Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351816/Gau-26901.inp" -scrdir="/scratch/webmo-13362/351816/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26902. 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. 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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 25-Mar-2019 ****************************************** ------------------------------------------------------------------ #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; ----------------------- C3H6O acetone enol Cs 1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.49947 B2 1.3382 B3 1.08768 B4 1.08313 B5 1.37187 B6 0.97087 B7 1.09655 B8 1.09232 B9 1.09655 A1 125.37325 A2 122.06067 A3 120.7819 A4 110.58893 A5 108.56315 A6 110.35816 A7 111.11062 A8 110.35816 D1 180. D2 0. D3 180. D4 180. D5 -120.90433 D6 0. D7 120.90433 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 1.499470 3 6 0 1.091163 0.000000 2.274153 4 1 0 1.028313 0.000000 3.360019 5 1 0 2.081840 0.000000 1.836285 6 8 0 -1.284245 0.000000 1.981903 7 1 0 -1.249926 0.000000 2.952166 8 1 0 -0.528018 0.882102 -0.381478 9 1 0 1.019008 0.000000 -0.393419 10 1 0 -0.528018 -0.882102 -0.381478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499470 0.000000 3 C 2.522381 1.338196 0.000000 4 H 3.513852 2.125810 1.087684 0.000000 5 H 2.775968 2.108910 1.083129 1.852480 0.000000 6 O 2.361615 1.371870 2.393319 2.692049 3.369233 7 H 3.205870 1.916414 2.437293 2.314458 3.513667 8 H 1.096555 2.143565 3.232989 4.147175 3.536655 9 H 1.092317 2.149746 2.668548 3.753450 2.470060 10 H 1.096555 2.143565 3.232989 4.147175 3.536655 6 7 8 9 10 6 O 0.000000 7 H 0.970870 0.000000 8 H 2.633544 3.523129 0.000000 9 H 3.308645 4.042401 1.780880 0.000000 10 H 2.633544 3.523129 1.764204 1.780880 0.000000 Stoichiometry C3H6O Framework group CS[SG(C3H4O),X(H2)] Deg. of freedom 16 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 -0.909834 -1.093845 0.000000 2 6 0 0.000000 0.098049 0.000000 3 6 0 -0.397286 1.375912 0.000000 4 1 0 0.311544 2.200907 0.000000 5 1 0 -1.450437 1.628975 0.000000 6 8 0 1.313543 -0.297718 0.000000 7 1 0 1.874991 0.494346 0.000000 8 1 0 -0.721594 -1.717458 0.882102 9 1 0 -1.958536 -0.788261 0.000000 10 1 0 -0.721594 -1.717458 -0.882102 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0684291 9.0396549 4.9082818 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 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 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 **** 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 **** There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0990281609 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 72 RedAO= T EigKep= 5.47D-03 NBF= 54 18 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 54 18 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5340810. 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) = -193.128534934 A.U. after 13 cycles NFock= 13 Conv=0.90D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17135 -10.24417 -10.18276 -10.16207 -1.05019 Alpha occ. eigenvalues -- -0.77080 -0.68967 -0.58522 -0.48739 -0.45621 Alpha occ. eigenvalues -- -0.42786 -0.39448 -0.36836 -0.35743 -0.35435 Alpha occ. eigenvalues -- -0.22056 Alpha virt. eigenvalues -- 0.04517 0.07061 0.12819 0.13910 0.16207 Alpha virt. eigenvalues -- 0.18529 0.19140 0.24010 0.30757 0.38594 Alpha virt. eigenvalues -- 0.52442 0.53087 0.56556 0.61498 0.63540 Alpha virt. eigenvalues -- 0.65925 0.67417 0.67980 0.75389 0.81736 Alpha virt. eigenvalues -- 0.85623 0.87511 0.89961 0.93727 0.96587 Alpha virt. eigenvalues -- 0.96990 1.00392 1.10185 1.16383 1.17528 Alpha virt. eigenvalues -- 1.36529 1.40052 1.41946 1.62185 1.70004 Alpha virt. eigenvalues -- 1.73923 1.81390 1.87336 1.92029 1.95134 Alpha virt. eigenvalues -- 1.95756 2.15364 2.19107 2.24203 2.34568 Alpha virt. eigenvalues -- 2.40735 2.42655 2.47708 2.52973 2.73301 Alpha virt. eigenvalues -- 2.90462 3.02285 3.87073 4.11813 4.21424 Alpha virt. eigenvalues -- 4.49928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17135 -10.24417 -10.18276 -10.16207 -1.05019 1 1 C 1S 0.00003 0.00197 0.99290 0.00015 -0.01465 2 2S 0.00021 -0.00020 0.05021 -0.00015 0.02689 3 2PX 0.00008 -0.00017 0.00011 0.00001 0.01796 4 2PY -0.00002 -0.00020 0.00007 -0.00003 0.01244 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00059 0.00455 -0.01800 0.00058 0.00816 7 3PX -0.00018 0.00041 -0.00086 0.00023 0.01053 8 3PY -0.00032 0.00252 -0.00108 0.00019 -0.00586 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00042 -0.00914 0.00001 0.00323 11 4YY -0.00004 -0.00021 -0.00923 0.00005 0.00110 12 4ZZ 0.00005 -0.00016 -0.00915 -0.00007 -0.00041 13 4XY -0.00001 -0.00024 -0.00003 0.00003 0.00374 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.99288 -0.00224 -0.00535 -0.08033 17 2S 0.00022 0.04859 -0.00031 -0.00076 0.15241 18 2PX 0.00037 0.00089 0.00009 0.00010 0.11205 19 2PY -0.00015 -0.00045 0.00019 -0.00044 -0.02679 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00103 -0.01346 0.00392 0.00471 0.04430 22 3PX -0.00251 0.00477 -0.00261 -0.00036 -0.03298 23 3PY 0.00093 -0.00104 -0.00224 0.00255 0.00680 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00853 -0.00034 -0.00025 0.01792 26 4YY 0.00004 -0.00883 -0.00039 -0.00032 -0.00893 27 4ZZ -0.00004 -0.00943 -0.00013 -0.00010 -0.01318 28 4XY -0.00005 -0.00033 -0.00012 0.00003 -0.00782 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00485 -0.00021 0.99268 -0.01680 32 2S 0.00011 -0.00038 -0.00018 0.04946 0.03155 33 2PX -0.00007 -0.00006 0.00006 0.00008 0.01450 34 2PY 0.00002 0.00036 0.00005 -0.00012 -0.02161 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00101 0.00588 0.00047 -0.01360 0.00567 37 3PX 0.00090 -0.00106 0.00067 -0.00058 0.02289 38 3PY 0.00063 -0.00313 -0.00013 0.00118 0.00487 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00005 -0.00030 0.00004 -0.00948 0.00080 41 4YY -0.00006 -0.00023 0.00004 -0.00924 0.00290 42 4ZZ 0.00002 -0.00021 -0.00011 -0.00982 -0.00203 43 4XY 0.00002 0.00008 -0.00008 -0.00008 -0.00367 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00009 0.00003 -0.00005 -0.00031 0.00496 47 2S -0.00026 0.00083 -0.00007 0.00222 -0.00393 48 5 H 1S 0.00013 -0.00025 0.00001 -0.00033 0.00484 49 2S 0.00039 -0.00068 0.00016 0.00208 0.00924 50 6 O 1S 0.99273 0.00003 -0.00007 0.00000 -0.20240 51 2S 0.02580 0.00059 -0.00035 -0.00003 0.44601 52 2PX -0.00020 0.00005 0.00010 0.00000 -0.04955 53 2PY 0.00100 -0.00002 0.00003 0.00001 0.10660 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01290 -0.00257 0.00138 -0.00019 0.44855 56 3PX -0.00093 0.00178 -0.00069 -0.00007 -0.02922 57 3PY 0.00005 -0.00053 0.00007 -0.00018 0.05412 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00810 -0.00065 -0.00005 0.00009 0.01028 60 4YY -0.00817 0.00031 -0.00016 0.00005 0.01028 61 4ZZ -0.00812 0.00057 -0.00031 -0.00004 -0.01190 62 4XY -0.00001 0.00029 -0.00001 -0.00004 0.00516 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00042 0.00011 0.00002 0.00001 0.12333 66 2S -0.00104 -0.00011 0.00028 0.00009 -0.00146 67 8 H 1S 0.00008 -0.00017 -0.00001 -0.00001 0.00538 68 2S 0.00000 0.00043 0.00278 0.00000 0.00025 69 9 H 1S 0.00003 -0.00019 -0.00003 -0.00004 0.00444 70 2S -0.00013 -0.00052 0.00271 0.00002 0.00313 71 10 H 1S 0.00008 -0.00017 -0.00001 -0.00001 0.00538 72 2S 0.00000 0.00043 0.00278 0.00000 0.00025 6 7 8 9 10 O O O O O Eigenvalues -- -0.77080 -0.68967 -0.58522 -0.48739 -0.45621 1 1 C 1S -0.12683 0.13148 -0.06951 -0.00966 -0.01996 2 2S 0.24239 -0.25724 0.13477 0.02034 0.03816 3 2PX 0.02755 -0.00770 -0.11916 0.03099 -0.06281 4 2PY 0.05174 0.03072 -0.06724 -0.15209 -0.20215 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.20563 -0.24299 0.15545 0.02200 0.06637 7 3PX -0.00260 -0.00236 -0.04481 0.03492 -0.04034 8 3PY 0.00873 0.01743 -0.01516 -0.06761 -0.08598 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00095 -0.00205 -0.00081 -0.00236 11 4YY 0.00388 0.00521 -0.00267 -0.00708 -0.00394 12 4ZZ -0.00227 -0.00280 0.00322 0.00733 0.00934 13 4XY 0.00266 0.00383 -0.01096 -0.00439 -0.00613 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.13257 -0.03585 0.08697 0.08001 -0.00111 17 2S 0.26967 0.07467 -0.18801 -0.17733 0.00124 18 2PX -0.10498 0.00040 -0.15551 0.15486 0.21784 19 2PY 0.01658 0.23129 0.10723 -0.14371 0.15322 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.16340 0.03515 -0.16655 -0.11865 -0.01733 22 3PX -0.02389 -0.00276 -0.01117 0.03753 0.06452 23 3PY -0.00630 0.03570 0.01092 -0.00799 0.04869 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.01174 -0.00857 -0.00251 0.00846 0.00120 26 4YY 0.00894 0.00106 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0.05934 67 8 H 1S 0.00000 0.21064 68 2S -0.00017 0.10372 0.13961 69 9 H 1S -0.00001 -0.00040 -0.00563 0.21192 70 2S -0.00028 -0.00583 -0.01434 0.10355 0.13016 71 10 H 1S 0.00000 -0.00040 -0.00644 -0.00040 -0.00583 72 2S -0.00017 -0.00644 -0.02101 -0.00563 -0.01434 71 72 71 10 H 1S 0.21064 72 2S 0.10372 0.13961 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67894 3 2PX 0.71684 4 2PY 0.70793 5 2PZ 0.72321 6 3S 0.63441 7 3PX 0.32798 8 3PY 0.31627 9 3PZ 0.37203 10 4XX 0.00522 11 4YY -0.00240 12 4ZZ 0.00509 13 4XY 0.00725 14 4XZ 0.00171 15 4YZ 0.01166 16 2 C 1S 1.99189 17 2S 0.72206 18 2PX 0.61666 19 2PY 0.79504 20 2PZ 0.57382 21 3S 0.37247 22 3PX 0.04751 23 3PY 0.09407 24 3PZ 0.35517 25 4XX 0.00671 26 4YY 0.00383 27 4ZZ -0.02618 28 4XY 0.02176 29 4XZ 0.01227 30 4YZ 0.01112 31 3 C 1S 1.99160 32 2S 0.68561 33 2PX 0.72363 34 2PY 0.73622 35 2PZ 0.63815 36 3S 0.58013 37 3PX 0.30131 38 3PY 0.22706 39 3PZ 0.54862 40 4XX 0.01487 41 4YY 0.00663 42 4ZZ -0.02628 43 4XY 0.01066 44 4XZ 0.00049 45 4YZ 0.00417 46 4 H 1S 0.52809 47 2S 0.35344 48 5 H 1S 0.52667 49 2S 0.33527 50 6 O 1S 1.99235 51 2S 0.90216 52 2PX 0.83957 53 2PY 0.97411 54 2PZ 1.11517 55 3S 0.98568 56 3PX 0.44557 57 3PY 0.59318 58 3PZ 0.74016 59 4XX 0.01427 60 4YY 0.00768 61 4ZZ -0.01318 62 4XY 0.01301 63 4XZ 0.00312 64 4YZ 0.00239 65 7 H 1S 0.47562 66 2S 0.12164 67 8 H 1S 0.52237 68 2S 0.30939 69 9 H 1S 0.52623 70 2S 0.31524 71 10 H 1S 0.52237 72 2S 0.30939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148302 0.398769 -0.071333 0.005764 -0.006675 -0.072739 2 C 0.398769 4.375122 0.658028 -0.027932 -0.010762 0.312119 3 C -0.071333 0.658028 5.213619 0.354260 0.355290 -0.060182 4 H 0.005764 -0.027932 0.354260 0.587803 -0.038400 -0.007017 5 H -0.006675 -0.010762 0.355290 -0.038400 0.555830 0.003383 6 O -0.072739 0.312119 -0.060182 -0.007017 0.003383 8.197573 7 H 0.008460 -0.024433 -0.006397 0.007327 -0.000102 0.235032 8 H 0.359872 -0.027389 0.000242 -0.000185 0.000142 0.002057 9 H 0.367702 -0.027941 -0.000901 0.000091 0.003098 0.002945 10 H 0.359872 -0.027389 0.000242 -0.000185 0.000142 0.002057 7 8 9 10 1 C 0.008460 0.359872 0.367702 0.359872 2 C -0.024433 -0.027389 -0.027941 -0.027389 3 C -0.006397 0.000242 -0.000901 0.000242 4 H 0.007327 -0.000185 0.000091 -0.000185 5 H -0.000102 0.000142 0.003098 0.000142 6 O 0.235032 0.002057 0.002945 0.002057 7 H 0.378025 -0.000179 -0.000296 -0.000179 8 H -0.000179 0.557686 -0.026203 -0.034286 9 H -0.000296 -0.026203 0.549183 -0.026203 10 H -0.000179 -0.034286 -0.026203 0.557686 Mulliken charges: 1 1 C -0.497995 2 C 0.401808 3 C -0.442867 4 H 0.118474 5 H 0.138054 6 O -0.615227 7 H 0.402740 8 H 0.168243 9 H 0.158526 10 H 0.168243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002983 2 C 0.401808 3 C -0.186339 6 O -0.212487 Electronic spatial extent (au): = 287.6980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1105 Y= 0.5961 Z= 0.0000 Tot= 0.6062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9816 YY= -24.2456 ZZ= -26.4434 XY= 3.2658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2420 YY= -0.0221 ZZ= -2.2199 XY= 3.2658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5396 YYY= -1.2958 ZZZ= 0.0000 XYY= 2.7589 XXY= 5.8540 XXZ= 0.0000 XZZ= 2.4885 YZZ= -3.1865 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2390 YYYY= -183.8003 ZZZZ= -31.9685 XXXY= -0.2678 XXXZ= 0.0000 YYYX= -5.1755 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6658 XXZZ= -32.0421 YYZZ= -37.5048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1560 N-N= 1.200990281609D+02 E-N=-6.901853658433D+02 KE= 1.913267371702D+02 Symmetry A' KE= 1.826572742603D+02 Symmetry A" KE= 8.669462909852D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171352 29.026961 2 O -10.244170 15.885078 3 O -10.182761 15.881318 4 O -10.162073 15.878108 5 O -1.050187 2.541057 6 O -0.770801 1.618730 7 O -0.689675 1.456284 8 O -0.585218 1.745371 9 O -0.487386 1.415996 10 O -0.456212 1.339743 11 O -0.427856 1.098880 12 O -0.394476 1.206924 13 O -0.368360 1.302237 14 O -0.357428 2.030831 15 O -0.354352 1.761441 16 O -0.220560 1.474410 17 V 0.045168 1.498343 18 V 0.070607 1.188403 19 V 0.128191 1.028434 20 V 0.139103 1.136739 21 V 0.162068 1.097854 22 V 0.185287 1.019832 23 V 0.191401 1.108438 24 V 0.240101 1.991165 25 V 0.307566 1.793375 26 V 0.385940 1.313206 27 V 0.524425 1.976483 28 V 0.530873 1.856762 29 V 0.565564 2.101455 30 V 0.614983 2.158713 31 V 0.635401 1.951157 32 V 0.659246 2.159173 33 V 0.674170 2.251547 34 V 0.679796 2.054285 35 V 0.753892 2.492149 36 V 0.817355 2.799580 37 V 0.856228 2.751026 38 V 0.875110 2.498949 39 V 0.899613 2.603474 40 V 0.937267 2.705383 41 V 0.965871 2.687139 42 V 0.969899 3.431892 43 V 1.003916 2.852428 44 V 1.101847 2.508978 45 V 1.163832 2.345814 46 V 1.175285 2.629297 47 V 1.365287 2.543472 48 V 1.400520 2.712343 49 V 1.419462 2.550224 50 V 1.621853 2.875154 51 V 1.700038 2.824327 52 V 1.739234 2.816920 53 V 1.813896 3.271226 54 V 1.873365 3.048994 55 V 1.920286 3.343870 56 V 1.951345 3.138920 57 V 1.957565 3.313565 58 V 2.153638 3.495474 59 V 2.191065 3.501859 60 V 2.242027 3.665091 61 V 2.345683 3.778543 62 V 2.407346 3.684493 63 V 2.426546 3.961392 64 V 2.477076 3.974447 65 V 2.529726 3.784924 66 V 2.733012 4.645582 67 V 2.904616 4.813002 68 V 3.022853 4.753630 69 V 3.870734 10.676513 70 V 4.118129 10.121378 71 V 4.214235 10.162213 72 V 4.499276 10.186180 Total kinetic energy from orbitals= 1.913267371702D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/351816/Gau-26902.EIn" output file "/scratch/webmo-13362/351816/Gau-26902.EOu" message file "/scratch/webmo-13362/351816/Gau-26902.EMs" fchk file "/scratch/webmo-13362/351816/Gau-26902.EFC" mat. el file "/scratch/webmo-13362/351816/Gau-26902.EUF" Writing Wrt12E file "/scratch/webmo-13362/351816/Gau-26902.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 2628 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: C3H6O acetone enol Cs 1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18273 2 C 1 s Val( 2s) 1.11577 -0.18790 3 C 1 s Ryd( 3s) 0.00023 1.27333 4 C 1 s Ryd( 4s) 0.00002 4.24394 5 C 1 px Val( 2p) 1.19143 -0.07533 6 C 1 px Ryd( 3p) 0.00220 0.63095 7 C 1 py Val( 2p) 1.15497 -0.07078 8 C 1 py Ryd( 3p) 0.00121 0.58014 9 C 1 pz Val( 2p) 1.25104 -0.08760 10 C 1 pz Ryd( 3p) 0.00025 0.62864 11 C 1 dxy Ryd( 3d) 0.00088 2.15057 12 C 1 dxz Ryd( 3d) 0.00029 1.79718 13 C 1 dyz Ryd( 3d) 0.00140 2.14533 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.08330 15 C 1 dz2 Ryd( 3d) 0.00096 2.09748 16 C 2 s Cor( 1s) 2.00000 -10.24413 17 C 2 s Val( 2s) 0.86261 -0.08901 18 C 2 s Ryd( 3s) 0.00088 1.11741 19 C 2 s Ryd( 4s) 0.00014 4.05571 20 C 2 px Val( 2p) 0.75124 0.00957 21 C 2 px Ryd( 3p) 0.00536 0.84705 22 C 2 py Val( 2p) 1.06681 0.00330 23 C 2 py Ryd( 3p) 0.00547 0.83486 24 C 2 pz Val( 2p) 0.96002 -0.09937 25 C 2 pz Ryd( 3p) 0.00187 0.63987 26 C 2 dxy Ryd( 3d) 0.00156 2.44720 27 C 2 dxz Ryd( 3d) 0.00143 1.95025 28 C 2 dyz Ryd( 3d) 0.00125 1.96666 29 C 2 dx2y2 Ryd( 3d) 0.00163 2.40546 30 C 2 dz2 Ryd( 3d) 0.00061 2.25953 31 C 3 s Cor( 1s) 2.00000 -10.16205 32 C 3 s Val( 2s) 1.05451 -0.12552 33 C 3 s Ryd( 3s) 0.00039 1.50980 34 C 3 s Ryd( 4s) 0.00002 3.61891 35 C 3 px Val( 2p) 1.21442 -0.03694 36 C 3 px Ryd( 3p) 0.00301 0.92514 37 C 3 py Val( 2p) 1.12643 -0.00930 38 C 3 py Ryd( 3p) 0.00225 0.60732 39 C 3 pz Val( 2p) 1.17032 -0.10422 40 C 3 pz Ryd( 3p) 0.00207 0.59465 41 C 3 dxy Ryd( 3d) 0.00107 2.28539 42 C 3 dxz Ryd( 3d) 0.00008 1.72303 43 C 3 dyz Ryd( 3d) 0.00074 1.91432 44 C 3 dx2y2 Ryd( 3d) 0.00102 2.28670 45 C 3 dz2 Ryd( 3d) 0.00105 2.12993 46 H 4 s Val( 1s) 0.78782 0.09352 47 H 4 s Ryd( 2s) 0.00081 0.63685 48 H 5 s Val( 1s) 0.77070 0.11181 49 H 5 s Ryd( 2s) 0.00051 0.63545 50 O 6 s Cor( 1s) 2.00000 -19.17131 51 O 6 s Val( 2s) 1.67104 -0.72962 52 O 6 s Ryd( 3s) 0.00057 1.85975 53 O 6 s Ryd( 4s) 0.00004 3.58699 54 O 6 px Val( 2p) 1.44646 -0.28578 55 O 6 px Ryd( 3p) 0.00163 1.14834 56 O 6 py Val( 2p) 1.70190 -0.31049 57 O 6 py Ryd( 3p) 0.00118 1.22780 58 O 6 pz Val( 2p) 1.87166 -0.30482 59 O 6 pz Ryd( 3p) 0.00127 0.96729 60 O 6 dxy Ryd( 3d) 0.00253 2.31783 61 O 6 dxz Ryd( 3d) 0.00055 1.91554 62 O 6 dyz Ryd( 3d) 0.00183 1.76649 63 O 6 dx2y2 Ryd( 3d) 0.00226 2.26063 64 O 6 dz2 Ryd( 3d) 0.00181 2.14805 65 H 7 s Val( 1s) 0.51352 0.13632 66 H 7 s Ryd( 2s) 0.00169 0.65147 67 H 8 s Val( 1s) 0.75038 0.09967 68 H 8 s Ryd( 2s) 0.00145 0.66134 69 H 9 s Val( 1s) 0.75645 0.10122 70 H 9 s Ryd( 2s) 0.00054 0.66258 71 H 10 s Val( 1s) 0.75038 0.09967 72 H 10 s Ryd( 2s) 0.00145 0.66134 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.72133 1.99999 4.71321 0.00812 6.72133 C 2 0.33912 2.00000 3.64068 0.02021 5.66088 C 3 -0.57739 2.00000 4.56569 0.01171 6.57739 H 4 0.21137 0.00000 0.78782 0.00081 0.78863 H 5 0.22880 0.00000 0.77070 0.00051 0.77120 O 6 -0.70472 2.00000 6.69105 0.01366 8.70472 H 7 0.48480 0.00000 0.51352 0.00169 0.51520 H 8 0.24817 0.00000 0.75038 0.00145 0.75183 H 9 0.24301 0.00000 0.75645 0.00054 0.75699 H 10 0.24817 0.00000 0.75038 0.00145 0.75183 ==================================================================== * Total * 0.00000 7.99998 23.93988 0.06013 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 23.93988 ( 99.7495% of 24) Natural Minimal Basis 31.93987 ( 99.8121% of 32) Natural Rydberg Basis 0.06013 ( 0.1879% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.60) C 2 [core]2s( 0.86)2p( 2.78)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.05)2p( 3.51)3p( 0.01) H 4 1s( 0.79) H 5 1s( 0.77) O 6 [core]2s( 1.67)2p( 5.02)3d( 0.01) H 7 1s( 0.51) H 8 1s( 0.75) H 9 1s( 0.76) H 10 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.01677 0.98323 4 10 0 2 1 1 2 2 1.87 31.69981 0.30019 4 10 0 2 0 1 3 2 1.51 31.69981 0.30019 4 10 0 2 0 1 4 2 1.48 31.19475 0.80525 4 9 0 3 0 2 5 2 1.87 31.69981 0.30019 4 10 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.69982 ( 98.749% of 24) ================== ============================= Total Lewis 31.69981 ( 99.062% of 32) ----------------------------------------------------- Valence non-Lewis 0.26829 ( 0.838% of 32) Rydberg non-Lewis 0.03190 ( 0.100% of 32) ================== ============================= Total non-Lewis 0.30019 ( 0.938% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) 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. (2.00000) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98074) LP ( 1) O 6 s( 45.59%)p 1.19( 54.33%)d 0.00( 0.08%) 0.0000 0.6752 0.0068 -0.0006 0.2941 -0.0007 -0.6759 0.0069 0.0000 0.0000 0.0188 0.0000 0.0000 0.0181 0.0085 6. (1.87404) LP ( 2) O 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0094 0.0000 -0.0151 0.0309 0.0000 0.0000 7. (1.98092) BD ( 1) C 1- C 2 ( 50.22%) 0.7087* C 1 s( 28.32%)p 2.53( 71.62%)d 0.00( 0.06%) 0.0000 0.5320 -0.0107 0.0023 0.5090 0.0091 0.6760 0.0060 0.0000 0.0000 0.0216 0.0000 0.0000 -0.0050 -0.0121 ( 49.78%) 0.7055* C 2 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 0.5814 0.0116 -0.0011 -0.4939 0.0143 -0.6459 0.0043 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0095 -0.0118 8. (1.97998) BD ( 1) C 1- H 8 ( 62.40%) 0.7899* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 0.4864 0.0035 -0.0007 0.1454 -0.0112 -0.4918 -0.0046 0.7067 -0.0045 -0.0048 0.0096 -0.0214 -0.0057 0.0143 ( 37.60%) 0.6132* H 8 s(100.00%) 1.0000 0.0021 9. (1.98624) BD ( 1) C 1- H 9 ( 62.03%) 0.7876* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 0.4935 0.0014 -0.0008 -0.8351 -0.0008 0.2409 -0.0140 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0187 -0.0153 ( 37.97%) 0.6162* H 9 s(100.00%) 1.0000 -0.0002 10. (1.97998) BD ( 1) C 1- H 10 ( 62.40%) 0.7899* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 0.4864 0.0035 -0.0007 0.1454 -0.0112 -0.4918 -0.0046 -0.7067 0.0045 -0.0048 -0.0096 0.0214 -0.0057 0.0143 ( 37.60%) 0.6132* H 10 s(100.00%) 1.0000 0.0021 11. (1.99207) BD ( 1) C 2- C 3 ( 51.02%) 0.7143* C 2 s( 42.14%)p 1.37( 57.81%)d 0.00( 0.05%) 0.0000 0.6491 -0.0018 -0.0007 -0.1960 -0.0017 0.7345 0.0155 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0183 -0.0115 ( 48.98%) 0.6998* C 3 s( 38.96%)p 1.56( 60.95%)d 0.00( 0.09%) 0.0000 0.6240 -0.0148 0.0004 0.2422 0.0138 -0.7413 -0.0315 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0189 -0.0184 12. (1.98086) BD ( 2) C 2- C 3 ( 44.21%) 0.6649* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0311 0.0000 -0.0106 0.0296 0.0000 0.0000 ( 55.79%) 0.7469* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0328 0.0000 0.0080 -0.0257 0.0000 0.0000 13. (1.99425) BD ( 1) C 2- O 6 ( 32.17%) 0.5671* C 2 s( 23.95%)p 3.17( 75.85%)d 0.01( 0.20%) 0.0000 0.4891 -0.0163 0.0041 0.8451 0.0384 -0.2062 -0.0182 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0329 -0.0226 ( 67.83%) 0.8236* O 6 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) 0.0000 0.5845 -0.0006 0.0034 -0.7717 -0.0035 0.2475 -0.0025 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0150 -0.0236 14. (1.98242) BD ( 1) C 3- H 4 ( 60.47%) 0.7776* C 3 s( 30.03%)p 2.33( 69.89%)d 0.00( 0.09%) 0.0000 0.5479 0.0081 0.0002 0.5412 -0.0146 0.6366 0.0225 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0002 -0.0181 ( 39.53%) 0.6287* H 4 s(100.00%) 1.0000 0.0011 15. (1.97980) BD ( 1) C 3- H 5 ( 61.28%) 0.7828* C 3 s( 30.94%)p 2.23( 68.97%)d 0.00( 0.08%) 0.0000 0.5563 0.0050 -0.0008 -0.8047 -0.0013 0.2044 0.0191 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0213 -0.0178 ( 38.72%) 0.6223* H 5 s(100.00%) 1.0000 0.0011 16. (1.98853) BD ( 1) O 6- H 7 ( 74.52%) 0.8632* O 6 s( 20.20%)p 3.94( 79.60%)d 0.01( 0.20%) 0.0000 0.4492 -0.0140 -0.0024 0.5616 0.0325 0.6925 -0.0034 0.0000 0.0000 0.0236 0.0000 0.0000 -0.0291 -0.0247 ( 25.48%) 0.5048* H 7 s(100.00%) 1.0000 -0.0054 ---------------- non-Lewis ---------------------------------------------------- 17. (0.02236) BD*( 1) C 1- C 2 ( 49.78%) 0.7055* C 1 s( 28.32%)p 2.53( 71.62%)d 0.00( 0.06%) 0.0000 -0.5320 0.0107 -0.0023 -0.5090 -0.0091 -0.6760 -0.0060 0.0000 0.0000 -0.0216 0.0000 0.0000 0.0050 0.0121 ( 50.22%) -0.7087* C 2 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 -0.5814 -0.0116 0.0011 0.4939 -0.0143 0.6459 -0.0043 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0095 0.0118 18. (0.00953) BD*( 1) C 1- H 8 ( 37.60%) 0.6132* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 -0.4864 -0.0035 0.0007 -0.1454 0.0112 0.4918 0.0046 -0.7067 0.0045 0.0048 -0.0096 0.0214 0.0057 -0.0143 ( 62.40%) -0.7899* H 8 s(100.00%) -1.0000 -0.0021 19. (0.00366) BD*( 1) C 1- H 9 ( 37.97%) 0.6162* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 -0.4935 -0.0014 0.0008 0.8351 0.0008 -0.2409 0.0140 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0187 0.0153 ( 62.03%) -0.7876* H 9 s(100.00%) -1.0000 0.0002 20. (0.00953) BD*( 1) C 1- H 10 ( 37.60%) 0.6132* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 -0.4864 -0.0035 0.0007 -0.1454 0.0112 0.4918 0.0046 0.7067 -0.0045 0.0048 0.0096 -0.0214 0.0057 -0.0143 ( 62.40%) -0.7899* H 10 s(100.00%) -1.0000 -0.0021 21. (0.01598) BD*( 1) C 2- C 3 ( 48.98%) 0.6998* C 2 s( 42.14%)p 1.37( 57.81%)d 0.00( 0.05%) 0.0000 0.6491 -0.0018 -0.0007 -0.1960 -0.0017 0.7345 0.0155 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0183 -0.0115 ( 51.02%) -0.7143* C 3 s( 38.96%)p 1.56( 60.95%)d 0.00( 0.09%) 0.0000 0.6240 -0.0148 0.0004 0.2422 0.0138 -0.7413 -0.0315 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0189 -0.0184 22. (0.15284) BD*( 2) C 2- C 3 ( 55.79%) 0.7469* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0311 0.0000 -0.0106 0.0296 0.0000 0.0000 ( 44.21%) -0.6649* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0328 0.0000 0.0080 -0.0257 0.0000 0.0000 23. (0.03169) BD*( 1) C 2- O 6 ( 67.83%) 0.8236* C 2 s( 23.95%)p 3.17( 75.85%)d 0.01( 0.20%) 0.0000 0.4891 -0.0163 0.0041 0.8451 0.0384 -0.2062 -0.0182 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0329 -0.0226 ( 32.17%) -0.5671* O 6 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) 0.0000 0.5845 -0.0006 0.0034 -0.7717 -0.0035 0.2475 -0.0025 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0150 -0.0236 24. (0.00696) BD*( 1) C 3- H 4 ( 39.53%) 0.6287* C 3 s( 30.03%)p 2.33( 69.89%)d 0.00( 0.09%) 0.0000 -0.5479 -0.0081 -0.0002 -0.5412 0.0146 -0.6366 -0.0225 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0002 0.0181 ( 60.47%) -0.7776* H 4 s(100.00%) -1.0000 -0.0011 25. (0.00659) BD*( 1) C 3- H 5 ( 38.72%) 0.6223* C 3 s( 30.94%)p 2.23( 68.97%)d 0.00( 0.08%) 0.0000 -0.5563 -0.0050 0.0008 0.8047 0.0013 -0.2044 -0.0191 0.0000 0.0000 0.0075 0.0000 0.0000 -0.0213 0.0178 ( 61.28%) -0.7828* H 5 s(100.00%) -1.0000 -0.0011 26. (0.00916) BD*( 1) O 6- H 7 ( 25.48%) 0.5048* O 6 s( 20.20%)p 3.94( 79.60%)d 0.01( 0.20%) 0.0000 -0.4492 0.0140 0.0024 -0.5616 -0.0325 -0.6925 0.0034 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0291 0.0247 ( 74.52%) -0.8632* H 7 s(100.00%) -1.0000 0.0054 27. (0.00269) RY ( 1) C 1 s( 0.09%)p99.99( 96.49%)d36.29( 3.42%) 0.0000 -0.0007 0.0263 -0.0158 -0.0080 -0.8211 0.0137 0.5390 0.0000 0.0000 -0.0475 0.0000 0.0000 -0.1784 0.0105 28. (0.00049) RY ( 2) C 1 s( 0.00%)p 1.00( 30.38%)d 2.29( 69.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.5507 0.0000 0.3048 0.7767 0.0000 0.0000 29. (0.00022) RY ( 3) C 1 s( 26.55%)p 2.40( 63.60%)d 0.37( 9.85%) 0.0000 -0.0075 0.5020 0.1161 0.0086 -0.4603 0.0127 -0.6510 0.0000 0.0000 0.2686 0.0000 0.0000 0.1484 0.0658 30. (0.00013) RY ( 4) C 1 s( 35.52%)p 0.42( 15.02%)d 1.39( 49.46%) 0.0000 0.0057 0.5452 0.2406 -0.0217 0.2958 0.0010 0.2494 0.0000 0.0000 0.3075 0.0000 0.0000 -0.6233 0.1078 31. (0.00010) RY ( 5) C 1 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.7621 0.0000 0.1963 -0.6168 0.0000 0.0000 32. (0.00001) RY ( 6) C 1 s( 51.10%)p 0.06( 2.83%)d 0.90( 46.06%) 33. (0.00000) RY ( 7) C 1 s( 16.87%)p 0.61( 10.29%)d 4.32( 72.84%) 34. (0.00000) RY ( 8) C 1 s( 30.84%)p 0.19( 5.93%)d 2.05( 63.22%) 35. (0.00000) RY ( 9) C 1 s( 39.02%)p 0.15( 6.03%)d 1.41( 54.95%) 36. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 37. (0.00719) RY ( 1) C 2 s( 1.36%)p71.48( 97.33%)d 0.96( 1.31%) 0.0000 0.0136 0.1083 0.0413 0.0329 -0.6168 -0.0223 0.7690 0.0000 0.0000 -0.1050 0.0000 0.0000 -0.0384 0.0245 38. (0.00263) RY ( 2) C 2 s( 1.68%)p45.41( 76.33%)d13.08( 21.99%) 0.0000 0.0161 0.1286 -0.0039 -0.0109 -0.6505 -0.0064 -0.5831 0.0000 0.0000 -0.4114 0.0000 0.0000 0.2167 -0.0602 39. (0.00208) RY ( 3) C 2 s( 0.00%)p 1.00( 2.12%)d46.24( 97.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0307 0.1422 0.0000 0.7820 -0.6061 0.0000 0.0000 40. (0.00153) RY ( 4) C 2 s( 0.00%)p 1.00( 73.43%)d 0.36( 26.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.8563 0.0000 -0.4046 -0.3194 0.0000 0.0000 41. (0.00108) RY ( 5) C 2 s( 30.68%)p 0.06( 1.86%)d 2.20( 67.47%) 0.0000 -0.0010 0.5531 -0.0297 0.0273 0.1123 -0.0093 -0.0716 0.0000 0.0000 -0.3150 0.0000 0.0000 -0.7505 0.1105 42. (0.00069) RY ( 6) C 2 s( 13.27%)p 1.09( 14.42%)d 5.45( 72.32%) 0.0000 0.0165 0.3630 0.0243 0.0353 -0.3186 0.0082 -0.2033 0.0000 0.0000 0.8382 0.0000 0.0000 -0.0967 0.1062 43. (0.00015) RY ( 7) C 2 s( 77.57%)p 0.07( 5.44%)d 0.22( 16.99%) 0.0000 -0.0073 0.5104 0.7177 -0.0144 0.2193 0.0111 0.0773 0.0000 0.0000 -0.0837 0.0000 0.0000 0.3963 -0.0768 44. (0.00010) RY ( 8) C 2 s( 71.21%)p 0.06( 4.25%)d 0.34( 24.53%) 45. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 24.55%)d 3.07( 75.45%) 46. (0.00000) RY (10) C 2 s( 4.33%)p 0.13( 0.58%)d21.97( 95.09%) 47. (0.00277) RY ( 1) C 3 s( 1.28%)p75.53( 96.35%)d 1.86( 2.38%) 0.0000 0.0006 0.1129 -0.0026 -0.0069 -0.9795 -0.0218 -0.0589 0.0000 0.0000 0.1475 0.0000 0.0000 -0.0446 0.0046 48. (0.00047) RY ( 2) C 3 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.9707 0.0000 0.1798 -0.1569 0.0000 0.0000 49. (0.00019) RY ( 3) C 3 s( 4.39%)p10.51( 46.18%)d11.25( 49.43%) 0.0000 0.0003 -0.0790 0.1941 -0.0258 0.1179 0.0315 -0.6680 0.0000 0.0000 0.4158 0.0000 0.0000 -0.5631 -0.0656 50. (0.00008) RY ( 4) C 3 s( 13.23%)p 3.06( 40.45%)d 3.50( 46.32%) 51. (0.00004) RY ( 5) C 3 s( 70.32%)p 0.00( 0.30%)d 0.42( 29.38%) 52. (0.00001) RY ( 6) C 3 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 53. (0.00000) RY ( 7) C 3 s( 27.67%)p 0.25( 6.97%)d 2.36( 65.36%) 54. (0.00000) RY ( 8) C 3 s( 75.66%)p 0.06( 4.90%)d 0.26( 19.44%) 55. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 4.98%)d19.08( 95.02%) 56. (0.00000) RY (10) C 3 s( 7.53%)p 0.67( 5.04%)d11.62( 87.43%) 57. (0.00081) RY ( 1) H 4 s(100.00%) -0.0011 1.0000 58. (0.00051) RY ( 1) H 5 s(100.00%) -0.0011 1.0000 59. (0.00142) RY ( 1) O 6 s( 12.48%)p 6.12( 76.42%)d 0.89( 11.10%) 0.0000 0.0022 0.3503 -0.0460 0.0056 0.1040 0.0050 0.8679 0.0000 0.0000 -0.2961 0.0000 0.0000 -0.1508 0.0245 60. (0.00125) RY ( 2) O 6 s( 0.00%)p 1.00( 88.27%)d 0.13( 11.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.9395 0.0000 -0.3036 0.1585 0.0000 0.0000 61. (0.00006) RY ( 3) O 6 s( 66.22%)p 0.35( 23.40%)d 0.16( 10.38%) 62. (0.00002) RY ( 4) O 6 s( 15.00%)p 1.44( 21.65%)d 4.22( 63.34%) 63. (0.00001) RY ( 5) O 6 s( 18.92%)p 3.84( 72.61%)d 0.45( 8.47%) 64. (0.00001) RY ( 6) O 6 s( 0.00%)p 1.00( 1.31%)d75.11( 98.69%) 65. (0.00000) RY ( 7) O 6 s( 11.71%)p 0.10( 1.22%)d 7.43( 87.07%) 66. (0.00000) RY ( 8) O 6 s( 73.12%)p 0.04( 2.84%)d 0.33( 24.04%) 67. (0.00000) RY ( 9) O 6 s( 0.00%)p 1.00( 10.54%)d 8.49( 89.46%) 68. (0.00000) RY (10) O 6 s( 2.58%)p 0.87( 2.24%)d36.87( 95.18%) 69. (0.00170) RY ( 1) H 7 s(100.00%) 0.0054 1.0000 70. (0.00145) RY ( 1) H 8 s(100.00%) -0.0021 1.0000 71. (0.00054) RY ( 1) H 9 s(100.00%) 0.0002 1.0000 72. (0.00145) RY ( 1) H 10 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 =============================================================================== 5. LP ( 1) O 6 -- -- 90.0 291.8 -- -- -- -- 6. LP ( 2) O 6 -- -- 0.4 110.9 -- -- -- -- 11. BD ( 1) C 2- C 3 90.0 107.3 90.0 105.2 2.0 -- -- -- 12. BD ( 2) C 2- C 3 90.0 107.3 1.3 110.5 88.7 179.0 287.4 89.0 13. BD ( 1) C 2- O 6 90.0 343.2 90.0 346.1 2.8 90.0 161.9 1.4 16. BD ( 1) O 6- H 7 90.0 54.7 90.0 51.0 3.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 6 17. BD*( 1) C 1- C 2 0.86 0.94 0.025 5. LP ( 1) O 6 21. BD*( 1) C 2- C 3 5.29 1.18 0.070 5. LP ( 1) O 6 37. RY ( 1) C 2 3.10 1.31 0.057 6. LP ( 2) O 6 22. BD*( 2) C 2- C 3 33.78 0.36 0.099 6. LP ( 2) O 6 39. RY ( 3) C 2 1.80 2.28 0.057 7. BD ( 1) C 1- C 2 21. BD*( 1) C 2- C 3 1.66 1.22 0.040 7. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 4 2.08 1.02 0.041 7. BD ( 1) C 1- C 2 26. BD*( 1) O 6- H 7 2.15 0.97 0.041 7. BD ( 1) C 1- C 2 47. RY ( 1) C 3 1.44 1.56 0.042 7. BD ( 1) C 1- C 2 59. RY ( 1) O 6 0.82 1.80 0.034 8. BD ( 1) C 1- H 8 21. BD*( 1) C 2- C 3 1.61 1.13 0.038 8. BD ( 1) C 1- H 8 22. BD*( 2) C 2- C 3 4.32 0.52 0.042 8. BD ( 1) C 1- H 8 40. RY ( 4) C 2 0.65 1.44 0.027 9. BD ( 1) C 1- H 9 23. BD*( 1) C 2- O 6 4.44 0.83 0.054 10. BD ( 1) C 1- H 10 21. BD*( 1) C 2- C 3 1.61 1.13 0.038 10. BD ( 1) C 1- H 10 22. BD*( 2) C 2- C 3 4.32 0.52 0.042 10. BD ( 1) C 1- H 10 40. RY ( 4) C 2 0.65 1.44 0.027 11. BD ( 1) C 2- C 3 17. BD*( 1) C 1- C 2 1.81 1.05 0.039 11. BD ( 1) C 2- C 3 24. BD*( 1) C 3- H 4 1.01 1.10 0.030 11. BD ( 1) C 2- C 3 25. BD*( 1) C 3- H 5 0.96 1.12 0.029 11. BD ( 1) C 2- C 3 27. RY ( 1) C 1 0.92 1.35 0.031 12. BD ( 2) C 2- C 3 18. BD*( 1) C 1- H 8 2.40 0.71 0.037 12. BD ( 2) C 2- C 3 20. BD*( 1) C 1- H 10 2.40 0.71 0.037 12. BD ( 2) C 2- C 3 22. BD*( 2) C 2- C 3 0.92 0.32 0.015 12. BD ( 2) C 2- C 3 60. RY ( 2) O 6 0.96 1.29 0.031 13. BD ( 1) C 2- O 6 19. BD*( 1) C 1- H 9 0.90 1.24 0.030 13. BD ( 1) C 2- O 6 25. BD*( 1) C 3- H 5 1.23 1.27 0.035 14. BD ( 1) C 3- H 4 17. BD*( 1) C 1- C 2 5.33 0.90 0.062 14. BD ( 1) C 3- H 4 21. BD*( 1) C 2- C 3 0.64 1.14 0.024 14. BD ( 1) C 3- H 4 23. BD*( 1) C 2- O 6 1.34 0.84 0.030 14. BD ( 1) C 3- H 4 37. RY ( 1) C 2 1.06 1.28 0.033 15. BD ( 1) C 3- H 5 21. BD*( 1) C 2- C 3 0.90 1.14 0.029 15. BD ( 1) C 3- H 5 23. BD*( 1) C 2- O 6 7.36 0.83 0.070 15. BD ( 1) C 3- H 5 38. RY ( 2) C 2 1.57 1.72 0.046 16. BD ( 1) O 6- H 7 17. BD*( 1) C 1- C 2 4.25 1.11 0.061 16. BD ( 1) O 6- H 7 37. RY ( 1) C 2 1.20 1.48 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18273 2. CR ( 1) C 2 2.00000 -10.24413 3. CR ( 1) C 3 2.00000 -10.16205 4. CR ( 1) O 6 2.00000 -19.17131 5. LP ( 1) O 6 1.98074 -0.51072 21(v),37(v),17(v) 6. LP ( 2) O 6 1.87404 -0.30672 22(v),39(v) 7. BD ( 1) C 1- C 2 1.98092 -0.54750 26(v),24(v),21(g),47(v) 59(v) 8. BD ( 1) C 1- H 8 1.97998 -0.46553 22(v),21(v),40(v) 9. BD ( 1) C 1- H 9 1.98624 -0.47018 23(v) 10. BD ( 1) C 1- H 10 1.97998 -0.46553 22(v),21(v),40(v) 11. BD ( 1) C 2- C 3 1.99207 -0.62286 17(g),24(g),25(g),27(v) 12. BD ( 2) C 2- C 3 1.98086 -0.26283 18(v),20(v),60(v),22(g) 13. BD ( 1) C 2- O 6 1.99425 -0.78263 25(v),19(v) 14. BD ( 1) C 3- H 4 1.98242 -0.47538 17(v),23(v),37(v),21(g) 15. BD ( 1) C 3- H 5 1.97980 -0.47121 23(v),38(v),21(g) 16. BD ( 1) O 6- H 7 1.98853 -0.67894 17(v),37(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.02236 0.42701 18. BD*( 1) C 1- H 8 0.00953 0.45124 19. BD*( 1) C 1- H 9 0.00366 0.45884 20. BD*( 1) C 1- H 10 0.00953 0.45124 21. BD*( 1) C 2- C 3 0.01598 0.66820 22. BD*( 2) C 2- C 3 0.15284 0.05576 23. BD*( 1) C 2- O 6 0.03169 0.36226 24. BD*( 1) C 3- H 4 0.00696 0.47559 25. BD*( 1) C 3- H 5 0.00659 0.49221 26. BD*( 1) O 6- H 7 0.00916 0.41855 27. RY ( 1) C 1 0.00269 0.73067 28. RY ( 2) C 1 0.00049 1.64149 29. RY ( 3) C 1 0.00022 0.90814 30. RY ( 4) C 1 0.00013 1.73533 31. RY ( 5) C 1 0.00010 1.16564 32. RY ( 6) C 1 0.00001 2.75331 33. RY ( 7) C 1 0.00000 2.13707 34. RY ( 8) C 1 0.00000 2.23195 35. RY ( 9) C 1 0.00000 2.54979 36. RY (10) C 1 0.00000 1.75931 37. RY ( 1) C 2 0.00719 0.80170 38. RY ( 2) C 2 0.00263 1.24634 39. RY ( 3) C 2 0.00208 1.97495 40. RY ( 4) C 2 0.00153 0.97424 41. RY ( 5) C 2 0.00108 1.94962 42. RY ( 6) C 2 0.00069 1.99992 43. RY ( 7) C 2 0.00015 3.41878 44. RY ( 8) C 2 0.00010 2.23736 45. RY ( 9) C 2 0.00000 1.60848 46. RY (10) C 2 0.00000 2.29651 47. RY ( 1) C 3 0.00277 1.01091 48. RY ( 2) C 3 0.00047 0.65411 49. RY ( 3) C 3 0.00019 1.59555 50. RY ( 4) C 3 0.00008 1.47336 51. RY ( 5) C 3 0.00004 1.42954 52. RY ( 6) C 3 0.00001 1.69721 53. RY ( 7) C 3 0.00000 2.12870 54. RY ( 8) C 3 0.00000 3.56607 55. RY ( 9) C 3 0.00000 1.88327 56. RY (10) C 3 0.00000 2.13442 57. RY ( 1) H 4 0.00081 0.63621 58. RY ( 1) H 5 0.00051 0.63483 59. RY ( 1) O 6 0.00142 1.25413 60. RY ( 2) O 6 0.00125 1.03015 61. RY ( 3) O 6 0.00006 1.84078 62. RY ( 4) O 6 0.00002 2.11730 63. RY ( 5) O 6 0.00001 1.67413 64. RY ( 6) O 6 0.00001 1.77374 65. RY ( 7) O 6 0.00000 2.31682 66. RY ( 8) O 6 0.00000 3.09714 67. RY ( 9) O 6 0.00000 1.84733 68. RY (10) O 6 0.00000 2.24833 69. RY ( 1) H 7 0.00170 0.64787 70. RY ( 1) H 8 0.00145 0.66008 71. RY ( 1) H 9 0.00054 0.66268 72. RY ( 1) H 10 0.00145 0.66008 ------------------------------- Total Lewis 31.69981 ( 99.0619%) Valence non-Lewis 0.26829 ( 0.8384%) Rydberg non-Lewis 0.03190 ( 0.0997%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 2 END BOND S 1 2 S 1 8 S 1 9 S 1 10 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1441563 words of 99972236 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.30019, f(w)=0.93199 converged after 47 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.30019 0.02486 0.93199 0.94990 0.94990 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 1 0 0 0 0 3. C 0 2 0 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 6. O 0 1 0 0 0 2 1 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 86.07 2 (2) 7.13 ( C 2- C 3), C 2- O 6, C 3, ( O 6) 3 0.92 C 2- C 3, ( C 2- O 6), ( C 3- H 5), O 6 4 0.83 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 5 0.83 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 6 0.60 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 7 0.59 C 1- C 2, ( C 1- H 9), ( C 2- O 6), O 6 8 0.53 ( C 1- C 2), C 2- O 6, ( O 6- H 7), H 7 9 0.47 ( C 1- C 2), C 2- O 6, ( O 6- H 7), C 1 10 0.45 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 11 0.45 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 12 0.31 C 2- C 3, ( C 2- O 6), ( C 3- H 5), H 5 13 0.30 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 14 0.18 C 2- C 3, ( C 2- O 6), ( C 3- H 4), O 6 15 0.15 ( C 1- C 2), ( C 2- C 3), C 1, C 2 16 0.14 ( C 2- C 3), ( C 3- H 4), C 3, H 4 17 0.05 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0122 1.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 0.9941 c --- 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.7423 0.7549 i --- 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 0.2392 2. C t 1.0107 0.0020 1.9226 0.0000 0.0000 1.0615 0.0000 0.0000 0.0000 c 0.9750 --- 1.7740 0.0000 0.0000 0.6342 0.0000 0.0000 0.0000 i 0.0357 --- 0.1486 0.0000 0.0000 0.4272 0.0000 0.0000 0.0000 3. C t 0.0000 1.9226 0.0899 0.9879 0.9878 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.7740 --- 0.7810 0.7650 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1486 --- 0.2069 0.2228 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9879 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7810 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2069 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9878 0.0000 0.0031 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7650 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2228 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. O t 0.0000 1.0615 0.0000 0.0000 0.0000 1.9455 0.9899 0.0000 0.0000 c 0.0000 0.6342 0.0000 0.0000 0.0000 --- 0.5045 0.0000 0.0000 i 0.0000 0.4272 0.0000 0.0000 0.0000 --- 0.4855 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9899 0.0053 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5045 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4855 --- 0.0000 0.0000 8. H t 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 c 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9872 c 0.7423 i 0.2449 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. O t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0045 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9790 3.2145 0.7645 2. C 3.9947 3.3832 0.6115 3. C 3.8982 3.3200 0.5783 4. H 0.9879 0.7810 0.2069 5. H 0.9878 0.7650 0.2228 6. O 2.0514 1.1387 0.9127 7. H 0.9899 0.5045 0.4855 8. H 0.9872 0.7423 0.2449 9. H 0.9941 0.7549 0.2392 10. H 0.9872 0.7423 0.2449 $NRTSTR STR ! Wgt = 86.07% LONE 6 2 END BOND S 1 2 S 1 8 S 1 9 S 1 10 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 END END $END Maximum scratch memory used by NBO was 1735496 words (13.24 MB) Maximum scratch memory used by G09NBO was 34806 words (0.27 MB) Read Unf file /scratch/webmo-13362/351816/Gau-26902.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H6O acetone enol Cs 1 NAtoms= 10 NBasis= 72 NBsUse= 72 ICharg= 0 Multip= 1 NE= 32 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= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -193.128534934 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C3H6O1\BESSELMAN\25-Mar-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C3H6O acetone enol Cs 1\\0,1\C\C,1,1.499470021\C,2,1.338196191,1,125.3 732527\H,3,1.087683563,2,122.0606723,1,180.,0\H,3,1.083129265,2,120.78 18953,1,0.,0\O,2,1.371870174,1,110.5889272,3,180.,0\H,6,0.970870009,2, 108.5631525,1,180.,0\H,1,1.096554507,2,110.3581566,3,-120.9043314,0\H, 1,1.092316915,2,111.1106181,3,0.,0\H,1,1.096554507,2,110.3581566,3,120 .9043314,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-193.1285349\RMSD=9 .017e-09\Dipole=0.1077598,0.,0.2127834\Quadrupole=-1.2950193,-1.650416 9,2.9454362,0.,-1.4520288,0.\PG=CS [SG(C3H4O1),X(H2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 09:25:24 2019.