0000 0.5082 -0.0056 -0.0024 -0.0133 0.0000 0.0553 0.0208 0.8588 0.0044 -0.0001 -0.0008 -0.0031 -0.0016 0.0222 ( 50.00%) 0.7071* C 5 s( 25.83%)p 2.87( 74.12%)d 0.00( 0.05%) 0.0000 0.5082 -0.0056 -0.0024 -0.0133 0.0000 0.0553 0.0208 -0.8588 -0.0044 -0.0001 0.0008 0.0031 -0.0016 0.0222 17. (1.98594) BD ( 1) C 4- H 8 ( 62.04%) 0.7877* C 4 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 0.4932 0.0032 0.0016 -0.6937 0.0148 0.4078 0.0071 -0.3288 -0.0045 -0.0177 0.0155 -0.0087 0.0113 -0.0080 ( 37.96%) 0.6161* H 8 s(100.00%) 1.0000 0.0013 18. (1.98689) BD ( 1) C 4- H 9 ( 62.11%) 0.7881* C 4 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4902 0.0052 0.0018 0.7191 -0.0158 0.3863 0.0077 -0.3037 -0.0058 0.0175 -0.0141 -0.0075 0.0131 -0.0095 ( 37.89%) 0.6156* H 9 s(100.00%) 1.0000 0.0015 19. (1.98594) BD ( 1) C 5- H 6 ( 62.04%) 0.7877* C 5 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 0.4932 0.0032 0.0016 -0.6937 0.0148 0.4078 0.0071 0.3288 0.0045 -0.0177 -0.0155 0.0087 0.0113 -0.0080 ( 37.96%) 0.6161* H 6 s(100.00%) 1.0000 0.0013 20. (1.98689) BD ( 1) C 5- H 7 ( 62.11%) 0.7881* C 5 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4902 0.0052 0.0018 0.7191 -0.0158 0.3863 0.0077 0.3037 0.0058 0.0175 0.0141 0.0075 0.0131 -0.0095 ( 37.89%) 0.6156* H 7 s(100.00%) 1.0000 0.0015 ---------------- non-Lewis ---------------------------------------------------- 21. (0.01802) BD*( 1) C 1- O 2 ( 67.14%) 0.8194* C 1 s( 19.99%)p 3.99( 79.80%)d 0.01( 0.21%) 0.0000 0.4462 -0.0273 0.0002 0.3340 0.0335 -0.4264 -0.0463 -0.7080 -0.0101 -0.0134 -0.0240 0.0284 -0.0037 0.0232 ( 32.86%) -0.5732* O 2 s( 26.87%)p 2.72( 72.96%)d 0.01( 0.17%) 0.0000 0.5183 -0.0076 0.0018 -0.3225 0.0059 0.3557 -0.0102 0.7061 0.0168 -0.0246 -0.0210 0.0251 -0.0039 0.0050 22. (0.02483) BD*( 1) C 1- C 5 ( 50.84%) 0.7130* C 1 s( 28.42%)p 2.52( 71.52%)d 0.00( 0.06%) 0.0000 0.5331 0.0011 -0.0028 0.0053 0.0043 0.8295 0.0091 -0.1627 0.0244 0.0006 0.0011 -0.0115 -0.0199 -0.0100 ( 49.16%) -0.7012* C 5 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0000 0.5076 -0.0057 -0.0018 -0.0071 -0.0014 -0.8248 -0.0019 0.2470 0.0193 0.0001 0.0001 -0.0071 -0.0206 -0.0099 23. (0.02976) BD*( 1) C 1- H 12 ( 39.44%) 0.6280* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 -0.5045 -0.0151 -0.0012 0.8012 -0.0153 0.2961 0.0118 -0.1181 -0.0168 -0.0153 0.0065 0.0041 -0.0220 0.0149 ( 60.56%) -0.7782* H 12 s(100.00%) -1.0000 -0.0071 24. (0.01377) BD*( 1) C 1- H 13 ( 38.40%) 0.6197* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 -0.5109 0.0027 -0.0014 -0.4936 0.0118 0.1985 0.0090 -0.6741 0.0179 0.0059 -0.0249 0.0107 -0.0072 -0.0113 ( 61.60%) -0.7848* H 13 s(100.00%) -1.0000 -0.0021 25. (0.01802) BD*( 1) O 2- C 3 ( 32.86%) 0.5732* O 2 s( 26.87%)p 2.72( 72.96%)d 0.01( 0.17%) 0.0000 -0.5183 0.0076 -0.0018 0.3225 -0.0059 -0.3557 0.0102 0.7061 0.0168 0.0246 -0.0210 0.0251 0.0039 -0.0050 ( 67.14%) -0.8194* C 3 s( 19.99%)p 3.99( 79.80%)d 0.01( 0.21%) 0.0000 -0.4462 0.0273 -0.0002 -0.3340 -0.0335 0.4264 0.0463 -0.7080 -0.0101 0.0134 -0.0240 0.0284 0.0037 -0.0232 26. (0.02483) BD*( 1) C 3- C 4 ( 50.84%) 0.7130* C 3 s( 28.42%)p 2.52( 71.52%)d 0.00( 0.06%) 0.0000 0.5331 0.0011 -0.0028 0.0053 0.0043 0.8295 0.0091 0.1627 -0.0244 0.0006 -0.0011 0.0115 -0.0199 -0.0100 ( 49.16%) -0.7012* C 4 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0000 0.5076 -0.0057 -0.0018 -0.0071 -0.0014 -0.8248 -0.0019 -0.2470 -0.0193 0.0001 -0.0001 0.0071 -0.0206 -0.0099 27. (0.02976) BD*( 1) C 3- H 10 ( 39.44%) 0.6280* C 3 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 -0.5045 -0.0151 -0.0012 0.8012 -0.0153 0.2961 0.0118 0.1181 0.0168 -0.0153 -0.0065 -0.0041 -0.0220 0.0149 ( 60.56%) -0.7782* H 10 s(100.00%) -1.0000 -0.0071 28. (0.01377) BD*( 1) C 3- H 11 ( 38.40%) 0.6197* C 3 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 -0.5109 0.0027 -0.0014 -0.4936 0.0118 0.1985 0.0090 0.6741 -0.0179 0.0059 0.0249 -0.0107 -0.0072 -0.0113 ( 61.60%) -0.7848* H 11 s(100.00%) -1.0000 -0.0021 29. (0.00987) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 25.83%)p 2.87( 74.12%)d 0.00( 0.05%) 0.0000 0.5082 -0.0056 -0.0024 -0.0133 0.0000 0.0553 0.0208 0.8588 0.0044 -0.0001 -0.0008 -0.0031 -0.0016 0.0222 ( 50.00%) -0.7071* C 5 s( 25.83%)p 2.87( 74.12%)d 0.00( 0.05%) 0.0000 0.5082 -0.0056 -0.0024 -0.0133 0.0000 0.0553 0.0208 -0.8588 -0.0044 -0.0001 0.0008 0.0031 -0.0016 0.0222 30. (0.00925) BD*( 1) C 4- H 8 ( 37.96%) 0.6161* C 4 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 -0.4932 -0.0032 -0.0016 0.6937 -0.0148 -0.4078 -0.0071 0.3288 0.0045 0.0177 -0.0155 0.0087 -0.0113 0.0080 ( 62.04%) -0.7877* H 8 s(100.00%) -1.0000 -0.0013 31. (0.00996) BD*( 1) C 4- H 9 ( 37.89%) 0.6156* C 4 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4902 -0.0052 -0.0018 -0.7191 0.0158 -0.3863 -0.0077 0.3037 0.0058 -0.0175 0.0141 0.0075 -0.0131 0.0095 ( 62.11%) -0.7881* H 9 s(100.00%) -1.0000 -0.0015 32. (0.00925) BD*( 1) C 5- H 6 ( 37.96%) 0.6161* C 5 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 -0.4932 -0.0032 -0.0016 0.6937 -0.0148 -0.4078 -0.0071 -0.3288 -0.0045 0.0177 0.0155 -0.0087 -0.0113 0.0080 ( 62.04%) -0.7877* H 6 s(100.00%) -1.0000 -0.0013 33. (0.00996) BD*( 1) C 5- H 7 ( 37.89%) 0.6156* C 5 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4902 -0.0052 -0.0018 -0.7191 0.0158 -0.3863 -0.0077 -0.3037 -0.0058 -0.0175 -0.0141 -0.0075 -0.0131 0.0095 ( 62.11%) -0.7881* H 7 s(100.00%) -1.0000 -0.0015 34. (0.00338) RY ( 1) C 1 s( 4.21%)p20.14( 84.86%)d 2.59( 10.93%) 0.0000 0.0272 0.1920 0.0672 0.0139 -0.5536 -0.0428 0.6508 -0.0322 0.3398 -0.1507 0.0852 0.1217 -0.1642 -0.1938 35. (0.00289) RY ( 2) C 1 s( 7.54%)p 9.55( 71.98%)d 2.72( 20.48%) 0.0000 -0.0127 0.2739 -0.0145 0.0363 0.6048 -0.0102 0.0282 0.0254 0.5926 0.0446 -0.2290 0.1718 -0.0103 -0.3475 36. (0.00160) RY ( 3) C 1 s( 6.94%)p 1.59( 11.06%)d11.81( 81.99%) 0.0000 0.0014 0.2619 0.0289 0.0196 -0.3019 0.0087 -0.1366 -0.0082 0.0180 -0.1644 -0.5743 -0.3233 0.5868 -0.1192 37. (0.00097) RY ( 4) C 1 s( 3.57%)p15.04( 53.66%)d11.98( 42.77%) 0.0000 0.0115 0.1885 -0.0044 0.0160 0.3401 -0.0170 0.6003 -0.0281 -0.2434 0.3581 0.0642 -0.5096 0.1446 0.1214 38. (0.00030) RY ( 5) C 1 s( 34.03%)p 0.41( 13.79%)d 1.53( 52.18%) 0.0000 -0.0030 0.5745 -0.1012 0.0064 -0.1643 0.0053 -0.2122 -0.0095 0.2563 0.3357 0.1862 0.1553 0.0871 0.5855 39. (0.00024) RY ( 6) C 1 s( 37.84%)p 0.26( 9.86%)d 1.38( 52.29%) 0.0000 -0.0004 0.5543 -0.2668 -0.0037 0.0602 -0.0108 -0.1947 -0.0153 -0.2382 -0.4490 0.2379 -0.3049 -0.3479 -0.2252 40. (0.00009) RY ( 7) C 1 s( 4.71%)p 4.82( 22.69%)d15.42( 72.60%) 41. (0.00005) RY ( 8) C 1 s( 7.39%)p 3.13( 23.14%)d 9.41( 69.47%) 42. (0.00001) RY ( 9) C 1 s( 91.15%)p 0.04( 3.31%)d 0.06( 5.54%) 43. (0.00000) RY (10) C 1 s( 2.63%)p 2.32( 6.10%)d34.66( 91.27%) 44. (0.00265) RY ( 1) O 2 s( 2.09%)p45.11( 94.35%)d 1.70( 3.56%) 0.0000 0.0028 0.1431 0.0209 -0.0048 -0.8765 0.0025 -0.4187 0.0000 0.0000 0.0387 0.0000 0.0000 0.1688 -0.0748 45. (0.00158) RY ( 2) O 2 s( 20.58%)p 3.16( 65.12%)d 0.69( 14.30%) 0.0000 0.0137 0.4472 0.0753 -0.0092 -0.2867 0.0038 0.7542 0.0000 0.0000 -0.0995 0.0000 0.0000 -0.1344 -0.3392 46. (0.00025) RY ( 3) O 2 s( 0.00%)p 1.00( 65.94%)d 0.52( 34.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.8120 0.0000 0.4913 -0.3151 0.0000 0.0000 47. (0.00024) RY ( 4) O 2 s( 75.75%)p 0.22( 16.43%)d 0.10( 7.82%) 0.0000 -0.0041 0.8702 -0.0172 -0.0038 0.2944 0.0069 -0.2785 0.0000 0.0000 -0.0100 0.0000 0.0000 0.1938 0.2012 48. (0.00009) RY ( 5) O 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 49. (0.00004) RY ( 6) O 2 s( 20.50%)p 0.59( 12.18%)d 3.28( 67.32%) 50. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 34.04%)d 1.94( 65.96%) 51. (0.00000) RY ( 8) O 2 s( 8.49%)p 0.38( 3.25%)d10.39( 88.25%) 52. (0.00000) RY ( 9) O 2 s( 25.94%)p 0.11( 2.82%)d 2.75( 71.23%) 53. (0.00000) RY (10) O 2 s( 46.67%)p 0.13( 6.13%)d 1.01( 47.21%) 54. (0.00338) RY ( 1) C 3 s( 4.21%)p20.14( 84.86%)d 2.59( 10.93%) 0.0000 0.0272 0.1920 0.0672 0.0139 -0.5536 -0.0428 0.6508 0.0322 -0.3398 -0.1507 -0.0852 -0.1217 -0.1642 -0.1938 55. (0.00289) RY ( 2) C 3 s( 7.54%)p 9.55( 71.98%)d 2.72( 20.48%) 0.0000 -0.0127 0.2739 -0.0145 0.0363 0.6048 -0.0102 0.0282 -0.0254 -0.5926 0.0446 0.2290 -0.1718 -0.0103 -0.3475 56. (0.00160) RY ( 3) C 3 s( 6.94%)p 1.59( 11.06%)d11.81( 81.99%) 0.0000 0.0014 0.2619 0.0289 0.0196 -0.3019 0.0087 -0.1366 0.0082 -0.0180 -0.1644 0.5743 0.3233 0.5868 -0.1192 57. (0.00097) RY ( 4) C 3 s( 3.57%)p15.04( 53.66%)d11.98( 42.77%) 0.0000 0.0115 0.1885 -0.0044 0.0160 0.3401 -0.0170 0.6003 0.0281 0.2434 0.3581 -0.0642 0.5096 0.1446 0.1214 58. (0.00030) RY ( 5) C 3 s( 34.03%)p 0.41( 13.79%)d 1.53( 52.18%) 0.0000 -0.0030 0.5745 -0.1012 0.0064 -0.1643 0.0053 -0.2122 0.0095 -0.2563 0.3357 -0.1862 -0.1553 0.0871 0.5855 59. (0.00024) RY ( 6) C 3 s( 37.84%)p 0.26( 9.86%)d 1.38( 52.29%) 0.0000 -0.0004 0.5543 -0.2668 -0.0037 0.0602 -0.0108 -0.1947 0.0153 0.2382 -0.4490 -0.2379 0.3049 -0.3479 -0.2252 60. (0.00009) RY ( 7) C 3 s( 4.71%)p 4.82( 22.69%)d15.42( 72.60%) 61. (0.00005) RY ( 8) C 3 s( 7.39%)p 3.13( 23.14%)d 9.41( 69.47%) 62. (0.00001) RY ( 9) C 3 s( 91.15%)p 0.04( 3.31%)d 0.06( 5.54%) 63. (0.00000) RY (10) C 3 s( 2.63%)p 2.32( 6.10%)d34.66( 91.27%) 64. (0.00339) RY ( 1) C 4 s( 0.31%)p99.99( 93.91%)d18.69( 5.78%) 0.0000 -0.0036 0.0551 0.0064 -0.0287 -0.9604 -0.0001 0.1156 0.0005 -0.0493 0.1835 -0.1466 0.0090 0.0289 -0.0421 65. (0.00130) RY ( 2) C 4 s( 1.19%)p65.25( 77.95%)d17.46( 20.86%) 0.0000 0.0159 0.1016 -0.0369 -0.0035 -0.0929 -0.0052 -0.7121 0.0048 0.5135 0.0243 -0.0869 -0.4461 -0.0329 -0.0181 66. (0.00056) RY ( 3) C 4 s( 31.75%)p 1.87( 59.35%)d 0.28( 8.90%) 0.0000 0.0042 0.5624 -0.0336 -0.0013 0.0627 -0.0120 0.3927 -0.0111 0.6596 0.1477 0.0707 0.2451 -0.0269 0.0376 67. (0.00025) RY ( 4) C 4 s( 1.05%)p 2.30( 2.41%)d92.21( 96.54%) 0.0000 -0.0042 0.1021 0.0054 0.0039 -0.0065 -0.0047 0.0013 0.0099 -0.1546 0.4670 0.7822 -0.2805 0.0896 -0.2210 68. (0.00019) RY ( 5) C 4 s( 61.48%)p 0.47( 28.74%)d 0.16( 9.78%) 0.0000 0.0003 0.7613 -0.1877 0.0056 -0.0262 0.0055 -0.2675 0.0132 -0.4636 -0.2925 0.0187 0.0744 -0.0793 -0.0072 69. (0.00012) RY ( 6) C 4 s( 0.06%)p99.99( 12.38%)d99.99( 87.55%) 0.0000 0.0076 0.0232 -0.0060 -0.0143 0.0754 0.0040 -0.3194 -0.0106 -0.1256 0.5853 -0.0865 0.3697 0.1338 0.6091 70. (0.00005) RY ( 7) C 4 s( 3.25%)p 2.95( 9.56%)d26.87( 87.20%) 71. (0.00001) RY ( 8) C 4 s( 10.38%)p 1.22( 12.71%)d 7.41( 76.91%) 72. (0.00001) RY ( 9) C 4 s( 42.39%)p 0.06( 2.40%)d 1.30( 55.21%) 73. (0.00000) RY (10) C 4 s( 48.18%)p 0.02( 0.83%)d 1.06( 50.99%) 74. (0.00339) RY ( 1) C 5 s( 0.31%)p99.99( 93.91%)d18.69( 5.78%) 0.0000 -0.0036 0.0551 0.0064 -0.0287 -0.9604 -0.0001 0.1156 -0.0005 0.0493 0.1835 0.1466 -0.0090 0.0289 -0.0421 75. (0.00130) RY ( 2) C 5 s( 1.19%)p65.25( 77.95%)d17.46( 20.86%) 0.0000 0.0159 0.1016 -0.0369 -0.0035 -0.0929 -0.0052 -0.7121 -0.0048 -0.5135 0.0243 0.0869 0.4461 -0.0329 -0.0181 76. (0.00056) RY ( 3) C 5 s( 31.75%)p 1.87( 59.35%)d 0.28( 8.90%) 0.0000 0.0042 0.5624 -0.0336 -0.0013 0.0627 -0.0120 0.3927 0.0111 -0.6596 0.1477 -0.0707 -0.2451 -0.0269 0.0376 77. (0.00025) RY ( 4) C 5 s( 1.05%)p 2.30( 2.41%)d92.21( 96.54%) 0.0000 -0.0042 0.1021 0.0054 0.0039 -0.0065 -0.0047 0.0013 -0.0099 0.1546 0.4670 -0.7822 0.2805 0.0896 -0.2210 78. (0.00019) RY ( 5) C 5 s( 61.48%)p 0.47( 28.74%)d 0.16( 9.78%) 0.0000 0.0003 0.7613 -0.1877 0.0056 -0.0262 0.0055 -0.2675 -0.0132 0.4636 -0.2925 -0.0187 -0.0744 -0.0793 -0.0072 79. (0.00012) RY ( 6) C 5 s( 0.06%)p99.99( 12.38%)d99.99( 87.55%) 0.0000 0.0076 0.0232 -0.0060 -0.0143 0.0754 0.0040 -0.3194 0.0106 0.1256 0.5853 0.0865 -0.3697 0.1338 0.6091 80. (0.00005) RY ( 7) C 5 s( 3.25%)p 2.95( 9.56%)d26.87( 87.20%) 81. (0.00001) RY ( 8) C 5 s( 10.38%)p 1.22( 12.71%)d 7.41( 76.91%) 82. (0.00001) RY ( 9) C 5 s( 42.39%)p 0.06( 2.40%)d 1.30( 55.21%) 83. (0.00000) RY (10) C 5 s( 48.18%)p 0.02( 0.83%)d 1.06( 50.99%) 84. (0.00120) RY ( 1) H 6 s(100.00%) -0.0013 1.0000 85. (0.00124) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 86. (0.00120) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 87. (0.00124) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 88. (0.00268) RY ( 1) H 10 s(100.00%) -0.0071 1.0000 89. (0.00086) RY ( 1) H 11 s(100.00%) -0.0021 1.0000 90. (0.00268) RY ( 1) H 12 s(100.00%) -0.0071 1.0000 91. (0.00086) RY ( 1) H 13 s(100.00%) -0.0021 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 =============================================================================== 6. LP ( 1) O 2 -- -- 90.0 311.5 -- -- -- -- 7. LP ( 2) O 2 -- -- 90.0 42.3 -- -- -- -- 8. BD ( 1) C 1- O 2 142.7 309.6 -- -- -- 34.2 132.2 3.4 9. BD ( 1) C 1- C 5 103.3 90.0 100.4 89.8 2.9 73.5 269.5 3.2 10. BD ( 1) C 1- H 12 80.2 199.0 81.6 200.1 1.7 -- -- -- 12. BD ( 1) O 2- C 3 142.7 129.6 145.8 132.2 3.4 -- -- -- 13. BD ( 1) C 3- C 4 76.7 90.0 79.6 89.8 2.9 106.5 269.5 3.2 14. BD ( 1) C 3- H 10 99.8 199.0 98.4 200.1 1.7 -- -- -- 16. BD ( 1) C 4- C 5 0.0 0.0 3.6 101.6 3.6 176.4 101.6 3.6 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 6. LP ( 1) O 2 22. BD*( 1) C 1- C 5 1.71 0.85 0.034 6. LP ( 1) O 2 24. BD*( 1) C 1- H 13 1.32 0.96 0.032 6. LP ( 1) O 2 26. BD*( 1) C 3- C 4 1.71 0.85 0.034 6. LP ( 1) O 2 28. BD*( 1) C 3- H 11 1.32 0.96 0.032 6. LP ( 1) O 2 34. RY ( 1) C 1 1.81 1.26 0.043 6. LP ( 1) O 2 54. RY ( 1) C 3 1.81 1.26 0.043 7. LP ( 2) O 2 22. BD*( 1) C 1- C 5 3.62 0.64 0.043 7. LP ( 2) O 2 23. BD*( 1) C 1- H 12 7.55 0.72 0.066 7. LP ( 2) O 2 24. BD*( 1) C 1- H 13 0.59 0.75 0.019 7. LP ( 2) O 2 26. BD*( 1) C 3- C 4 3.62 0.64 0.043 7. LP ( 2) O 2 27. BD*( 1) C 3- H 10 7.55 0.72 0.066 7. LP ( 2) O 2 28. BD*( 1) C 3- H 11 0.59 0.75 0.019 7. LP ( 2) O 2 36. RY ( 3) C 1 1.20 2.08 0.045 7. LP ( 2) O 2 56. RY ( 3) C 3 1.20 2.08 0.045 8. BD ( 1) C 1- O 2 28. BD*( 1) C 3- H 11 1.55 1.16 0.038 8. BD ( 1) C 1- O 2 32. BD*( 1) C 5- H 6 0.94 1.15 0.029 8. BD ( 1) C 1- O 2 54. RY ( 1) C 3 0.53 1.47 0.025 8. BD ( 1) C 1- O 2 55. RY ( 2) C 3 0.75 1.97 0.034 9. BD ( 1) C 1- C 5 26. BD*( 1) C 3- C 4 0.66 0.89 0.022 9. BD ( 1) C 1- C 5 30. BD*( 1) C 4- H 8 0.67 0.98 0.023 9. BD ( 1) C 1- C 5 31. BD*( 1) C 4- H 9 0.68 0.98 0.023 10. BD ( 1) C 1- H 12 33. BD*( 1) C 5- H 7 1.78 0.94 0.037 10. BD ( 1) C 1- H 12 44. RY ( 1) O 2 0.68 1.57 0.029 10. BD ( 1) C 1- H 12 74. RY ( 1) C 5 0.90 1.49 0.033 11. BD ( 1) C 1- H 13 25. BD*( 1) O 2- C 3 2.13 0.80 0.037 11. BD ( 1) C 1- H 13 29. BD*( 1) C 4- C 5 1.27 0.85 0.029 12. BD ( 1) O 2- C 3 24. BD*( 1) C 1- H 13 1.55 1.16 0.038 12. BD ( 1) O 2- C 3 30. BD*( 1) C 4- H 8 0.94 1.15 0.029 12. BD ( 1) O 2- C 3 34. RY ( 1) C 1 0.53 1.47 0.025 12. BD ( 1) O 2- C 3 35. RY ( 2) C 1 0.75 1.97 0.034 13. BD ( 1) C 3- C 4 22. BD*( 1) C 1- C 5 0.66 0.89 0.022 13. BD ( 1) C 3- C 4 32. BD*( 1) C 5- H 6 0.67 0.98 0.023 13. BD ( 1) C 3- C 4 33. BD*( 1) C 5- H 7 0.68 0.98 0.023 14. BD ( 1) C 3- H 10 31. BD*( 1) C 4- H 9 1.78 0.94 0.037 14. BD ( 1) C 3- H 10 44. RY ( 1) O 2 0.68 1.57 0.029 14. BD ( 1) C 3- H 10 64. RY ( 1) C 4 0.90 1.49 0.033 15. BD ( 1) C 3- H 11 21. BD*( 1) C 1- O 2 2.13 0.80 0.037 15. BD ( 1) C 3- H 11 29. BD*( 1) C 4- C 5 1.27 0.85 0.029 16. BD ( 1) C 4- C 5 21. BD*( 1) C 1- O 2 1.80 0.81 0.034 16. BD ( 1) C 4- C 5 24. BD*( 1) C 1- H 13 1.30 0.97 0.032 16. BD ( 1) C 4- C 5 25. BD*( 1) O 2- C 3 1.80 0.81 0.034 16. BD ( 1) C 4- C 5 28. BD*( 1) C 3- H 11 1.30 0.97 0.032 17. BD ( 1) C 4- H 8 22. BD*( 1) C 1- C 5 0.51 0.84 0.019 17. BD ( 1) C 4- H 8 25. BD*( 1) O 2- C 3 1.88 0.78 0.034 17. BD ( 1) C 4- H 8 33. BD*( 1) C 5- H 7 0.62 0.93 0.022 17. BD ( 1) C 4- H 8 74. RY ( 1) C 5 0.74 1.49 0.030 18. BD ( 1) C 4- H 9 22. BD*( 1) C 1- C 5 0.55 0.84 0.019 18. BD ( 1) C 4- H 9 27. BD*( 1) C 3- H 10 1.60 0.91 0.034 18. BD ( 1) C 4- H 9 32. BD*( 1) C 5- H 6 0.81 0.93 0.024 18. BD ( 1) C 4- H 9 74. RY ( 1) C 5 0.65 1.48 0.028 19. BD ( 1) C 5- H 6 21. BD*( 1) C 1- O 2 1.88 0.78 0.034 19. BD ( 1) C 5- H 6 26. BD*( 1) C 3- C 4 0.51 0.84 0.019 19. BD ( 1) C 5- H 6 31. BD*( 1) C 4- H 9 0.62 0.93 0.022 19. BD ( 1) C 5- H 6 64. RY ( 1) C 4 0.74 1.49 0.030 20. BD ( 1) C 5- H 7 23. BD*( 1) C 1- H 12 1.60 0.91 0.034 20. BD ( 1) C 5- H 7 26. BD*( 1) C 3- C 4 0.55 0.84 0.019 20. BD ( 1) C 5- H 7 30. BD*( 1) C 4- H 8 0.81 0.93 0.024 20. BD ( 1) C 5- H 7 64. RY ( 1) C 4 0.65 1.48 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22412 2. CR ( 1) O 2 2.00000 -19.13784 3. CR ( 1) C 3 1.99999 -10.22412 4. CR ( 1) C 4 1.99999 -10.18439 5. CR ( 1) C 5 1.99999 -10.18439 6. LP ( 1) O 2 1.97053 -0.48075 34(v),54(v),22(v),26(v) 24(v),28(v) 7. LP ( 2) O 2 1.91618 -0.27100 23(v),27(v),22(v),26(v) 36(v),56(v),24(v),28(v) 8. BD ( 1) C 1- O 2 1.99068 -0.68653 28(v),32(v),55(v),54(v) 9. BD ( 1) C 1- C 5 1.99157 -0.51328 31(v),30(v),26(v) 10. BD ( 1) C 1- H 12 1.99090 -0.47337 33(v),74(v),44(v) 11. BD ( 1) C 1- H 13 1.98653 -0.47861 25(v),29(v) 12. BD ( 1) O 2- C 3 1.99068 -0.68653 24(v),30(v),35(v),34(v) 13. BD ( 1) C 3- C 4 1.99157 -0.51328 33(v),32(v),22(v) 14. BD ( 1) C 3- H 10 1.99090 -0.47337 31(v),64(v),44(v) 15. BD ( 1) C 3- H 11 1.98653 -0.47861 21(v),29(v) 16. BD ( 1) C 4- C 5 1.97967 -0.49648 21(v),25(v),24(v),28(v) 17. BD ( 1) C 4- H 8 1.98594 -0.46659 25(v),74(v),33(v),22(v) 18. BD ( 1) C 4- H 9 1.98689 -0.46307 27(v),32(v),74(v),22(v) 19. BD ( 1) C 5- H 6 1.98594 -0.46659 21(v),64(v),31(v),26(v) 20. BD ( 1) C 5- H 7 1.98689 -0.46307 23(v),30(v),64(v),26(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- O 2 0.01802 0.31732 22. BD*( 1) C 1- C 5 0.02483 0.37272 23. BD*( 1) C 1- H 12 0.02976 0.44604 24. BD*( 1) C 1- H 13 0.01377 0.47738 25. BD*( 1) O 2- C 3 0.01802 0.31732 26. BD*( 1) C 3- C 4 0.02483 0.37272 27. BD*( 1) C 3- H 10 0.02976 0.44604 28. BD*( 1) C 3- H 11 0.01377 0.47738 29. BD*( 1) C 4- C 5 0.00987 0.36823 30. BD*( 1) C 4- H 8 0.00925 0.46603 31. BD*( 1) C 4- H 9 0.00996 0.46783 32. BD*( 1) C 5- H 6 0.00925 0.46603 33. BD*( 1) C 5- H 7 0.00996 0.46783 34. RY ( 1) C 1 0.00338 0.78306 35. RY ( 2) C 1 0.00289 1.28707 36. RY ( 3) C 1 0.00160 1.81381 37. RY ( 4) C 1 0.00097 1.26611 38. RY ( 5) C 1 0.00030 1.63513 39. RY ( 6) C 1 0.00024 1.94408 40. RY ( 7) C 1 0.00009 1.90709 41. RY ( 8) C 1 0.00005 1.68364 42. RY ( 9) C 1 0.00001 3.87059 43. RY (10) C 1 0.00000 2.05021 44. RY ( 1) O 2 0.00265 1.09784 45. RY ( 2) O 2 0.00158 1.13645 46. RY ( 3) O 2 0.00025 2.01287 47. RY ( 4) O 2 0.00024 1.88371 48. RY ( 5) O 2 0.00009 2.05759 49. RY ( 6) O 2 0.00004 2.47318 50. RY ( 7) O 2 0.00000 1.90579 51. RY ( 8) O 2 0.00000 2.06895 52. RY ( 9) O 2 0.00000 2.41044 53. RY (10) O 2 0.00000 2.82722 54. RY ( 1) C 3 0.00338 0.78306 55. RY ( 2) C 3 0.00289 1.28707 56. RY ( 3) C 3 0.00160 1.81381 57. RY ( 4) C 3 0.00097 1.26611 58. RY ( 5) C 3 0.00030 1.63513 59. RY ( 6) C 3 0.00024 1.94408 60. RY ( 7) C 3 0.00009 1.90709 61. RY ( 8) C 3 0.00005 1.68364 62. RY ( 9) C 3 0.00001 3.87059 63. RY (10) C 3 0.00000 2.05021 64. RY ( 1) C 4 0.00339 1.01916 65. RY ( 2) C 4 0.00130 0.87482 66. RY ( 3) C 4 0.00056 1.02340 67. RY ( 4) C 4 0.00025 1.86455 68. RY ( 5) C 4 0.00019 1.56774 69. RY ( 6) C 4 0.00012 1.95096 70. RY ( 7) C 4 0.00005 2.03290 71. RY ( 8) C 4 0.00001 2.15265 72. RY ( 9) C 4 0.00001 2.74734 73. RY (10) C 4 0.00000 2.97253 74. RY ( 1) C 5 0.00339 1.01916 75. RY ( 2) C 5 0.00130 0.87482 76. RY ( 3) C 5 0.00056 1.02340 77. RY ( 4) C 5 0.00025 1.86455 78. RY ( 5) C 5 0.00019 1.56774 79. RY ( 6) C 5 0.00012 1.95096 80. RY ( 7) C 5 0.00005 2.03290 81. RY ( 8) C 5 0.00001 2.15265 82. RY ( 9) C 5 0.00001 2.74734 83. RY (10) C 5 0.00000 2.97253 84. RY ( 1) H 6 0.00120 0.63824 85. RY ( 1) H 7 0.00124 0.64637 86. RY ( 1) H 8 0.00120 0.63824 87. RY ( 1) H 9 0.00124 0.64637 88. RY ( 1) H 10 0.00268 0.65045 89. RY ( 1) H 11 0.00086 0.61356 90. RY ( 1) H 12 0.00268 0.65045 91. RY ( 1) H 13 0.00086 0.61356 ------------------------------- Total Lewis 39.73136 ( 99.3284%) Valence non-Lewis 0.22105 ( 0.5526%) Rydberg non-Lewis 0.04759 ( 0.1190%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 5 S 1 12 S 1 13 S 2 3 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1891286 words of 99962857 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.26864, f(w)=0.80544 converged after 25 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.26864 0.01262 0.80544 0.82448 0.82448 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 0 0 0 0 0 0 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 1 1 0 0 4. C 0 0 1 0 1 0 0 1 1 0 0 0 0 5. C 1 0 0 1 0 1 1 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.77 2 (2) 1.37 C 1- O 2, ( C 1- C 5), ( O 2), C 5 3 (2) 1.37 O 2- C 3, ( C 3- C 4), ( O 2), C 4 4 1.08 C 1- O 2, ( C 1- H 12), ( O 2), H 12 5 1.08 O 2- C 3, ( C 3- H 10), ( O 2), H 10 6 0.58 ( O 2- C 3), C 3- C 4, ( C 4- H 8), O 2 7 0.58 ( C 1- O 2), C 1- C 5, ( C 5- H 6), O 2 8 0.53 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 10 9 0.53 C 1- C 5, ( C 1- H 12), ( C 5- H 7), H 12 10 0.47 C 1- C 5, ( C 1- H 12), ( C 5- H 7), H 7 11 0.47 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 9 12 0.33 ( C 1- O 2), O 2- C 3, ( C 3- H 11), H 11 13 0.33 C 1- O 2, ( C 1- H 13), ( O 2- C 3), H 13 14 0.31 C 1- C 5, ( C 1- H 13), ( C 4- C 5), C 4 15 0.31 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 16 0.27 C 1- O 2, ( C 1- H 13), ( O 2), H 13 17 0.27 O 2- C 3, ( C 3- H 11), ( O 2), H 11 18 0.23 C 1- O 2, ( C 1- H 13), ( O 2- C 3), C 3 19 0.23 ( C 1- O 2), O 2- C 3, ( C 3- H 11), C 1 20 0.23 ( C 1- O 2), C 1- C 5, ( C 4- C 5), O 2 21 0.23 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 22 0.22 C 1- C 5, ( C 1- H 13), ( C 4- C 5), H 13 23 0.22 C 3- C 4, ( C 3- H 11), ( C 4- C 5), H 11 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0023 1.0191 0.0000 0.0000 1.0097 0.0000 0.0000 0.0000 0.0000 c --- 0.6484 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 i --- 0.3707 0.0000 0.0000 0.0398 0.0000 0.0000 0.0000 0.0000 2. O t 1.0191 1.9617 1.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6484 --- 0.6484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3707 --- 0.3707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0191 0.0023 1.0097 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6484 --- 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3707 --- 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0097 0.0168 0.9849 0.0000 0.0000 0.9942 0.9899 c 0.0000 0.0000 0.9699 --- 0.9849 0.0000 0.0000 0.7548 0.7502 i 0.0000 0.0000 0.0398 --- 0.0000 0.0000 0.0000 0.2394 0.2397 5. C t 1.0097 0.0000 0.0000 0.9849 0.0168 0.9942 0.9899 0.0000 0.0000 c 0.9699 0.0000 0.0000 0.9849 --- 0.7548 0.7502 0.0000 0.0000 i 0.0398 0.0000 0.0000 0.0000 --- 0.2394 0.2397 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9942 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7548 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2394 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9899 0.0000 0.0047 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7502 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2397 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7548 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9899 0.0000 0.0000 0.0000 0.0000 0.0047 c 0.0000 0.0000 0.0000 0.7502 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2397 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9791 0.9864 c 0.0000 0.0000 0.7724 0.7576 i 0.0000 0.0000 0.2067 0.2288 2. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.9791 0.9864 0.0000 0.0000 c 0.7724 0.7576 0.0000 0.0000 i 0.2067 0.2288 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0161 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0082 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0161 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0082 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9944 3.1484 0.8460 2. O 2.0383 1.2968 0.7415 3. C 3.9944 3.1484 0.8460 4. C 3.9788 3.4599 0.5189 5. C 3.9788 3.4599 0.5189 6. H 0.9942 0.7548 0.2394 7. H 0.9899 0.7502 0.2397 8. H 0.9942 0.7548 0.2394 9. H 0.9899 0.7502 0.2397 10. H 0.9791 0.7724 0.2067 11. H 0.9864 0.7576 0.2288 12. H 0.9791 0.7724 0.2067 13. H 0.9864 0.7576 0.2288 $NRTSTR STR ! Wgt = 88.77% LONE 2 2 END BOND S 1 2 S 1 5 S 1 12 S 1 13 S 2 3 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 S 5 7 END END $END Maximum scratch memory used by NBO was 2186411 words (16.68 MB) Maximum scratch memory used by G09NBO was 50531 words (0.39 MB) Read Unf file /scratch/webmo-13362/379117/Gau-17549.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8O THF NAtoms= 13 NBasis= 91 NBsUse= 91 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -232.449295782 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\21-May-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H8O THF\\0,1\C\O,1,1.422747519\C,2,1.422747519,1,105.4585109\C,3,1.5 44357467,2,105.7160867,1,40.16809354,0\C,1,1.544357467,2,105.7160867,3 ,-40.16809354,0\H,5,1.094466536,1,111.8056741,2,145.1093814,0\H,5,1.09 4141911,1,110.78183,2,-94.92168033,0\H,4,1.094466536,5,112.7048661,1,1 20.8364298,0\H,4,1.094141911,5,110.7190544,1,-118.6292352,0\H,3,1.1035 42076,4,110.5633787,5,95.6282583,0\H,3,1.093493258,4,114.1049772,5,-14 1.9178482,0\H,1,1.103542076,2,110.2320478,3,79.34275183,0\H,1,1.093493 258,2,107.7774379,3,-162.5641093,0\\Version=EM64L-G09RevD.01\State=1-A '\HF=-232.4492958\RMSD=2.360e-09\Dipole=0.4881206,0.1157066,-0.3714545 \Quadrupole=-0.567178,0.110949,0.456229,-0.6202864,1.8503452,0.4720313 \PG=CS [SG(O1),X(C4H8)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:00:03 2019.