Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513686/Gau-1541.inp" -scrdir="/scratch/webmo-13362/513686/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1542. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Aug-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C4H8O 2,2-dimethyl oxirane -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 C 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 2 A4 1 D3 0 H 4 B6 2 A5 1 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 H 8 B9 2 A8 1 D7 0 H 8 B10 2 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4729 B2 1.4341 B3 1.5148 B4 1.09678 B5 1.09395 B6 1.09667 B7 1.5148 B8 1.09395 B9 1.09678 B10 1.09667 B11 1.09111 B12 1.09111 A1 59.50602 A2 119.71589 A3 110.94529 A4 110.78706 A5 110.4247 A6 119.71589 A7 110.78706 A8 110.94529 A9 110.4247 A10 119.89074 A11 119.89074 D1 -102.30753 D2 -95.20166 D3 25.53069 D4 145.29502 D5 102.30753 D6 -25.53069 D7 95.20166 D8 -145.29502 D9 103.61567 D10 -103.61567 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 1.472897 3 8 0 1.235740 0.000000 0.727732 4 6 0 -0.280431 -1.285360 2.223783 5 1 0 -1.339844 -1.355631 2.498786 6 1 0 -0.019153 -2.155705 1.614723 7 1 0 0.309679 -1.325646 3.147271 8 6 0 -0.280431 1.285360 2.223783 9 1 0 -0.019153 2.155705 1.614723 10 1 0 -1.339844 1.355631 2.498786 11 1 0 0.309679 1.325646 3.147271 12 1 0 -0.222687 -0.919379 -0.543750 13 1 0 -0.222687 0.919379 -0.543750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472897 0.000000 3 O 1.434101 1.443026 0.000000 4 C 2.583796 1.514801 2.487789 0.000000 5 H 3.142745 2.164571 3.407052 1.096778 0.000000 6 H 2.693467 2.160450 2.647372 1.093947 1.779300 7 H 3.429075 2.157954 2.910171 1.096669 1.772670 8 C 2.583796 1.514801 2.487789 2.570720 2.858814 9 H 2.693467 2.160450 2.647372 3.504304 3.854254 10 H 3.142745 2.164571 3.407052 2.858814 2.711262 11 H 3.429075 2.157954 2.910171 2.831680 3.214142 12 H 1.091106 2.227490 2.142180 2.792224 3.270379 13 H 1.091106 2.227490 2.142180 3.538848 3.959891 6 7 8 9 10 6 H 0.000000 7 H 1.773649 0.000000 8 C 3.504304 2.831680 0.000000 9 H 4.311410 3.817936 1.093947 0.000000 10 H 3.854254 3.214142 1.096778 1.779300 0.000000 11 H 3.817936 2.651292 1.096669 1.773649 1.772670 12 H 2.495783 3.751280 3.538848 3.762522 3.959891 13 H 3.762522 4.352836 2.792224 2.495783 3.270379 11 12 13 11 H 0.000000 12 H 4.352836 0.000000 13 H 3.751280 1.838758 0.000000 Stoichiometry C4H8O Framework group CS[SG(C2O),X(C2H8)] Deg. of freedom 18 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 -0.572262 -1.248135 -0.000000 2 6 0 -0.056949 0.131676 0.000000 3 8 0 0.839987 -0.998736 -0.000000 4 6 0 -0.056949 0.933219 1.285360 5 1 0 -0.953195 1.561492 1.355631 6 1 0 -0.025272 0.271240 2.155705 7 1 0 0.818961 1.591885 1.325646 8 6 0 -0.056949 0.933219 -1.285360 9 1 0 -0.025272 0.271240 -2.155705 10 1 0 -0.953195 1.561492 -1.355631 11 1 0 0.818961 1.591885 -1.325646 12 1 0 -0.971114 -1.679610 0.919379 13 1 0 -0.971114 -1.679610 -0.919379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4695466 5.5053666 3.8989834 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 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 56 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 35 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 185.2643557055 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 91 RedAO= T EigKep= 3.31D-03 NBF= 56 35 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 56 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (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=19746261. 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) = -232.429114423 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 -- -19.14619 -10.24469 -10.22988 -10.18179 -10.18178 Alpha occ. eigenvalues -- -1.05964 -0.76496 -0.69870 -0.65471 -0.55895 Alpha occ. eigenvalues -- -0.48614 -0.46646 -0.43955 -0.41105 -0.39426 Alpha occ. eigenvalues -- -0.38383 -0.35808 -0.35625 -0.28842 -0.25878 Alpha virt. eigenvalues -- 0.09212 0.10599 0.11956 0.14595 0.14676 Alpha virt. eigenvalues -- 0.15789 0.15889 0.18725 0.19095 0.20751 Alpha virt. eigenvalues -- 0.21643 0.28549 0.32064 0.48497 0.52135 Alpha virt. eigenvalues -- 0.52204 0.53885 0.56280 0.58167 0.63376 Alpha virt. eigenvalues -- 0.68871 0.71443 0.73498 0.77648 0.78693 Alpha virt. eigenvalues -- 0.81507 0.86881 0.89084 0.90304 0.91080 Alpha virt. eigenvalues -- 0.93520 0.94634 0.95999 0.96924 0.97505 Alpha virt. eigenvalues -- 1.04529 1.10877 1.22525 1.40716 1.40758 Alpha virt. eigenvalues -- 1.44056 1.48472 1.62625 1.65678 1.76035 Alpha virt. eigenvalues -- 1.76461 1.85051 1.85538 1.98640 2.01382 Alpha virt. eigenvalues -- 2.05335 2.12813 2.13678 2.20035 2.22150 Alpha virt. eigenvalues -- 2.22188 2.29390 2.33294 2.38711 2.38912 Alpha virt. eigenvalues -- 2.49930 2.58556 2.69358 2.80046 2.87027 Alpha virt. eigenvalues -- 2.95378 3.79604 4.15892 4.26742 4.27553 Alpha virt. eigenvalues -- 4.56592 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14619 -10.24469 -10.22988 -10.18179 -10.18178 1 1 C 1S 0.00001 0.01046 0.99284 0.00000 0.00003 2 2S 0.00030 0.00014 0.04922 0.00000 -0.00034 3 2PX 0.00032 0.00005 0.00106 0.00000 -0.00003 4 2PY 0.00004 -0.00006 0.00041 0.00000 -0.00014 5 2PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 6 3S -0.00131 0.00784 -0.01488 0.00000 0.00086 7 3PX -0.00074 0.00121 -0.00101 0.00000 0.00024 8 3PY 0.00004 0.00301 -0.00154 0.00000 0.00045 9 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 10 4XX 0.00021 -0.00024 -0.00889 0.00000 -0.00010 11 4YY 0.00002 -0.00056 -0.00909 0.00000 -0.00005 12 4ZZ 0.00002 -0.00014 -0.00908 0.00000 -0.00009 13 4XY -0.00000 -0.00015 0.00030 0.00000 0.00006 14 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 16 2 C 1S 0.00001 0.99316 -0.01072 0.00000 -0.00281 17 2S 0.00024 0.04985 -0.00069 0.00000 -0.00035 18 2PX 0.00022 0.00044 0.00027 0.00000 -0.00004 19 2PY -0.00023 -0.00108 0.00021 0.00000 -0.00004 20 2PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 21 3S -0.00113 -0.02295 0.00443 0.00000 0.00493 22 3PX -0.00063 -0.00067 -0.00092 0.00000 0.00008 23 3PY 0.00052 0.00410 -0.00252 0.00000 0.00156 24 3PZ 0.00000 0.00000 0.00000 0.00426 0.00000 25 4XX 0.00013 -0.00863 -0.00001 0.00000 -0.00018 26 4YY 0.00013 -0.00836 -0.00039 0.00000 -0.00030 27 4ZZ 0.00006 -0.00860 -0.00004 0.00000 -0.00049 28 4XY -0.00011 0.00000 -0.00022 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 31 3 O 1S 0.99284 -0.00013 -0.00006 0.00000 -0.00005 32 2S 0.02607 -0.00032 0.00004 0.00000 -0.00023 33 2PX -0.00102 -0.00006 0.00009 0.00000 0.00005 34 2PY 0.00034 -0.00020 0.00016 0.00000 -0.00009 35 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 36 3S 0.01090 0.00361 0.00099 0.00000 0.00037 37 3PX -0.00028 0.00046 0.00034 0.00000 -0.00007 38 3PY 0.00016 0.00175 -0.00101 0.00000 0.00024 39 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 40 4XX -0.00794 -0.00057 -0.00073 0.00000 -0.00016 41 4YY -0.00784 -0.00039 0.00002 0.00000 -0.00013 42 4ZZ -0.00778 -0.00008 0.00012 0.00000 -0.00015 43 4XY 0.00004 0.00030 -0.00001 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 C 1S 0.00001 0.00174 -0.00013 0.70214 0.70205 47 2S 0.00008 -0.00025 -0.00020 0.03572 0.03527 48 2PX 0.00004 -0.00004 0.00003 -0.00001 -0.00001 49 2PY -0.00004 0.00011 0.00010 0.00010 -0.00005 50 2PZ -0.00002 0.00007 0.00004 -0.00013 0.00002 51 3S 0.00004 0.00431 0.00054 -0.01371 -0.01142 52 3PX -0.00011 0.00048 0.00003 -0.00003 -0.00004 53 3PY 0.00007 -0.00221 -0.00019 0.00043 0.00050 54 3PZ 0.00005 -0.00109 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2PY 0.71884 50 2PZ 0.70069 51 3S 0.63355 52 3PX 0.35209 53 3PY 0.33977 54 3PZ 0.30725 55 4XX 0.00513 56 4YY -0.00067 57 4ZZ 0.00113 58 4XY 0.01159 59 4XZ 0.00165 60 4YZ 0.00962 61 5 H 1S 0.52519 62 2S 0.32738 63 6 H 1S 0.52590 64 2S 0.31642 65 7 H 1S 0.52495 66 2S 0.31968 67 8 C 1S 1.99188 68 2S 0.67993 69 2PX 0.71830 70 2PY 0.71884 71 2PZ 0.70069 72 3S 0.63355 73 3PX 0.35209 74 3PY 0.33977 75 3PZ 0.30725 76 4XX 0.00513 77 4YY -0.00067 78 4ZZ 0.00113 79 4XY 0.01159 80 4XZ 0.00165 81 4YZ 0.00962 82 9 H 1S 0.52590 83 2S 0.31642 84 10 H 1S 0.52519 85 2S 0.32738 86 11 H 1S 0.52495 87 2S 0.31968 88 12 H 1S 0.53464 89 2S 0.32280 90 13 H 1S 0.53464 91 2S 0.32280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980775 0.349491 0.159069 -0.037062 -0.003525 -0.003164 2 C 0.349491 4.593884 0.143758 0.390910 -0.026562 -0.025046 3 O 0.159069 0.143758 8.290127 -0.037825 0.003404 0.001608 4 C -0.037062 0.390910 -0.037825 5.144552 0.353331 0.364375 5 H -0.003525 -0.026562 0.003404 0.353331 0.581727 -0.025437 6 H -0.003164 -0.025046 0.001608 0.364375 -0.025437 0.551047 7 H 0.005294 -0.029676 -0.002099 0.365912 -0.032516 -0.028233 8 C -0.037062 0.390910 -0.037825 -0.075816 0.001471 0.005077 9 H -0.003164 -0.025046 0.001608 0.005077 -0.000081 -0.000185 10 H -0.003525 -0.026562 0.003404 0.001471 0.000831 -0.000081 11 H 0.005294 -0.029676 -0.002099 -0.004276 -0.000096 -0.000074 12 H 0.357750 -0.016448 -0.029962 -0.001691 -0.000220 0.002331 13 H 0.357750 -0.016448 -0.029962 0.001788 0.000244 0.000099 7 8 9 10 11 12 1 C 0.005294 -0.037062 -0.003164 -0.003525 0.005294 0.357750 2 C -0.029676 0.390910 -0.025046 -0.026562 -0.029676 -0.016448 3 O -0.002099 -0.037825 0.001608 0.003404 -0.002099 -0.029962 4 C 0.365912 -0.075816 0.005077 0.001471 -0.004276 -0.001691 5 H -0.032516 0.001471 -0.000081 0.000831 -0.000096 -0.000220 6 H -0.028233 0.005077 -0.000185 -0.000081 -0.000074 0.002331 7 H 0.566178 -0.004276 -0.000074 -0.000096 0.004309 0.000049 8 C -0.004276 5.144552 0.364375 0.353331 0.365912 0.001788 9 H -0.000074 0.364375 0.551047 -0.025437 -0.028233 0.000099 10 H -0.000096 0.353331 -0.025437 0.581727 -0.032516 0.000244 11 H 0.004309 0.365912 -0.028233 -0.032516 0.566178 -0.000150 12 H 0.000049 0.001788 0.000099 0.000244 -0.000150 0.595524 13 H -0.000150 -0.001691 0.002331 -0.000220 0.000049 -0.051883 13 1 C 0.357750 2 C -0.016448 3 O -0.029962 4 C 0.001788 5 H 0.000244 6 H 0.000099 7 H -0.000150 8 C -0.001691 9 H 0.002331 10 H -0.000220 11 H 0.000049 12 H -0.051883 13 H 0.595524 Mulliken charges: 1 1 C -0.127922 2 C 0.326512 3 O -0.463205 4 C -0.470747 5 H 0.147428 6 H 0.157682 7 H 0.155377 8 C -0.470747 9 H 0.157682 10 H 0.147428 11 H 0.155377 12 H 0.142567 13 H 0.142567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157213 2 C 0.326512 3 O -0.463205 4 C -0.010260 8 C -0.010260 Electronic spatial extent (au): = 406.7331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7095 Y= 0.9762 Z= 0.0000 Tot= 1.9686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7573 YY= -31.0136 ZZ= -30.2122 XY= 2.6801 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4296 YY= 0.3141 ZZ= 1.1155 XY= 2.6801 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9144 YYY= -4.0898 ZZZ= -0.0000 XYY= -2.0431 XXY= 1.2652 XXZ= -0.0000 XZZ= 0.3752 YZZ= -2.9372 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.9207 YYYY= -233.8356 ZZZZ= -211.2908 XXXY= -0.3385 XXXZ= 0.0000 YYYX= 1.7021 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.0349 XXZZ= -50.1160 YYZZ= -74.1295 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.9494 N-N= 1.852643557055D+02 E-N=-9.111746169477D+02 KE= 2.302625022170D+02 Symmetry A' KE= 1.822706075044D+02 Symmetry A" KE= 4.799189471265D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.146189 29.031279 2 O -10.244687 15.889833 3 O -10.229882 15.883589 4 O -10.181786 15.882264 5 O -10.181777 15.880782 6 O -1.059645 2.302370 7 O -0.764960 1.526821 8 O -0.698700 1.337992 9 O -0.654713 1.740570 10 O -0.558954 1.619934 11 O -0.486137 1.123043 12 O -0.466463 1.342490 13 O -0.439554 1.110177 14 O -0.411045 1.361430 15 O -0.394261 1.019132 16 O -0.383830 1.097505 17 O -0.358081 1.743350 18 O -0.356254 1.268122 19 O -0.288419 1.702681 20 O -0.258776 2.267889 21 V 0.092120 0.909812 22 V 0.105989 1.610330 23 V 0.119560 1.406420 24 V 0.145951 1.415675 25 V 0.146760 0.980039 26 V 0.157889 1.176090 27 V 0.158895 1.202069 28 V 0.187254 0.970262 29 V 0.190947 1.410232 30 V 0.207514 1.049229 31 V 0.216426 1.886249 32 V 0.285488 1.372912 33 V 0.320639 1.515996 34 V 0.484966 1.913557 35 V 0.521355 1.905737 36 V 0.522041 2.214205 37 V 0.538848 2.457984 38 V 0.562799 1.937597 39 V 0.581674 1.967260 40 V 0.633763 2.264008 41 V 0.688712 2.304596 42 V 0.714430 2.268755 43 V 0.734976 2.342324 44 V 0.776478 2.316600 45 V 0.786934 2.457944 46 V 0.815069 2.586003 47 V 0.868813 2.481489 48 V 0.890844 2.296798 49 V 0.903038 2.542503 50 V 0.910799 2.652663 51 V 0.935198 2.671497 52 V 0.946336 2.667705 53 V 0.959993 2.525857 54 V 0.969242 2.413220 55 V 0.975052 2.718807 56 V 1.045286 2.856340 57 V 1.108771 2.895706 58 V 1.225254 2.417810 59 V 1.407163 2.560403 60 V 1.407579 2.568360 61 V 1.440558 2.508977 62 V 1.484723 2.914068 63 V 1.626249 2.836694 64 V 1.656778 2.817890 65 V 1.760353 3.047791 66 V 1.764607 2.947208 67 V 1.850507 3.245741 68 V 1.855377 3.271092 69 V 1.986399 3.265856 70 V 2.013819 3.437521 71 V 2.053353 3.541558 72 V 2.128127 3.541571 73 V 2.136784 3.394007 74 V 2.200346 3.541129 75 V 2.221500 3.549351 76 V 2.221878 3.598129 77 V 2.293904 3.844768 78 V 2.332936 3.643110 79 V 2.387110 3.850291 80 V 2.389125 3.714602 81 V 2.499305 4.048163 82 V 2.585564 3.909112 83 V 2.693585 4.428692 84 V 2.800461 4.416983 85 V 2.870273 4.658937 86 V 2.953782 4.446909 87 V 3.796045 10.395646 88 V 4.158921 10.245452 89 V 4.267419 10.206964 90 V 4.275530 10.290551 91 V 4.565920 10.450875 Total kinetic energy from orbitals= 2.302625022170D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513686/Gau-1542.EIn" output file "/scratch/webmo-13362/513686/Gau-1542.EOu" message file "/scratch/webmo-13362/513686/Gau-1542.EMs" fchk file "/scratch/webmo-13362/513686/Gau-1542.EFC" mat. el file "/scratch/webmo-13362/513686/Gau-1542.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513686/Gau-1542.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 36 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 36 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 36 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 87 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 87 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 87 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 108 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4186 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4186 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4186 length 4186 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4186 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8281 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 12558 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 91 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8281 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4186 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4186 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4186 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4186 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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 2,2-dimethyl oxirane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22985 2 C 1 s Val( 2s) 1.04065 -0.17977 3 C 1 s Ryd( 3s) 0.00172 1.11871 4 C 1 s Ryd( 4s) 0.00004 4.20231 5 C 1 px Val( 2p) 0.77123 -0.04844 6 C 1 px Ryd( 3p) 0.00340 0.55516 7 C 1 py Val( 2p) 1.08519 -0.06894 8 C 1 py Ryd( 3p) 0.00105 0.53368 9 C 1 pz Val( 2p) 1.22290 -0.07763 10 C 1 pz Ryd( 3p) 0.00318 0.88251 11 C 1 dxy Ryd( 3d) 0.00158 2.06922 12 C 1 dxz Ryd( 3d) 0.00212 2.00363 13 C 1 dyz Ryd( 3d) 0.00080 2.05058 14 C 1 dx2y2 Ryd( 3d) 0.00177 2.23501 15 C 1 dz2 Ryd( 3d) 0.00173 2.14211 16 C 2 s Cor( 1s) 1.99999 -10.24464 17 C 2 s Val( 2s) 0.89353 -0.13231 18 C 2 s Ryd( 3s) 0.00247 1.24212 19 C 2 s Ryd( 4s) 0.00009 4.45571 20 C 2 px Val( 2p) 0.89581 -0.07270 21 C 2 px Ryd( 3p) 0.00278 0.70548 22 C 2 py Val( 2p) 0.89839 -0.02726 23 C 2 py Ryd( 3p) 0.00471 0.82116 24 C 2 pz Val( 2p) 1.05422 -0.04560 25 C 2 pz Ryd( 3p) 0.00337 0.94740 26 C 2 dxy Ryd( 3d) 0.00206 2.25692 27 C 2 dxz Ryd( 3d) 0.00075 1.95028 28 C 2 dyz Ryd( 3d) 0.00171 2.30359 29 C 2 dx2y2 Ryd( 3d) 0.00131 2.14670 30 C 2 dz2 Ryd( 3d) 0.00145 2.28783 31 O 3 s Cor( 1s) 2.00000 -19.14608 32 O 3 s Val( 2s) 1.71740 -0.70408 33 O 3 s Ryd( 3s) 0.00071 1.78716 34 O 3 s Ryd( 4s) 0.00001 3.67022 35 O 3 px Val( 2p) 1.45528 -0.27024 36 O 3 px Ryd( 3p) 0.00096 1.08287 37 O 3 py Val( 2p) 1.44312 -0.23985 38 O 3 py Ryd( 3p) 0.00132 1.17618 39 O 3 pz Val( 2p) 1.92000 -0.26968 40 O 3 pz Ryd( 3p) 0.00227 1.06847 41 O 3 dxy Ryd( 3d) 0.00336 2.26572 42 O 3 dxz Ryd( 3d) 0.00306 1.98917 43 O 3 dyz Ryd( 3d) 0.00047 2.05878 44 O 3 dx2y2 Ryd( 3d) 0.00327 2.24063 45 O 3 dz2 Ryd( 3d) 0.00179 2.14466 46 C 4 s Cor( 1s) 1.99999 -10.18175 47 C 4 s Val( 2s) 1.10839 -0.18621 48 C 4 s Ryd( 3s) 0.00028 1.28467 49 C 4 s Ryd( 4s) 0.00003 4.24486 50 C 4 px Val( 2p) 1.24323 -0.08623 51 C 4 px Ryd( 3p) 0.00102 0.66949 52 C 4 py Val( 2p) 1.20691 -0.07892 53 C 4 py Ryd( 3p) 0.00217 0.63051 54 C 4 pz Val( 2p) 1.13522 -0.06805 55 C 4 pz Ryd( 3p) 0.00137 0.58930 56 C 4 dxy Ryd( 3d) 0.00158 2.17511 57 C 4 dxz Ryd( 3d) 0.00014 1.80336 58 C 4 dyz Ryd( 3d) 0.00112 2.22885 59 C 4 dx2y2 Ryd( 3d) 0.00038 1.96028 60 C 4 dz2 Ryd( 3d) 0.00102 2.16540 61 H 5 s Val( 1s) 0.76198 0.08992 62 H 5 s Ryd( 2s) 0.00092 0.66459 63 H 6 s Val( 1s) 0.75526 0.10236 64 H 6 s Ryd( 2s) 0.00105 0.66978 65 H 7 s Val( 1s) 0.75933 0.09620 66 H 7 s Ryd( 2s) 0.00120 0.66943 67 C 8 s Cor( 1s) 1.99999 -10.18175 68 C 8 s Val( 2s) 1.10839 -0.18621 69 C 8 s Ryd( 3s) 0.00028 1.28467 70 C 8 s Ryd( 4s) 0.00003 4.24486 71 C 8 px Val( 2p) 1.24323 -0.08623 72 C 8 px Ryd( 3p) 0.00102 0.66949 73 C 8 py Val( 2p) 1.20691 -0.07892 74 C 8 py Ryd( 3p) 0.00217 0.63051 75 C 8 pz Val( 2p) 1.13522 -0.06805 76 C 8 pz Ryd( 3p) 0.00137 0.58930 77 C 8 dxy Ryd( 3d) 0.00158 2.17511 78 C 8 dxz Ryd( 3d) 0.00014 1.80336 79 C 8 dyz Ryd( 3d) 0.00112 2.22885 80 C 8 dx2y2 Ryd( 3d) 0.00038 1.96028 81 C 8 dz2 Ryd( 3d) 0.00102 2.16540 82 H 9 s Val( 1s) 0.75526 0.10236 83 H 9 s Ryd( 2s) 0.00105 0.66978 84 H 10 s Val( 1s) 0.76198 0.08992 85 H 10 s Ryd( 2s) 0.00092 0.66459 86 H 11 s Val( 1s) 0.75933 0.09620 87 H 11 s Ryd( 2s) 0.00120 0.66943 88 H 12 s Val( 1s) 0.78956 0.08889 89 H 12 s Ryd( 2s) 0.00135 0.62871 90 H 13 s Val( 1s) 0.78956 0.08889 91 H 13 s Ryd( 2s) 0.00135 0.62871 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.13734 1.99999 4.11997 0.01738 6.13734 C 2 0.23735 1.99999 3.74196 0.02070 5.76265 O 3 -0.55301 2.00000 6.53580 0.01721 8.55301 C 4 -0.70286 1.99999 4.69376 0.00911 6.70286 H 5 0.23711 0.00000 0.76198 0.00092 0.76289 H 6 0.24369 0.00000 0.75526 0.00105 0.75631 H 7 0.23947 0.00000 0.75933 0.00120 0.76053 C 8 -0.70286 1.99999 4.69376 0.00911 6.70286 H 9 0.24369 0.00000 0.75526 0.00105 0.75631 H 10 0.23711 0.00000 0.76198 0.00092 0.76289 H 11 0.23947 0.00000 0.75933 0.00120 0.76053 H 12 0.20909 0.00000 0.78956 0.00135 0.79091 H 13 0.20909 0.00000 0.78956 0.00135 0.79091 ==================================================================== * Total * 0.00000 9.99998 29.91749 0.08254 40.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 29.91749 ( 99.7250% of 30) Natural Minimal Basis 39.91746 ( 99.7937% of 40) Natural Rydberg Basis 0.08254 ( 0.2063% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.08)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.89)2p( 2.85)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.72)2p( 4.82)3d( 0.01) C 4 [core]2s( 1.11)2p( 3.59) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.76) C 8 [core]2s( 1.11)2p( 3.59) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.79) H 13 1s( 0.79) 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 39.70625 0.29375 5 13 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 29.70627 ( 99.021% of 30) ================== ============================= Total Lewis 39.70625 ( 99.266% of 40) ----------------------------------------------------- Valence non-Lewis 0.24543 ( 0.614% of 40) Rydberg non-Lewis 0.04833 ( 0.121% of 40) ================== ============================= Total non-Lewis 0.29375 ( 0.734% 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. (1.99999) 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. (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 8 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. (1.98900) LP ( 1) O 3 s( 65.35%)p 0.53( 34.61%)d 0.00( 0.04%) 0.0000 0.8083 0.0069 -0.0003 0.5448 -0.0021 -0.2221 0.0009 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0139 0.0072 7. (1.92360) LP ( 2) O 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0098 0.0000 -0.0394 0.0147 0.0000 0.0000 8. (1.97239) BD ( 1) C 1- C 2 ( 49.46%) 0.7033* C 1 s( 24.74%)p 3.04( 75.15%)d 0.00( 0.11%) 0.0000 0.4974 -0.0035 -0.0033 -0.0718 0.0007 0.8639 -0.0089 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0241 -0.0158 ( 50.54%) 0.7109* C 2 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0000 0.4772 0.0035 0.0001 -0.6235 0.0004 -0.6186 0.0065 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0139 -0.0135 9. (1.97672) BD ( 1) C 1- O 3 ( 34.20%) 0.5848* C 1 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3900 -0.0241 0.0023 0.9062 0.0367 -0.1492 -0.0113 0.0000 0.0000 0.0124 0.0000 0.0000 0.0369 -0.0285 ( 65.80%) 0.8112* O 3 s( 16.15%)p 5.17( 83.58%)d 0.02( 0.27%) 0.0000 0.4017 -0.0141 0.0012 -0.7851 0.0037 -0.4676 -0.0278 0.0000 0.0000 0.0081 0.0000 0.0000 0.0436 -0.0263 10. (1.99150) BD ( 1) C 1- H 12 ( 61.05%) 0.7813* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5475 0.0055 0.0006 -0.2906 -0.0060 -0.3393 -0.0116 0.7065 -0.0190 0.0072 -0.0151 -0.0149 -0.0023 0.0207 ( 38.95%) 0.6241* H 12 s(100.00%) 1.0000 0.0046 11. (1.99150) BD ( 1) C 1- H 13 ( 61.05%) 0.7813* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 0.5475 0.0055 0.0006 -0.2906 -0.0060 -0.3393 -0.0116 -0.7065 0.0190 0.0072 0.0151 0.0149 -0.0023 0.0207 ( 38.95%) 0.6241* H 13 s(100.00%) 1.0000 0.0046 12. (1.97113) BD ( 1) C 2- O 3 ( 33.42%) 0.5781* C 2 s( 14.45%)p 5.91( 85.32%)d 0.02( 0.23%) 0.0000 0.3798 -0.0132 0.0026 0.7801 0.0229 -0.4941 -0.0090 0.0000 0.0000 -0.0396 0.0000 0.0000 -0.0049 -0.0267 ( 66.58%) 0.8160* O 3 s( 18.49%)p 4.39( 81.25%)d 0.01( 0.27%) 0.0000 0.4299 -0.0079 0.0004 -0.2884 0.0181 0.8538 0.0069 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0029 -0.0262 13. (1.98758) BD ( 1) C 2- C 4 ( 50.59%) 0.7113* C 2 s( 31.38%)p 2.18( 68.57%)d 0.00( 0.05%) 0.0000 0.5602 0.0026 -0.0007 0.0009 0.0023 0.4311 -0.0024 0.7069 -0.0087 0.0024 -0.0001 0.0143 -0.0066 0.0157 ( 49.41%) 0.7029* C 4 s( 28.80%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5365 -0.0080 -0.0035 -0.0038 0.0046 -0.4469 -0.0068 -0.7153 -0.0012 0.0001 -0.0001 0.0186 -0.0056 0.0141 14. (1.98758) BD ( 1) C 2- C 8 ( 50.59%) 0.7113* C 2 s( 31.38%)p 2.18( 68.57%)d 0.00( 0.05%) 0.0000 0.5602 0.0026 -0.0007 0.0009 0.0023 0.4311 -0.0024 -0.7069 0.0087 0.0024 0.0001 -0.0143 -0.0066 0.0157 ( 49.41%) 0.7029* C 8 s( 28.80%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5365 -0.0080 -0.0035 -0.0038 0.0046 -0.4469 -0.0068 0.7153 0.0012 0.0001 0.0001 -0.0186 -0.0056 0.0141 15. (1.98277) BD ( 1) C 4- H 5 ( 61.80%) 0.7861* C 4 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 0.4851 0.0021 0.0011 -0.7154 0.0021 0.4986 0.0047 0.0557 0.0156 -0.0239 0.0000 0.0009 0.0098 -0.0142 ( 38.20%) 0.6181* H 5 s(100.00%) 1.0000 0.0008 16. (1.98857) BD ( 1) C 4- H 6 ( 62.16%) 0.7884* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 0.0014 0.0010 0.0215 0.0024 -0.5240 0.0157 0.6949 0.0053 -0.0009 0.0005 -0.0239 -0.0108 0.0115 ( 37.84%) 0.6151* H 6 s(100.00%) 1.0000 0.0005 17. (1.98630) BD ( 1) C 4- H 7 ( 62.03%) 0.7876* C 4 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.08%) 0.0000 0.4854 0.0021 0.0011 0.6975 -0.0043 0.5251 0.0009 0.0319 0.0156 0.0242 -0.0009 0.0004 0.0071 -0.0145 ( 37.97%) 0.6162* H 7 s(100.00%) 1.0000 0.0016 18. (1.98857) BD ( 1) C 8- H 9 ( 62.16%) 0.7884* C 8 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 0.0014 0.0010 0.0215 0.0024 -0.5240 0.0157 -0.6949 -0.0053 -0.0009 -0.0005 0.0239 -0.0108 0.0115 ( 37.84%) 0.6151* H 9 s(100.00%) 1.0000 0.0005 19. (1.98277) BD ( 1) C 8- H 10 ( 61.80%) 0.7861* C 8 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 0.4851 0.0021 0.0011 -0.7154 0.0021 0.4986 0.0047 -0.0557 -0.0156 -0.0239 0.0000 -0.0009 0.0098 -0.0142 ( 38.20%) 0.6181* H 10 s(100.00%) 1.0000 0.0008 20. (1.98630) BD ( 1) C 8- H 11 ( 62.03%) 0.7876* C 8 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.08%) 0.0000 0.4854 0.0021 0.0011 0.6975 -0.0043 0.5251 0.0009 -0.0319 -0.0156 0.0242 0.0009 -0.0004 0.0071 -0.0145 ( 37.97%) 0.6162* H 11 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 21. (0.02993) BD*( 1) C 1- C 2 ( 50.54%) 0.7109* C 1 s( 24.74%)p 3.04( 75.15%)d 0.00( 0.11%) 0.0000 0.4974 -0.0035 -0.0033 -0.0718 0.0007 0.8639 -0.0089 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0241 -0.0158 ( 49.46%) -0.7033* C 2 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0000 0.4772 0.0035 0.0001 -0.6235 0.0004 -0.6186 0.0065 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0139 -0.0135 22. (0.01790) BD*( 1) C 1- O 3 ( 65.80%) 0.8112* C 1 s( 15.27%)p 5.53( 84.50%)d 0.02( 0.23%) 0.0000 0.3900 -0.0241 0.0023 0.9062 0.0367 -0.1492 -0.0113 0.0000 0.0000 0.0124 0.0000 0.0000 0.0369 -0.0285 ( 34.20%) -0.5848* O 3 s( 16.15%)p 5.17( 83.58%)d 0.02( 0.27%) 0.0000 0.4017 -0.0141 0.0012 -0.7851 0.0037 -0.4676 -0.0278 0.0000 0.0000 0.0081 0.0000 0.0000 0.0436 -0.0263 23. (0.02259) BD*( 1) C 1- H 12 ( 38.95%) 0.6241* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5475 -0.0055 -0.0006 0.2906 0.0060 0.3393 0.0116 -0.7065 0.0190 -0.0072 0.0151 0.0149 0.0023 -0.0207 ( 61.05%) -0.7813* H 12 s(100.00%) -1.0000 -0.0046 24. (0.02259) BD*( 1) C 1- H 13 ( 38.95%) 0.6241* C 1 s( 29.98%)p 2.33( 69.93%)d 0.00( 0.09%) 0.0000 -0.5475 -0.0055 -0.0006 0.2906 0.0060 0.3393 0.0116 0.7065 -0.0190 -0.0072 -0.0151 -0.0149 0.0023 -0.0207 ( 61.05%) -0.7813* H 13 s(100.00%) -1.0000 -0.0046 25. (0.05196) BD*( 1) C 2- O 3 ( 66.58%) 0.8160* C 2 s( 14.45%)p 5.91( 85.32%)d 0.02( 0.23%) 0.0000 0.3798 -0.0132 0.0026 0.7801 0.0229 -0.4941 -0.0090 0.0000 0.0000 -0.0396 0.0000 0.0000 -0.0049 -0.0267 ( 33.42%) -0.5781* O 3 s( 18.49%)p 4.39( 81.25%)d 0.01( 0.27%) 0.0000 0.4299 -0.0079 0.0004 -0.2884 0.0181 0.8538 0.0069 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0029 -0.0262 26. (0.02993) BD*( 1) C 2- C 4 ( 49.41%) 0.7029* C 2 s( 31.38%)p 2.18( 68.57%)d 0.00( 0.05%) 0.0000 0.5602 0.0026 -0.0007 0.0009 0.0023 0.4311 -0.0024 0.7069 -0.0087 0.0024 -0.0001 0.0143 -0.0066 0.0157 ( 50.59%) -0.7113* C 4 s( 28.80%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5365 -0.0080 -0.0035 -0.0038 0.0046 -0.4469 -0.0068 -0.7153 -0.0012 0.0001 -0.0001 0.0186 -0.0056 0.0141 27. (0.02993) BD*( 1) C 2- C 8 ( 49.41%) 0.7029* C 2 s( 31.38%)p 2.18( 68.57%)d 0.00( 0.05%) 0.0000 0.5602 0.0026 -0.0007 0.0009 0.0023 0.4311 -0.0024 -0.7069 0.0087 0.0024 0.0001 -0.0143 -0.0066 0.0157 ( 50.59%) -0.7113* C 8 s( 28.80%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5365 -0.0080 -0.0035 -0.0038 0.0046 -0.4469 -0.0068 0.7153 0.0012 0.0001 0.0001 -0.0186 -0.0056 0.0141 28. (0.00735) BD*( 1) C 4- H 5 ( 38.20%) 0.6181* C 4 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0021 -0.0011 0.7154 -0.0021 -0.4986 -0.0047 -0.0557 -0.0156 0.0239 0.0000 -0.0009 -0.0098 0.0142 ( 61.80%) -0.7861* H 5 s(100.00%) -1.0000 -0.0008 29. (0.00461) BD*( 1) C 4- H 6 ( 37.84%) 0.6151* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 -0.0014 -0.0010 -0.0215 -0.0024 0.5240 -0.0157 -0.6949 -0.0053 0.0009 -0.0005 0.0239 0.0108 -0.0115 ( 62.16%) -0.7884* H 6 s(100.00%) -1.0000 -0.0005 30. (0.00834) BD*( 1) C 4- H 7 ( 37.97%) 0.6162* C 4 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.08%) 0.0000 -0.4854 -0.0021 -0.0011 -0.6975 0.0043 -0.5251 -0.0009 -0.0319 -0.0156 -0.0242 0.0009 -0.0004 -0.0071 0.0145 ( 62.03%) -0.7876* H 7 s(100.00%) -1.0000 -0.0016 31. (0.00461) BD*( 1) C 8- H 9 ( 37.84%) 0.6151* C 8 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 -0.0014 -0.0010 -0.0215 -0.0024 0.5240 -0.0157 0.6949 0.0053 0.0009 0.0005 -0.0239 0.0108 -0.0115 ( 62.16%) -0.7884* H 9 s(100.00%) -1.0000 -0.0005 32. (0.00735) BD*( 1) C 8- H 10 ( 38.20%) 0.6181* C 8 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0021 -0.0011 0.7154 -0.0021 -0.4986 -0.0047 0.0557 0.0156 0.0239 0.0000 0.0009 -0.0098 0.0142 ( 61.80%) -0.7861* H 10 s(100.00%) -1.0000 -0.0008 33. (0.00834) BD*( 1) C 8- H 11 ( 37.97%) 0.6162* C 8 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.08%) 0.0000 -0.4854 -0.0021 -0.0011 -0.6975 0.0043 -0.5251 -0.0009 0.0319 0.0156 -0.0242 -0.0009 0.0004 -0.0071 0.0145 ( 62.03%) -0.7876* H 11 s(100.00%) -1.0000 -0.0016 34. (0.00432) RY ( 1) C 1 s( 23.49%)p 2.48( 58.27%)d 0.78( 18.24%) 0.0000 0.0103 0.4838 0.0273 0.0388 -0.7007 0.0053 -0.3002 0.0000 0.0000 -0.4258 0.0000 0.0000 0.0310 0.0094 35. (0.00268) RY ( 2) C 1 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 0.8964 0.0000 0.2983 0.3258 0.0000 0.0000 36. (0.00182) RY ( 3) C 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 -0.3608 0.0000 0.9207 0.1483 0.0000 0.0000 37. (0.00068) RY ( 4) C 1 s( 9.48%)p 7.03( 66.64%)d 2.52( 23.87%) 0.0000 -0.0059 0.2799 -0.1284 -0.0295 0.6393 0.0001 -0.5069 0.0000 0.0000 -0.3867 0.0000 0.0000 0.0984 -0.2819 38. (0.00030) RY ( 5) C 1 s( 34.29%)p 0.02( 0.78%)d 1.89( 64.94%) 0.0000 -0.0130 0.5846 0.0299 -0.0070 0.0322 0.0070 -0.0815 0.0000 0.0000 0.6983 0.0000 0.0000 0.4010 -0.0307 39. (0.00005) RY ( 6) C 1 s( 5.20%)p 9.57( 49.73%)d 8.68( 45.08%) 40. (0.00001) RY ( 7) C 1 s( 0.00%)p 1.00( 6.57%)d14.23( 93.43%) 41. (0.00001) RY ( 8) C 1 s( 7.97%)p 0.54( 4.34%)d11.01( 87.69%) 42. (0.00000) RY ( 9) C 1 s( 61.69%)p 0.21( 12.84%)d 0.41( 25.47%) 43. (0.00000) RY (10) C 1 s( 57.91%)p 0.13( 7.81%)d 0.59( 34.28%) 44. (0.00761) RY ( 1) C 2 s( 25.53%)p 2.69( 68.59%)d 0.23( 5.88%) 0.0000 0.0106 0.5048 0.0198 0.0175 -0.3874 -0.0051 0.7317 0.0000 0.0000 -0.0462 0.0000 0.0000 0.2336 -0.0460 45. (0.00341) RY ( 2) C 2 s( 0.00%)p 1.00( 89.57%)d 0.12( 10.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.9464 0.0000 -0.2870 0.1482 0.0000 0.0000 46. (0.00196) RY ( 3) C 2 s( 0.98%)p69.37( 67.85%)d31.87( 31.17%) 0.0000 -0.0046 0.0939 -0.0306 0.0150 0.7547 0.0029 0.3296 0.0000 0.0000 0.5445 0.0000 0.0000 0.1209 -0.0243 47. (0.00177) RY ( 4) C 2 s( 0.00%)p 1.00( 6.69%)d13.94( 93.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.2578 0.0000 -0.3958 0.8811 0.0000 0.0000 48. (0.00106) RY ( 5) C 2 s( 19.95%)p 1.24( 24.75%)d 2.77( 55.30%) 0.0000 0.0092 0.4466 -0.0005 0.0054 -0.0065 -0.0195 -0.4970 0.0000 0.0000 0.0999 0.0000 0.0000 0.6630 0.3217 49. (0.00068) RY ( 6) C 2 s( 6.31%)p 1.21( 7.61%)d13.63( 86.08%) 0.0000 0.0002 0.2445 -0.0577 -0.0268 0.2004 0.0319 -0.1850 0.0000 0.0000 -0.2857 0.0000 0.0000 0.1637 -0.8674 50. (0.00025) RY ( 7) C 2 s( 0.00%)p 1.00( 3.78%)d25.44( 96.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.1944 0.0000 0.8723 0.4486 0.0000 0.0000 51. (0.00013) RY ( 8) C 2 s( 22.46%)p 0.71( 15.89%)d 2.75( 61.66%) 0.0000 -0.0030 0.3807 0.2822 0.0333 -0.2988 -0.0005 -0.2617 0.0000 0.0000 0.6113 0.0000 0.0000 -0.4453 -0.2111 52. (0.00011) RY ( 9) C 2 s( 80.19%)p 0.02( 1.36%)d 0.23( 18.45%) 0.0000 0.0074 -0.3959 0.8032 -0.0037 -0.0870 0.0062 0.0775 0.0000 0.0000 0.0941 0.0000 0.0000 0.3877 -0.1592 53. (0.00000) RY (10) C 2 s( 44.60%)p 0.32( 14.31%)d 0.92( 41.09%) 54. (0.00217) RY ( 1) O 3 s( 0.00%)p 1.00( 95.71%)d 0.04( 4.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.9783 0.0000 -0.1784 0.1050 0.0000 0.0000 55. (0.00100) RY ( 2) O 3 s( 3.00%)p20.66( 62.00%)d11.67( 35.00%) 0.0000 -0.0015 0.1518 0.0833 -0.0177 0.7756 0.0001 -0.1343 0.0000 0.0000 0.3780 0.0000 0.0000 -0.4533 0.0406 56. (0.00031) RY ( 3) O 3 s( 63.14%)p 0.55( 34.55%)d 0.04( 2.31%) 0.0000 -0.0010 0.7931 0.0486 -0.0009 -0.2620 0.0177 -0.5258 0.0000 0.0000 0.0779 0.0000 0.0000 0.0357 -0.1257 57. (0.00019) RY ( 4) O 3 s( 28.94%)p 2.35( 68.00%)d 0.11( 3.06%) 0.0000 0.0047 0.5378 -0.0076 -0.0192 0.0584 -0.0175 0.8222 0.0000 0.0000 -0.0085 0.0000 0.0000 0.0132 -0.1742 58. (0.00003) RY ( 5) O 3 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 59. (0.00001) RY ( 6) O 3 s( 11.62%)p 1.33( 15.47%)d 6.28( 72.92%) 60. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 3.68%)d26.20( 96.32%) 61. (0.00000) RY ( 8) O 3 s( 13.35%)p 1.25( 16.72%)d 5.24( 69.93%) 62. (0.00000) RY ( 9) O 3 s( 68.84%)p 0.04( 2.92%)d 0.41( 28.25%) 63. (0.00000) RY (10) O 3 s( 11.13%)p 0.08( 0.91%)d 7.90( 87.95%) 64. (0.00247) RY ( 1) C 4 s( 0.05%)p99.99( 94.32%)d99.99( 5.63%) 0.0000 0.0025 0.0204 0.0071 0.0036 -0.0319 0.0130 0.8451 -0.0142 -0.4770 -0.0559 -0.0073 -0.1309 0.0559 0.1814 65. (0.00113) RY ( 2) C 4 s( 1.41%)p59.43( 83.97%)d10.34( 14.62%) 0.0000 -0.0022 0.1161 -0.0253 0.0126 0.9161 0.0063 -0.0132 0.0011 0.0024 -0.2554 -0.2581 -0.0038 0.0288 0.1161 66. (0.00046) RY ( 3) C 4 s( 40.13%)p 1.15( 46.24%)d 0.34( 13.63%) 0.0000 -0.0112 0.6296 -0.0690 -0.0072 0.0469 -0.0108 0.3399 -0.0088 0.5869 0.2557 0.2200 0.1181 0.0785 0.0488 67. (0.00019) RY ( 4) C 4 s( 0.48%)p50.00( 24.02%)d99.99( 75.50%) 0.0000 -0.0075 -0.0427 0.0541 0.0213 -0.2283 -0.0172 0.2529 -0.0042 0.3513 -0.6337 -0.4008 0.1389 0.0394 -0.4146 68. (0.00005) RY ( 5) C 4 s( 54.58%)p 0.57( 31.25%)d 0.26( 14.17%) 69. (0.00002) RY ( 6) C 4 s( 0.84%)p10.53( 8.80%)d99.99( 90.37%) 70. (0.00001) RY ( 7) C 4 s( 7.34%)p 0.40( 2.97%)d12.23( 89.70%) 71. (0.00000) RY ( 8) C 4 s( 9.90%)p 0.06( 0.64%)d 9.04( 89.46%) 72. (0.00000) RY ( 9) C 4 s( 77.62%)p 0.05( 3.68%)d 0.24( 18.70%) 73. (0.00000) RY (10) C 4 s( 7.69%)p 0.57( 4.40%)d11.44( 87.92%) 74. (0.00092) RY ( 1) H 5 s(100.00%) -0.0008 1.0000 75. (0.00106) RY ( 1) H 6 s(100.00%) -0.0005 1.0000 76. (0.00120) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 77. (0.00247) RY ( 1) C 8 s( 0.05%)p99.99( 94.32%)d99.99( 5.63%) 0.0000 0.0025 0.0204 0.0071 0.0036 -0.0319 0.0130 0.8451 0.0142 0.4770 -0.0559 0.0073 0.1309 0.0559 0.1814 78. (0.00113) RY ( 2) C 8 s( 1.41%)p59.43( 83.97%)d10.34( 14.62%) 0.0000 -0.0022 0.1161 -0.0253 0.0126 0.9161 0.0063 -0.0132 -0.0011 -0.0024 -0.2554 0.2581 0.0038 0.0288 0.1161 79. (0.00046) RY ( 3) C 8 s( 40.13%)p 1.15( 46.24%)d 0.34( 13.63%) 0.0000 -0.0112 0.6296 -0.0690 -0.0072 0.0469 -0.0108 0.3399 0.0088 -0.5869 0.2557 -0.2200 -0.1181 0.0785 0.0488 80. (0.00019) RY ( 4) C 8 s( 0.48%)p50.00( 24.02%)d99.99( 75.50%) 0.0000 -0.0075 -0.0427 0.0541 0.0213 -0.2283 -0.0172 0.2529 0.0042 -0.3513 -0.6337 0.4008 -0.1389 0.0394 -0.4146 81. (0.00005) RY ( 5) C 8 s( 54.58%)p 0.57( 31.25%)d 0.26( 14.17%) 82. (0.00002) RY ( 6) C 8 s( 0.84%)p10.53( 8.80%)d99.99( 90.37%) 83. (0.00001) RY ( 7) C 8 s( 7.34%)p 0.40( 2.97%)d12.23( 89.70%) 84. (0.00000) RY ( 8) C 8 s( 9.90%)p 0.06( 0.64%)d 9.04( 89.46%) 85. (0.00000) RY ( 9) C 8 s( 77.62%)p 0.05( 3.68%)d 0.24( 18.70%) 86. (0.00000) RY (10) C 8 s( 7.69%)p 0.57( 4.40%)d11.44( 87.92%) 87. (0.00106) RY ( 1) H 9 s(100.00%) -0.0005 1.0000 88. (0.00092) RY ( 1) H 10 s(100.00%) -0.0008 1.0000 89. (0.00120) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 90. (0.00136) RY ( 1) H 12 s(100.00%) -0.0046 1.0000 91. (0.00136) RY ( 1) H 13 s(100.00%) -0.0046 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 3 -- -- 90.0 338.2 -- -- -- -- 7. LP ( 2) O 3 -- -- 0.5 160.4 -- -- -- -- 8. BD ( 1) C 1- C 2 90.0 69.5 90.0 91.0 21.5 90.0 228.2 21.4 9. BD ( 1) C 1- O 3 90.0 10.0 90.0 354.6 15.4 90.0 209.2 19.2 10. BD ( 1) C 1- H 12 32.6 227.2 31.6 229.0 1.4 -- -- -- 11. BD ( 1) C 1- H 13 147.4 227.2 148.4 229.0 1.4 -- -- -- 12. BD ( 1) C 2- O 3 90.0 308.4 90.0 323.6 15.2 90.0 110.4 18.0 13. BD ( 1) C 2- C 4 31.9 90.0 30.8 89.6 1.2 -- -- -- 14. BD ( 1) C 2- C 8 148.1 90.0 149.2 89.6 1.2 -- -- -- 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 3 34. RY ( 1) C 1 1.98 1.48 0.048 6. LP ( 1) O 3 44. RY ( 1) C 2 4.51 1.62 0.076 7. LP ( 2) O 3 23. BD*( 1) C 1- H 12 5.33 0.73 0.056 7. LP ( 2) O 3 24. BD*( 1) C 1- H 13 5.33 0.73 0.056 7. LP ( 2) O 3 26. BD*( 1) C 2- C 4 5.48 0.67 0.054 7. LP ( 2) O 3 27. BD*( 1) C 2- C 8 5.48 0.67 0.054 7. LP ( 2) O 3 28. BD*( 1) C 4- H 5 0.58 0.72 0.018 7. LP ( 2) O 3 32. BD*( 1) C 8- H 10 0.58 0.72 0.018 7. LP ( 2) O 3 36. RY ( 3) C 1 1.45 2.09 0.049 7. LP ( 2) O 3 47. RY ( 4) C 2 1.09 2.48 0.046 8. BD ( 1) C 1- C 2 22. BD*( 1) C 1- O 3 1.35 0.77 0.029 8. BD ( 1) C 1- C 2 25. BD*( 1) C 2- O 3 0.71 0.77 0.021 8. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 4 0.50 0.91 0.019 8. BD ( 1) C 1- C 2 27. BD*( 1) C 2- C 8 0.50 0.91 0.019 8. BD ( 1) C 1- C 2 30. BD*( 1) C 4- H 7 1.69 0.96 0.036 8. BD ( 1) C 1- C 2 33. BD*( 1) C 8- H 11 1.69 0.96 0.036 8. BD ( 1) C 1- C 2 55. RY ( 2) O 3 0.96 1.79 0.037 9. BD ( 1) C 1- O 3 21. BD*( 1) C 1- C 2 4.17 0.98 0.057 9. BD ( 1) C 1- O 3 25. BD*( 1) C 2- O 3 5.05 0.86 0.059 9. BD ( 1) C 1- O 3 26. BD*( 1) C 2- C 4 2.27 1.00 0.043 9. BD ( 1) C 1- O 3 27. BD*( 1) C 2- C 8 2.27 1.00 0.043 9. BD ( 1) C 1- O 3 48. RY ( 5) C 2 0.55 2.15 0.031 10. BD ( 1) C 1- H 12 25. BD*( 1) C 2- O 3 0.72 0.76 0.021 10. BD ( 1) C 1- H 12 27. BD*( 1) C 2- C 8 2.35 0.90 0.041 10. BD ( 1) C 1- H 12 45. RY ( 2) C 2 0.72 1.53 0.030 11. BD ( 1) C 1- H 13 25. BD*( 1) C 2- O 3 0.72 0.76 0.021 11. BD ( 1) C 1- H 13 26. BD*( 1) C 2- C 4 2.35 0.90 0.041 11. BD ( 1) C 1- H 13 45. RY ( 2) C 2 0.72 1.53 0.030 12. BD ( 1) C 2- O 3 21. BD*( 1) C 1- C 2 2.56 0.99 0.045 12. BD ( 1) C 2- O 3 22. BD*( 1) C 1- O 3 4.81 0.87 0.058 12. BD ( 1) C 2- O 3 23. BD*( 1) C 1- H 12 1.81 1.07 0.039 12. BD ( 1) C 2- O 3 24. BD*( 1) C 1- H 13 1.81 1.07 0.039 12. BD ( 1) C 2- O 3 28. BD*( 1) C 4- H 5 1.34 1.06 0.034 12. BD ( 1) C 2- O 3 32. BD*( 1) C 8- H 10 1.34 1.06 0.034 12. BD ( 1) C 2- O 3 34. RY ( 1) C 1 0.97 1.50 0.034 13. BD ( 1) C 2- C 4 21. BD*( 1) C 1- C 2 0.51 0.92 0.019 13. BD ( 1) C 2- C 4 22. BD*( 1) C 1- O 3 0.59 0.80 0.019 13. BD ( 1) C 2- C 4 24. BD*( 1) C 1- H 13 0.99 1.00 0.028 13. BD ( 1) C 2- C 4 31. BD*( 1) C 8- H 9 1.16 1.00 0.030 13. BD ( 1) C 2- C 4 35. RY ( 2) C 1 0.75 1.78 0.033 13. BD ( 1) C 2- C 4 77. RY ( 1) C 8 0.83 1.32 0.030 14. BD ( 1) C 2- C 8 21. BD*( 1) C 1- C 2 0.51 0.92 0.019 14. BD ( 1) C 2- C 8 22. BD*( 1) C 1- O 3 0.59 0.80 0.019 14. BD ( 1) C 2- C 8 23. BD*( 1) C 1- H 12 0.99 1.00 0.028 14. BD ( 1) C 2- C 8 29. BD*( 1) C 4- H 6 1.16 1.00 0.030 14. BD ( 1) C 2- C 8 35. RY ( 2) C 1 0.75 1.78 0.033 14. BD ( 1) C 2- C 8 64. RY ( 1) C 4 0.83 1.32 0.030 15. BD ( 1) C 4- H 5 25. BD*( 1) C 2- O 3 5.31 0.73 0.056 16. BD ( 1) C 4- H 6 25. BD*( 1) C 2- O 3 0.65 0.73 0.019 16. BD ( 1) C 4- H 6 27. BD*( 1) C 2- C 8 3.32 0.87 0.048 17. BD ( 1) C 4- H 7 21. BD*( 1) C 1- C 2 3.80 0.84 0.050 17. BD ( 1) C 4- H 7 25. BD*( 1) C 2- O 3 0.55 0.73 0.018 18. BD ( 1) C 8- H 9 25. BD*( 1) C 2- O 3 0.65 0.73 0.019 18. BD ( 1) C 8- H 9 26. BD*( 1) C 2- C 4 3.32 0.87 0.048 19. BD ( 1) C 8- H 10 25. BD*( 1) C 2- O 3 5.31 0.73 0.056 20. BD ( 1) C 8- H 11 21. BD*( 1) C 1- C 2 3.80 0.84 0.050 20. BD ( 1) C 8- H 11 25. BD*( 1) C 2- O 3 0.55 0.73 0.018 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22985 2. CR ( 1) C 2 1.99999 -10.24464 3. CR ( 1) O 3 2.00000 -19.14608 4. CR ( 1) C 4 1.99999 -10.18175 5. CR ( 1) C 8 1.99999 -10.18175 6. LP ( 1) O 3 1.98900 -0.58508 44(v),34(v) 7. LP ( 2) O 3 1.92360 -0.27174 26(v),27(v),23(v),24(v) 36(v),47(v),28(r),32(r) 8. BD ( 1) C 1- C 2 1.97239 -0.50957 30(v),33(v),22(g),55(v) 25(g),26(g),27(g) 9. BD ( 1) C 1- O 3 1.97672 -0.59909 25(g),21(g),26(v),27(v) 48(v) 10. BD ( 1) C 1- H 12 1.99150 -0.49696 27(v),25(v),45(v) 11. BD ( 1) C 1- H 13 1.99150 -0.49696 26(v),25(v),45(v) 12. BD ( 1) C 2- O 3 1.97113 -0.61197 22(g),21(g),23(v),24(v) 28(v),32(v),34(v) 13. BD ( 1) C 2- C 4 1.98758 -0.54112 31(v),24(v),77(v),35(v) 22(v),21(g) 14. BD ( 1) C 2- C 8 1.98758 -0.54112 29(v),23(v),64(v),35(v) 22(v),21(g) 15. BD ( 1) C 4- H 5 1.98277 -0.46881 25(v) 16. BD ( 1) C 4- H 6 1.98857 -0.46719 27(v),25(v) 17. BD ( 1) C 4- H 7 1.98630 -0.46586 21(v),25(v) 18. BD ( 1) C 8- H 9 1.98857 -0.46719 26(v),25(v) 19. BD ( 1) C 8- H 10 1.98277 -0.46881 25(v) 20. BD ( 1) C 8- H 11 1.98630 -0.46586 21(v),25(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.02993 0.37603 22. BD*( 1) C 1- O 3 0.01790 0.26050 23. BD*( 1) C 1- H 12 0.02259 0.46069 24. BD*( 1) C 1- H 13 0.02259 0.46069 25. BD*( 1) C 2- O 3 0.05196 0.26136 26. BD*( 1) C 2- C 4 0.02993 0.40288 27. BD*( 1) C 2- C 8 0.02993 0.40288 28. BD*( 1) C 4- H 5 0.00735 0.44423 29. BD*( 1) C 4- H 6 0.00461 0.45629 30. BD*( 1) C 4- H 7 0.00834 0.44803 31. BD*( 1) C 8- H 9 0.00461 0.45629 32. BD*( 1) C 8- H 10 0.00735 0.44423 33. BD*( 1) C 8- H 11 0.00834 0.44803 34. RY ( 1) C 1 0.00432 0.89056 35. RY ( 2) C 1 0.00268 1.23988 36. RY ( 3) C 1 0.00182 1.82201 37. RY ( 4) C 1 0.00068 0.95026 38. RY ( 5) C 1 0.00030 1.86627 39. RY ( 6) C 1 0.00005 1.35351 40. RY ( 7) C 1 0.00001 1.86999 41. RY ( 8) C 1 0.00001 2.23658 42. RY ( 9) C 1 0.00000 2.62235 43. RY (10) C 1 0.00000 2.91348 44. RY ( 1) C 2 0.00761 1.03259 45. RY ( 2) C 2 0.00341 1.03451 46. RY ( 3) C 2 0.00196 1.20218 47. RY ( 4) C 2 0.00177 2.21134 48. RY ( 5) C 2 0.00106 1.54745 49. RY ( 6) C 2 0.00068 2.03983 50. RY ( 7) C 2 0.00025 1.95478 51. RY ( 8) C 2 0.00013 2.09638 52. RY ( 9) C 2 0.00011 3.49239 53. RY (10) C 2 0.00000 2.49169 54. RY ( 1) O 3 0.00217 1.05785 55. RY ( 2) O 3 0.00100 1.28469 56. RY ( 3) O 3 0.00031 1.64596 57. RY ( 4) O 3 0.00019 1.38044 58. RY ( 5) O 3 0.00003 2.05642 59. RY ( 6) O 3 0.00001 1.92956 60. RY ( 7) O 3 0.00000 2.00419 61. RY ( 8) O 3 0.00000 2.20709 62. RY ( 9) O 3 0.00000 3.45516 63. RY (10) O 3 0.00000 2.46175 64. RY ( 1) C 4 0.00247 0.78231 65. RY ( 2) C 4 0.00113 0.90333 66. RY ( 3) C 4 0.00046 1.08307 67. RY ( 4) C 4 0.00019 1.71820 68. RY ( 5) C 4 0.00005 1.59264 69. RY ( 6) C 4 0.00002 1.90608 70. RY ( 7) C 4 0.00001 2.06356 71. RY ( 8) C 4 0.00000 2.13441 72. RY ( 9) C 4 0.00000 3.51809 73. RY (10) C 4 0.00000 2.03318 74. RY ( 1) H 5 0.00092 0.66410 75. RY ( 1) H 6 0.00106 0.66948 76. RY ( 1) H 7 0.00120 0.66850 77. RY ( 1) C 8 0.00247 0.78231 78. RY ( 2) C 8 0.00113 0.90333 79. RY ( 3) C 8 0.00046 1.08307 80. RY ( 4) C 8 0.00019 1.71820 81. RY ( 5) C 8 0.00005 1.59264 82. RY ( 6) C 8 0.00002 1.90608 83. RY ( 7) C 8 0.00001 2.06356 84. RY ( 8) C 8 0.00000 2.13441 85. RY ( 9) C 8 0.00000 3.51809 86. RY (10) C 8 0.00000 2.03318 87. RY ( 1) H 9 0.00106 0.66948 88. RY ( 1) H 10 0.00092 0.66410 89. RY ( 1) H 11 0.00120 0.66850 90. RY ( 1) H 12 0.00136 0.62610 91. RY ( 1) H 13 0.00136 0.62610 ------------------------------- Total Lewis 39.70625 ( 99.2656%) Valence non-Lewis 0.24543 ( 0.6136%) Rydberg non-Lewis 0.04833 ( 0.1208%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05691276 1 1 0 29 0 1.000 1.000 2 22/30 0.05482193 22 39 0 0 0 0.057 0.026 QPNRT(22/30): D(0)=0.05691276; D(w)=0.05482193; dbmax=0.057; dbrms=0.026 Timing(sec): search=0.28; Gram matrix=0.02; minimize=0.00; other=0.13 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 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 1 0 0 0 1 0 0 0 0 0 3. O 1 1 2 0 0 0 0 0 0 0 0 0 0 4. C 0 1 0 0 1 1 1 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 8. C 0 1 0 0 0 0 0 0 1 1 1 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 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 71.78 2 6.59 C 1- C 2, ( C 1- O 3), ( C 2- O 3), O 3 3 2.52 C 1- O 3, ( C 1- H 12), ( O 3), H 12 4 2.52 C 1- O 3, ( C 1- H 13), ( O 3), H 13 5 2.40 ( C 1- C 2), ( C 1- O 3), C 2- O 3, C 1 6 1.37 ( C 1- C 2), C 2- C 8, ( C 8- H 11), H 11 7 1.37 ( C 1- C 2), C 2- C 4, ( C 4- H 7), H 7 8 1.22 C 2- C 4, ( C 2- C 8), ( C 4- H 6), H 6 9 1.22 ( C 2- C 4), C 2- C 8, ( C 8- H 9), H 9 10 1.12 ( C 1- C 2), C 1- O 3, ( C 2- O 3), C 2 11 1.06 ( C 2- C 4), C 2- C 8, ( C 8- H 9), C 4 12 1.06 C 2- C 4, ( C 2- C 8), ( C 4- H 6), C 8 13 0.79 C 1- C 2, ( C 1- H 13), ( C 2- C 4), C 4 14 0.79 C 1- C 2, ( C 1- H 12), ( C 2- C 8), C 8 15 0.77 C 2- O 3, ( C 2- C 8), ( O 3), C 8 16 0.77 C 2- O 3, ( C 2- C 4), ( O 3), C 4 17 0.57 ( C 2- O 3), C 2- C 8, ( C 8- H 10), O 3 18 0.57 ( C 2- O 3), C 2- C 4, ( C 4- H 5), O 3 19 0.41 ( C 2- O 3), C 2- C 8, ( C 8- H 10), H 10 20 0.41 ( C 2- O 3), C 2- C 4, ( C 4- H 5), H 5 21 0.35 ( C 1- C 2), C 2- C 8, ( C 8- H 11), C 1 22 0.35 ( C 1- C 2), C 2- C 4, ( C 4- H 7), C 1 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0309 1.0123 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9862 0.6279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0261 0.3438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0123 0.0112 0.9429 1.0112 0.0000 0.0000 0.0000 1.0112 0.0000 c 0.9862 --- 0.6105 0.9608 0.0000 0.0000 0.0000 0.9608 0.0000 i 0.0261 --- 0.3324 0.0505 0.0000 0.0000 0.0000 0.0505 0.0000 3. O t 0.9717 0.9429 2.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6279 0.6105 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3438 0.3324 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 1.0112 0.0000 0.0263 0.9903 0.9772 0.9828 0.0000 0.0000 c 0.0000 0.9608 0.0000 --- 0.7565 0.7394 0.7463 0.0000 0.0000 i 0.0000 0.0505 0.0000 --- 0.2337 0.2378 0.2365 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9903 0.0041 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7565 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2337 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9772 0.0000 0.0122 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7394 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2378 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 0.0137 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7463 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2365 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 1.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.9772 c 0.0000 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7394 i 0.0000 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2378 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9772 0.0122 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7565 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2337 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7463 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2365 0.0000 12. H t 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2139 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 0.9669 0.9669 c 0.0000 0.0000 0.7529 0.7529 i 0.0000 0.0000 0.2139 0.2139 2. 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 3. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. 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 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. C t 0.9903 0.9828 0.0000 0.0000 c 0.7565 0.7463 0.0000 0.0000 i 0.2337 0.2365 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 0.0041 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 0.0137 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 0.0252 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 0.0252 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9177 3.1199 0.7978 7.8972 2. C 3.9776 3.5183 0.4594 7.9776 3. O 1.9145 1.2384 0.6762 7.8518 4. C 3.9615 3.2031 0.7585 7.9757 5. H 0.9903 0.7565 0.2337 1.9887 6. H 0.9772 0.7394 0.2378 1.9788 7. H 0.9828 0.7463 0.2365 1.9931 8. C 3.9615 3.2031 0.7585 7.9757 9. H 0.9772 0.7394 0.2378 1.9788 10. H 0.9903 0.7565 0.2337 1.9887 11. H 0.9828 0.7463 0.2365 1.9931 12. H 0.9669 0.7529 0.2139 1.9841 13. H 0.9669 0.7529 0.2139 1.9841 $NRTSTR STR ! Wgt=71.78%; rhoNL=0.29375; D(0)=0.05691 LONE 3 2 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=6.59%; rhoNL=1.99176; D(0)=0.14798 LONE 3 3 END BOND D 1 2 S 1 12 S 1 13 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.52%; rhoNL=1.53815; D(0)=0.13005 LONE 3 1 12 1 END BOND S 1 2 D 1 3 S 1 13 S 2 3 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.52%; rhoNL=1.53815; D(0)=0.13005 LONE 3 1 13 1 END BOND S 1 2 D 1 3 S 1 12 S 2 3 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.40%; rhoNL=1.88604; D(0)=0.14400 LONE 1 1 3 2 END BOND S 1 12 S 1 13 D 2 3 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.37%; rhoNL=2.21105; D(0)=0.15591 LONE 3 2 11 1 END BOND S 1 3 S 1 12 S 1 13 S 2 3 S 2 4 D 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 END END STR ! Wgt=1.37%; rhoNL=2.21105; D(0)=0.15591 LONE 3 2 7 1 END BOND S 1 3 S 1 12 S 1 13 S 2 3 D 2 4 S 2 8 S 4 5 S 4 6 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.22%; rhoNL=2.24299; D(0)=0.15703 LONE 3 2 6 1 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.22%; rhoNL=2.24299; D(0)=0.15703 LONE 3 2 9 1 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 D 2 8 S 4 5 S 4 6 S 4 7 S 8 10 S 8 11 END END STR ! Wgt=1.12%; rhoNL=1.86259; D(0)=0.14311 LONE 2 1 3 2 END BOND D 1 3 S 1 12 S 1 13 S 2 4 S 2 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.06%; rhoNL=2.00355; D(0)=0.14842 LONE 3 2 4 1 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 D 2 8 S 4 5 S 4 6 S 4 7 S 8 10 S 8 11 END END STR ! Wgt=1.06%; rhoNL=2.00355; D(0)=0.14842 LONE 3 2 8 1 END BOND S 1 2 S 1 3 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 7 S 8 9 S 8 10 S 8 11 END END $END NBO analysis completed in 0.68 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52300235 words (399.02 MB) Maximum scratch memory used by G16NBO was 21320 words (0.16 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513686/Gau-1542.EUF" Read unf file /scratch/webmo-13362/513686/Gau-1542.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8O 2,2-dimethyl oxirane NAtoms= 13 NBasis= 91 NBsUse= 91 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -232.429114423 dipole= -0.672587051115 0.384061128326 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\11-Aug-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H8O 2,2-dimethyl oxirane\\0,1\C\C,1,1.472897106\O,1,1.434101495,2,5 9.50602471\C,2,1.514800815,1,119.7158874,3,-102.3075262,0\H,4,1.096777 949,2,110.9452945,1,-95.20166389,0\H,4,1.093947004,2,110.7870581,1,25. 53068863,0\H,4,1.096668678,2,110.4247001,1,145.2950218,0\C,2,1.5148008 15,1,119.7158874,3,102.3075262,0\H,8,1.093947004,2,110.7870581,1,-25.5 3068863,0\H,8,1.096777949,2,110.9452945,1,95.20166389,0\H,8,1.09666867 8,2,110.4247001,1,-145.2950218,0\H,1,1.091105558,2,119.8907387,3,103.6 156749,0\H,1,1.091105558,2,119.8907387,3,-103.6156749,0\\Version=ES64L -G16RevC.01\State=1-A'\HF=-232.4291144\RMSD=1.563e-09\Dipole=-0.764449 ,0.,0.124475\Quadrupole=-2.2103437,0.8293584,1.3809853,0.,1.0798875,0. \PG=CS [SG(C2O1),X(C2H8)]\\@ The archive entry for this job was punched. THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 12:05:33 2020.