Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379146/Gau-31614.inp" -scrdir="/scratch/webmo-13362/379146/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31615. 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 22-May-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; ---------------------- C3H7O(-1) isopropoxide ---------------------- Symbolic Z-matrix: Charge = -1 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 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.57456 B2 1.57456 B3 1.09907 B4 1.10688 B5 1.10184 B6 1.31737 B7 1.1581 B8 1.09907 B9 1.10184 B10 1.10688 A1 107.43519 A2 108.53326 A3 114.80585 A4 109.17107 A5 113.27157 A6 102.75331 A7 108.53326 A8 109.17107 A9 114.80585 D1 -178.2004 D2 -56.79786 D3 65.29619 D4 125.86377 D5 -107.95799 D6 178.2004 D7 -65.29619 D8 56.79786 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 1.574564 3 6 0 1.502223 0.000000 2.046346 4 1 0 1.523439 -0.032725 3.144724 5 1 0 2.110127 -0.840721 1.660569 6 1 0 1.977757 0.945490 1.739791 7 8 0 -0.709002 0.980753 2.095043 8 1 0 -0.348256 -1.074503 1.830219 9 1 0 -1.041558 -0.032725 -0.349345 10 1 0 0.434953 0.945490 -0.361834 11 1 0 0.550197 -0.840721 -0.464386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574564 0.000000 3 C 2.538544 1.574564 0.000000 4 H 3.494457 2.187999 1.099071 0.000000 5 H 2.813705 2.273069 1.106880 1.788792 0.000000 6 H 2.798633 2.198357 1.101844 1.771199 1.792860 7 O 2.419455 1.317368 2.419455 2.666977 3.384379 8 H 2.150707 1.158101 2.150707 2.513259 2.475295 9 H 1.099071 2.187999 3.494457 4.334482 3.824360 10 H 1.101844 2.198357 2.798633 3.799692 3.175984 11 H 1.106880 2.273069 2.813705 3.824360 2.636060 6 7 8 9 10 6 H 0.000000 7 O 2.710373 0.000000 8 H 3.082027 2.103413 0.000000 9 H 3.799692 2.666977 2.513259 0.000000 10 H 2.607120 2.710373 3.082027 1.771199 0.000000 11 H 3.175984 3.384379 2.475295 1.788792 1.792860 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 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 0.209564 -0.610440 1.269272 2 6 0 0.209564 0.321333 0.000000 3 6 0 0.209564 -0.610440 -1.269272 4 1 0 0.242289 0.022440 -2.167241 5 1 0 1.050285 -1.328767 -1.318030 6 1 0 -0.735926 -1.175181 -1.303560 7 8 0 -0.771189 1.200868 0.000000 8 1 0 1.284067 0.753354 0.000000 9 1 0 0.242289 0.022440 2.167241 10 1 0 -0.735926 -1.175181 1.303560 11 1 0 1.050285 -1.328767 1.318030 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0306307 8.1115416 4.8698213 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 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 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 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0786633232 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 74 RedAO= T EigKep= 5.12D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5827484. 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) = -193.720072973 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.78047 -9.99475 -9.96888 -9.96887 -0.67560 Alpha occ. eigenvalues -- -0.51592 -0.47563 -0.32368 -0.23487 -0.21130 Alpha occ. eigenvalues -- -0.20280 -0.18411 -0.12761 -0.12395 -0.09212 Alpha occ. eigenvalues -- 0.05966 0.06004 Alpha virt. eigenvalues -- 0.28056 0.33062 0.33141 0.33563 0.36266 Alpha virt. eigenvalues -- 0.37271 0.37610 0.43470 0.47235 0.52018 Alpha virt. eigenvalues -- 0.70843 0.74413 0.79322 0.80046 0.82643 Alpha virt. eigenvalues -- 0.87500 0.92209 0.94490 0.95887 1.02719 Alpha virt. eigenvalues -- 1.07827 1.08858 1.09619 1.10946 1.12507 Alpha virt. eigenvalues -- 1.15411 1.18338 1.20697 1.34022 1.35520 Alpha virt. eigenvalues -- 1.56126 1.62651 1.68111 1.71018 1.90066 Alpha virt. eigenvalues -- 1.96970 1.98696 2.02715 2.13248 2.17158 Alpha virt. eigenvalues -- 2.23370 2.25533 2.33249 2.41759 2.42022 Alpha virt. eigenvalues -- 2.44310 2.45539 2.52497 2.72579 2.76601 Alpha virt. eigenvalues -- 2.89057 3.03246 3.17364 4.02469 4.36220 Alpha virt. eigenvalues -- 4.47833 4.71825 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.78047 -9.99475 -9.96888 -9.96887 -0.67560 1 1 C 1S 0.00001 0.00296 0.70214 0.70206 -0.03671 2 2S 0.00013 -0.00018 0.03547 0.03512 0.06770 3 2PX -0.00003 0.00002 -0.00002 -0.00001 -0.00696 4 2PY 0.00004 -0.00005 -0.00027 -0.00020 0.02336 5 2PZ -0.00001 -0.00004 0.00019 0.00039 -0.02505 6 3S -0.00025 0.00558 -0.01224 -0.01125 0.04681 7 3PX -0.00007 -0.00008 0.00019 0.00005 -0.00695 8 3PY -0.00013 0.00150 0.00010 -0.00045 0.00649 9 3PZ 0.00017 -0.00215 0.00074 -0.00003 -0.00384 10 4XX 0.00000 -0.00013 -0.00635 -0.00651 -0.00105 11 4YY -0.00001 -0.00031 -0.00643 -0.00652 0.00231 12 4ZZ -0.00002 -0.00028 -0.00651 -0.00655 0.00346 13 4XY 0.00003 0.00000 -0.00001 -0.00001 -0.00054 14 4XZ 0.00002 0.00001 0.00000 0.00001 0.00122 15 4YZ 0.00003 0.00014 0.00007 0.00009 -0.00435 16 2 C 1S 0.00000 0.99326 0.00000 -0.00453 -0.12238 17 2S 0.00048 0.04894 0.00000 -0.00055 0.23870 18 2PX -0.00023 0.00009 0.00000 0.00004 -0.10234 19 2PY 0.00017 -0.00032 0.00000 0.00003 0.07977 20 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 21 3S -0.00173 -0.01981 0.00000 0.00497 0.11704 22 3PX 0.00138 -0.00049 0.00000 0.00025 0.01333 23 3PY -0.00128 0.00280 0.00000 -0.00157 -0.00432 24 3PZ 0.00000 0.00000 0.00238 0.00000 0.00000 25 4XX -0.00018 -0.00829 0.00000 -0.00017 0.00534 26 4YY -0.00012 -0.00841 0.00000 -0.00029 0.00051 27 4ZZ 0.00002 -0.00870 0.00000 -0.00031 -0.01301 28 4XY 0.00016 -0.00022 0.00000 0.00002 -0.01788 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 31 3 C 1S 0.00001 0.00296 -0.70214 0.70206 -0.03671 32 2S 0.00013 -0.00018 -0.03547 0.03512 0.06770 33 2PX -0.00003 0.00002 0.00002 -0.00001 -0.00696 34 2PY 0.00004 -0.00005 0.00027 -0.00020 0.02336 35 2PZ 0.00001 0.00004 0.00019 -0.00039 0.02505 36 3S -0.00025 0.00558 0.01224 -0.01125 0.04681 37 3PX -0.00007 -0.00008 -0.00019 0.00005 -0.00695 38 3PY -0.00013 0.00150 -0.00010 -0.00045 0.00649 39 3PZ -0.00017 0.00215 0.00074 0.00003 0.00384 40 4XX 0.00000 -0.00013 0.00635 -0.00651 -0.00105 41 4YY -0.00001 -0.00031 0.00643 -0.00652 0.00231 42 4ZZ -0.00002 -0.00028 0.00651 -0.00655 0.00346 43 4XY 0.00003 0.00000 0.00001 -0.00001 -0.00054 44 4XZ -0.00002 -0.00001 0.00000 -0.00001 -0.00122 45 4YZ -0.00003 -0.00014 0.00007 -0.00009 0.00435 46 4 H 1S 0.00004 -0.00021 0.00006 -0.00007 0.01785 47 2S 0.00001 -0.00013 -0.00156 0.00222 0.00478 48 5 H 1S 0.00004 -0.00018 0.00004 -0.00012 0.01466 49 2S -0.00012 -0.00003 -0.00212 0.00173 0.00353 50 6 H 1S 0.00003 -0.00025 0.00000 -0.00008 0.01776 51 2S -0.00002 0.00003 -0.00228 0.00177 0.00407 52 7 O 1S 0.99285 -0.00020 0.00000 -0.00005 -0.17927 53 2S 0.02594 -0.00047 0.00000 -0.00025 0.38491 54 2PX 0.00065 -0.00010 0.00000 -0.00002 0.09719 55 2PY -0.00058 0.00011 0.00000 0.00006 -0.08997 56 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 57 3S 0.01130 0.00308 0.00000 0.00065 0.38484 58 3PX 0.00063 0.00015 0.00000 0.00014 0.03451 59 3PY -0.00058 -0.00048 0.00000 -0.00020 -0.03329 60 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 61 4XX -0.00772 -0.00048 0.00000 -0.00017 0.00146 62 4YY -0.00773 -0.00035 0.00000 -0.00013 0.00018 63 4ZZ -0.00780 -0.00027 0.00000 -0.00011 -0.00851 64 4XY -0.00009 0.00027 0.00000 -0.00011 -0.01077 65 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00013 0.00000 0.00000 67 8 H 1S 0.00001 0.00017 0.00000 -0.00022 0.03906 68 2S -0.00011 0.00271 0.00000 0.00002 0.00035 69 9 H 1S 0.00004 -0.00021 -0.00006 -0.00007 0.01785 70 2S 0.00001 -0.00013 0.00156 0.00222 0.00478 71 10 H 1S 0.00003 -0.00025 0.00000 -0.00008 0.01776 72 2S -0.00002 0.00003 0.00228 0.00177 0.00407 73 11 H 1S 0.00004 -0.00018 -0.00004 -0.00012 0.01466 74 2S -0.00012 -0.00003 0.00212 0.00173 0.00353 6 7 8 9 10 O O O O O Eigenvalues -- -0.51592 -0.47563 -0.32368 -0.23487 -0.21130 1 1 C 1S -0.12260 -0.13919 0.04124 -0.00411 -0.00536 2 2S 0.23635 0.27045 -0.08457 0.00906 0.01419 3 2PX 0.00793 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0.07796 38 3PY 0.00000 0.00000 0.09993 39 3PZ 0.00000 0.00000 0.00000 0.16540 40 4XX -0.00285 0.00000 0.00000 0.00000 0.00108 41 4YY -0.00280 0.00000 0.00000 0.00000 0.00014 42 4ZZ 0.00044 0.00000 0.00000 0.00000 -0.00026 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03071 0.00021 0.01560 0.04246 -0.00082 47 2S -0.02690 -0.00010 0.01169 0.05479 -0.00255 48 5 H 1S 0.01735 0.02770 0.02390 0.00039 0.00169 49 2S -0.11211 0.02469 0.03274 0.00174 0.00283 50 6 H 1S 0.02938 0.03980 0.01859 0.00016 0.00329 51 2S -0.04735 0.04607 0.01851 0.00083 0.00421 52 7 O 1S 0.00001 0.00001 -0.00002 -0.00004 0.00000 53 2S -0.00012 -0.00003 -0.00007 0.00040 0.00000 54 2PX 0.00158 0.00000 -0.00197 0.00090 0.00000 55 2PY -0.00516 0.00007 0.00109 -0.00469 0.00000 56 2PZ -0.00545 0.00192 -0.00237 -0.00086 0.00000 57 3S -0.00161 -0.00156 0.00416 0.00325 0.00003 58 3PX 0.00883 -0.00017 -0.00620 0.00418 -0.00003 59 3PY -0.02821 -0.00031 0.00362 -0.01739 0.00013 60 3PZ -0.03050 0.00734 -0.01046 -0.00152 0.00005 61 4XX 0.00018 0.00003 -0.00041 0.00001 0.00000 62 4YY -0.00036 0.00007 0.00009 -0.00034 0.00000 63 4ZZ 0.00011 0.00003 -0.00010 -0.00002 0.00000 64 4XY -0.00005 0.00000 0.00000 -0.00005 0.00000 65 4XZ -0.00011 0.00000 -0.00001 0.00000 0.00000 66 4YZ -0.00016 0.00008 0.00000 0.00000 0.00000 67 8 H 1S -0.00865 0.00042 0.00032 -0.00601 0.00001 68 2S -0.06536 0.00078 0.00264 -0.03104 0.00059 69 9 H 1S 0.00007 0.00000 0.00001 0.00013 0.00000 70 2S 0.00382 0.00001 0.00033 0.00449 0.00000 71 10 H 1S -0.00050 -0.00018 0.00003 -0.00043 0.00000 72 2S -0.00830 -0.00082 -0.00013 -0.00706 0.00004 73 11 H 1S 0.00002 -0.00003 -0.00011 -0.00011 0.00000 74 2S 0.00379 0.00134 -0.00174 -0.00019 0.00001 41 42 43 44 45 41 4YY 0.00046 42 4ZZ -0.00008 0.00154 43 4XY 0.00000 0.00000 0.00174 44 4XZ 0.00000 0.00000 0.00000 0.00022 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 46 4 H 1S -0.00059 0.00375 0.00001 0.00001 0.00355 47 2S -0.00095 0.00503 0.00000 0.00000 0.00086 48 5 H 1S 0.00096 -0.00093 0.00408 0.00006 0.00003 49 2S 0.00219 -0.00326 0.00122 0.00002 0.00001 50 6 H 1S 0.00005 -0.00089 0.00343 0.00005 0.00001 51 2S 0.00045 -0.00303 0.00088 0.00002 0.00001 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 56 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 57 3S -0.00003 0.00001 0.00001 -0.00002 -0.00001 58 3PX 0.00008 0.00001 0.00001 0.00001 0.00002 59 3PY 0.00014 -0.00013 0.00012 0.00009 0.00013 60 3PZ 0.00021 -0.00003 0.00015 0.00001 0.00003 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00002 -0.00002 0.00004 0.00003 0.00003 68 2S 0.00040 -0.00059 0.00021 0.00016 0.00011 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00003 -0.00010 0.00001 -0.00001 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00006 0.00000 0.00001 0.00000 46 47 48 49 50 46 4 H 1S 0.21286 47 2S 0.12478 0.20788 48 5 H 1S -0.00047 -0.00675 0.21318 49 2S -0.00925 -0.01803 0.14212 0.29377 50 6 H 1S -0.00042 -0.00713 -0.00046 -0.00868 0.21207 51 2S -0.00739 -0.02382 -0.00702 -0.01379 0.12619 52 7 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 53 2S 0.00000 0.00011 0.00000 0.00003 0.00000 54 2PX 0.00000 0.00003 0.00000 -0.00006 0.00000 55 2PY 0.00000 -0.00038 0.00000 0.00027 0.00000 56 2PZ 0.00000 0.00119 0.00000 0.00019 0.00000 57 3S -0.00006 0.00072 0.00000 0.00028 -0.00007 58 3PX -0.00002 0.00029 0.00001 -0.00071 0.00000 59 3PY -0.00012 -0.00235 0.00003 0.00304 -0.00019 60 3PZ -0.00032 0.00802 0.00002 0.00219 -0.00009 61 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 62 4YY 0.00000 -0.00006 0.00000 0.00002 0.00000 63 4ZZ 0.00000 0.00003 0.00000 -0.00001 0.00000 64 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 65 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 66 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 67 8 H 1S -0.00001 -0.00079 -0.00001 0.00068 0.00000 68 2S -0.00068 -0.00596 -0.00007 0.01276 0.00034 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00027 0.00000 -0.00057 0.00001 71 10 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 72 2S -0.00001 -0.00020 0.00001 0.00128 0.00042 73 11 H 1S 0.00000 0.00000 0.00000 -0.00009 0.00000 74 2S 0.00000 -0.00057 -0.00009 -0.00153 0.00003 51 52 53 54 55 51 2S 0.22420 52 7 O 1S 0.00000 2.07857 53 2S 0.00002 -0.04017 0.47053 54 2PX -0.00002 0.00000 0.00000 0.60498 55 2PY 0.00094 0.00000 0.00000 0.00000 0.63459 56 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 57 3S 0.00133 -0.04492 0.45069 0.00000 0.00000 58 3PX -0.00013 0.00000 0.00000 0.19736 0.00000 59 3PY 0.00694 0.00000 0.00000 0.00000 0.22766 60 3PZ 0.00059 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00005 -0.00030 -0.00610 0.00000 0.00000 62 4YY 0.00002 -0.00032 -0.00634 0.00000 0.00000 63 4ZZ -0.00003 -0.00031 -0.00709 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00070 0.00000 -0.00003 -0.00029 0.00004 68 2S 0.01125 -0.00002 -0.00075 -0.01585 0.00244 69 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 70 2S -0.00020 -0.00001 0.00011 0.00003 -0.00038 71 10 H 1S 0.00042 0.00000 0.00000 0.00000 0.00000 72 2S 0.00943 0.00000 0.00002 -0.00002 0.00094 73 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 74 2S 0.00128 0.00000 0.00003 -0.00006 0.00027 56 57 58 59 60 56 2PZ 0.73096 57 3S 0.00000 0.90929 58 3PX 0.00000 0.00000 0.26156 59 3PY 0.00000 0.00000 0.00000 0.33405 60 3PZ 0.28453 0.00000 0.00000 0.00000 0.44299 61 4XX 0.00000 -0.02223 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01750 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01484 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00029 -0.00750 0.00133 0.00000 68 2S 0.00000 0.01494 -0.06407 0.01236 0.00000 69 9 H 1S 0.00000 -0.00006 -0.00002 -0.00012 -0.00032 70 2S 0.00119 0.00072 0.00029 -0.00235 0.00802 71 10 H 1S 0.00000 -0.00007 0.00000 -0.00019 -0.00009 72 2S 0.00007 0.00133 -0.00013 0.00694 0.00059 73 11 H 1S 0.00000 0.00000 0.00001 0.00003 0.00002 74 2S 0.00019 0.00028 -0.00071 0.00304 0.00219 61 62 63 64 65 61 4XX 0.00288 62 4YY 0.00028 0.00210 63 4ZZ 0.00035 0.00020 0.00067 64 4XY 0.00000 0.00000 0.00000 0.00092 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00002 -0.00001 0.00000 0.00000 0.00000 68 2S -0.00136 0.00001 -0.00041 -0.00005 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 -0.00006 0.00003 -0.00001 0.00002 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00005 0.00002 -0.00003 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00002 -0.00001 0.00001 0.00001 66 67 68 69 70 66 4YZ 0.00051 67 8 H 1S 0.00000 0.22189 68 2S 0.00000 0.19378 0.49946 69 9 H 1S 0.00000 -0.00001 -0.00068 0.21286 70 2S 0.00001 -0.00079 -0.00596 0.12478 0.20788 71 10 H 1S 0.00000 0.00000 0.00034 -0.00042 -0.00713 72 2S 0.00000 0.00070 0.01125 -0.00739 -0.02382 73 11 H 1S 0.00000 -0.00001 -0.00007 -0.00047 -0.00675 74 2S 0.00001 0.00068 0.01276 -0.00925 -0.01803 71 72 73 74 71 10 H 1S 0.21207 72 2S 0.12619 0.22420 73 11 H 1S -0.00046 -0.00702 0.21318 74 2S -0.00868 -0.01379 0.14212 0.29377 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69061 3 2PX 0.67860 4 2PY 0.68974 5 2PZ 0.70729 6 3S 0.61746 7 3PX 0.31398 8 3PY 0.32872 9 3PZ 0.37214 10 4XX 0.00417 11 4YY -0.00153 12 4ZZ 0.00174 13 4XY 0.01246 14 4XZ 0.00145 15 4YZ 0.00844 16 2 C 1S 1.99228 17 2S 0.69304 18 2PX 0.67615 19 2PY 0.65729 20 2PZ 0.63533 21 3S 0.42959 22 3PX 0.16997 23 3PY 0.17518 24 3PZ 0.20530 25 4XX 0.01643 26 4YY -0.00013 27 4ZZ -0.00846 28 4XY 0.01734 29 4XZ 0.01033 30 4YZ 0.02330 31 3 C 1S 1.99203 32 2S 0.69061 33 2PX 0.67860 34 2PY 0.68974 35 2PZ 0.70729 36 3S 0.61746 37 3PX 0.31398 38 3PY 0.32872 39 3PZ 0.37214 40 4XX 0.00417 41 4YY -0.00153 42 4ZZ 0.00174 43 4XY 0.01246 44 4XZ 0.00145 45 4YZ 0.00844 46 4 H 1S 0.53010 47 2S 0.39148 48 5 H 1S 0.53072 49 2S 0.43623 50 6 H 1S 0.52897 51 2S 0.39909 52 7 O 1S 1.99270 53 2S 0.87164 54 2PX 0.90302 55 2PY 0.93675 56 2PZ 1.04081 57 3S 1.09644 58 3PX 0.55776 59 3PY 0.62649 60 3PZ 0.75186 61 4XX -0.00891 62 4YY -0.01068 63 4ZZ -0.01833 64 4XY 0.00704 65 4XZ 0.00256 66 4YZ 0.00219 67 8 H 1S 0.53799 68 2S 0.54992 69 9 H 1S 0.53010 70 2S 0.39148 71 10 H 1S 0.52897 72 2S 0.39909 73 11 H 1S 0.53072 74 2S 0.43623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596625 0.248586 -0.068079 0.009527 0.003139 -0.018737 2 C 0.248586 4.537858 0.248586 -0.019483 -0.000451 -0.016401 3 C -0.068079 0.248586 5.596625 0.335899 0.219802 0.310257 4 H 0.009527 -0.019483 0.335899 0.670290 -0.034498 -0.038759 5 H 0.003139 -0.000451 0.219802 -0.034498 0.791185 -0.029944 6 H -0.018737 -0.016401 0.310257 -0.038759 -0.029944 0.688645 7 O -0.094535 0.478760 -0.094535 0.007091 0.005313 0.009317 8 H -0.125171 0.251831 -0.125171 -0.007440 0.013365 0.012293 9 H 0.335899 -0.019483 0.009527 -0.000279 -0.000568 -0.000198 10 H 0.310257 -0.016401 -0.018737 -0.000198 0.001313 0.010272 11 H 0.219802 -0.000451 0.003139 -0.000568 -0.001705 0.001313 7 8 9 10 11 1 C -0.094535 -0.125171 0.335899 0.310257 0.219802 2 C 0.478760 0.251831 -0.019483 -0.016401 -0.000451 3 C -0.094535 -0.125171 0.009527 -0.018737 0.003139 4 H 0.007091 -0.007440 -0.000279 -0.000198 -0.000568 5 H 0.005313 0.013365 -0.000568 0.001313 -0.001705 6 H 0.009317 0.012293 -0.000198 0.010272 0.001313 7 O 8.477127 -0.058933 0.007091 0.009317 0.005313 8 H -0.058933 1.108914 -0.007440 0.012293 0.013365 9 H 0.007091 -0.007440 0.670290 -0.038759 -0.034498 10 H 0.009317 0.012293 -0.038759 0.688645 -0.029944 11 H 0.005313 0.013365 -0.034498 -0.029944 0.791185 Mulliken charges: 1 1 C -0.417313 2 C 0.307048 3 C -0.417313 4 H 0.078417 5 H 0.033048 6 H 0.071941 7 O -0.751327 8 H -0.087908 9 H 0.078417 10 H 0.071941 11 H 0.033048 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233907 2 C 0.219141 3 C -0.233907 7 O -0.751327 Electronic spatial extent (au): = 324.6417 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5324 Y= -3.0591 Z= 0.0000 Tot= 3.4214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9822 YY= -36.3190 ZZ= -32.6026 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9857 YY= -2.3511 ZZ= 1.3654 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7522 YYY= -0.2630 ZZZ= 0.0000 XYY= 1.7371 XXY= -1.8155 XXZ= 0.0000 XZZ= -2.5304 YZZ= 6.2604 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.4511 YYYY= -160.7559 ZZZZ= -236.5387 XXXY= 21.0608 XXXZ= 0.0000 YYYX= 25.7929 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0907 XXZZ= -53.3268 YYZZ= -67.0669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.6673 N-N= 1.250786633232D+02 E-N=-7.100197187119D+02 KE= 1.920711329567D+02 Symmetry A' KE= 1.467601871782D+02 Symmetry A" KE= 4.531094577842D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.780472 29.032430 2 O -9.994750 15.893458 3 O -9.968879 15.883317 4 O -9.968871 15.882063 5 O -0.675597 2.331553 6 O -0.515916 1.536340 7 O -0.475625 1.303813 8 O -0.323677 1.401614 9 O -0.234870 0.958119 10 O -0.211297 1.017558 11 O -0.202798 1.031486 12 O -0.184106 0.984232 13 O -0.127613 1.275005 14 O -0.123947 1.168768 15 O -0.092116 2.135309 16 O 0.059655 2.177620 17 O 0.060039 2.022881 18 V 0.280564 0.949590 19 V 0.330619 0.902150 20 V 0.331413 1.099437 21 V 0.335631 0.881972 22 V 0.362660 1.201669 23 V 0.372707 0.992824 24 V 0.376099 0.961419 25 V 0.434698 1.466437 26 V 0.472350 1.531226 27 V 0.520184 1.815276 28 V 0.708430 1.748425 29 V 0.744135 1.740815 30 V 0.793223 2.219257 31 V 0.800458 2.113920 32 V 0.826434 2.175937 33 V 0.874999 2.720894 34 V 0.922091 2.340252 35 V 0.944900 2.670511 36 V 0.958866 2.035525 37 V 1.027187 2.538870 38 V 1.078270 2.428660 39 V 1.088577 2.680696 40 V 1.096189 2.602708 41 V 1.109457 2.712033 42 V 1.125068 2.668539 43 V 1.154110 2.723608 44 V 1.183381 2.343235 45 V 1.206967 2.304752 46 V 1.340223 3.395932 47 V 1.355197 3.426142 48 V 1.561262 2.322699 49 V 1.626505 2.526376 50 V 1.681110 2.609100 51 V 1.710183 2.616424 52 V 1.900659 2.746508 53 V 1.969697 3.020149 54 V 1.986959 3.027326 55 V 2.027154 3.131874 56 V 2.132478 3.065838 57 V 2.171577 2.970047 58 V 2.233702 3.296547 59 V 2.255334 3.096186 60 V 2.332493 3.469588 61 V 2.417591 3.542278 62 V 2.420222 3.500969 63 V 2.443103 3.678263 64 V 2.455394 3.604801 65 V 2.524965 3.821628 66 V 2.725785 4.067061 67 V 2.766007 3.957896 68 V 2.890567 3.924285 69 V 3.032462 4.167970 70 V 3.173635 4.791598 71 V 4.024694 10.247803 72 V 4.362197 10.159978 73 V 4.478329 10.250186 74 V 4.718250 10.403010 Total kinetic energy from orbitals= 1.920711329567D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379146/Gau-31615.EIn" output file "/scratch/webmo-13362/379146/Gau-31615.EOu" message file "/scratch/webmo-13362/379146/Gau-31615.EMs" fchk file "/scratch/webmo-13362/379146/Gau-31615.EFC" mat. el file "/scratch/webmo-13362/379146/Gau-31615.EUF" Writing Wrt12E file "/scratch/webmo-13362/379146/Gau-31615.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 2775 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: C3H7O(-1) isopropoxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -9.96883 2 C 1 s Val( 2s) 1.14439 0.00983 3 C 1 s Ryd( 3s) 0.00085 1.49665 4 C 1 s Ryd( 4s) 0.00001 4.39010 5 C 1 px Val( 2p) 1.19476 0.12998 6 C 1 px Ryd( 3p) 0.00161 0.87218 7 C 1 py Val( 2p) 1.17361 0.13449 8 C 1 py Ryd( 3p) 0.00113 0.83309 9 C 1 pz Val( 2p) 1.18200 0.13185 10 C 1 pz Ryd( 3p) 0.00259 0.81766 11 C 1 dxy Ryd( 3d) 0.00162 2.36989 12 C 1 dxz Ryd( 3d) 0.00018 2.03345 13 C 1 dyz Ryd( 3d) 0.00097 2.39803 14 C 1 dx2y2 Ryd( 3d) 0.00027 2.11620 15 C 1 dz2 Ryd( 3d) 0.00126 2.28901 16 C 2 s Cor( 1s) 1.99999 -9.99471 17 C 2 s Val( 2s) 0.91466 0.10735 18 C 2 s Ryd( 3s) 0.00598 1.53053 19 C 2 s Ryd( 4s) 0.00008 4.59462 20 C 2 px Val( 2p) 0.99231 0.20908 21 C 2 px Ryd( 3p) 0.00930 1.06265 22 C 2 py Val( 2p) 0.92055 0.21767 23 C 2 py Ryd( 3p) 0.01011 0.90220 24 C 2 pz Val( 2p) 0.95937 0.20253 25 C 2 pz Ryd( 3p) 0.00565 0.90939 26 C 2 dxy Ryd( 3d) 0.00122 2.52211 27 C 2 dxz Ryd( 3d) 0.00120 2.24014 28 C 2 dyz Ryd( 3d) 0.00203 2.52638 29 C 2 dx2y2 Ryd( 3d) 0.00297 2.37628 30 C 2 dz2 Ryd( 3d) 0.00085 2.38213 31 C 3 s Cor( 1s) 1.99999 -9.96883 32 C 3 s Val( 2s) 1.14439 0.00983 33 C 3 s Ryd( 3s) 0.00085 1.49665 34 C 3 s Ryd( 4s) 0.00001 4.39010 35 C 3 px Val( 2p) 1.19476 0.12998 36 C 3 px Ryd( 3p) 0.00161 0.87218 37 C 3 py Val( 2p) 1.17361 0.13449 38 C 3 py Ryd( 3p) 0.00113 0.83309 39 C 3 pz Val( 2p) 1.18200 0.13185 40 C 3 pz Ryd( 3p) 0.00259 0.81766 41 C 3 dxy Ryd( 3d) 0.00162 2.36989 42 C 3 dxz Ryd( 3d) 0.00018 2.03345 43 C 3 dyz Ryd( 3d) 0.00097 2.39803 44 C 3 dx2y2 Ryd( 3d) 0.00027 2.11620 45 C 3 dz2 Ryd( 3d) 0.00126 2.28901 46 H 4 s Val( 1s) 0.79823 0.27705 47 H 4 s Ryd( 2s) 0.00288 0.84675 48 H 5 s Val( 1s) 0.82967 0.24805 49 H 5 s Ryd( 2s) 0.00453 0.84981 50 H 6 s Val( 1s) 0.80958 0.26785 51 H 6 s Ryd( 2s) 0.00441 0.86033 52 O 7 s Cor( 1s) 2.00000 -18.78042 53 O 7 s Val( 2s) 1.72482 -0.35941 54 O 7 s Ryd( 3s) 0.00130 1.75802 55 O 7 s Ryd( 4s) 0.00001 3.69721 56 O 7 px Val( 2p) 1.64310 0.06654 57 O 7 px Ryd( 3p) 0.00092 1.43934 58 O 7 py Val( 2p) 1.69430 0.06663 59 O 7 py Ryd( 3p) 0.00105 1.42938 60 O 7 pz Val( 2p) 1.84967 0.07214 61 O 7 pz Ryd( 3p) 0.00168 1.35955 62 O 7 dxy Ryd( 3d) 0.00246 2.67804 63 O 7 dxz Ryd( 3d) 0.00116 2.27952 64 O 7 dyz Ryd( 3d) 0.00089 2.25461 65 O 7 dx2y2 Ryd( 3d) 0.00199 2.35765 66 O 7 dz2 Ryd( 3d) 0.00085 2.33412 67 H 8 s Val( 1s) 0.93217 0.23375 68 H 8 s Ryd( 2s) 0.00830 0.93469 69 H 9 s Val( 1s) 0.79823 0.27705 70 H 9 s Ryd( 2s) 0.00288 0.84675 71 H 10 s Val( 1s) 0.80958 0.26785 72 H 10 s Ryd( 2s) 0.00441 0.86033 73 H 11 s Val( 1s) 0.82967 0.24805 74 H 11 s Ryd( 2s) 0.00453 0.84981 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70524 1.99999 4.69476 0.01049 6.70524 C 2 0.17373 1.99999 3.78690 0.03937 5.82627 C 3 -0.70524 1.99999 4.69476 0.01049 6.70524 H 4 0.19889 0.00000 0.79823 0.00288 0.80111 H 5 0.16581 0.00000 0.82967 0.00453 0.83419 H 6 0.18601 0.00000 0.80958 0.00441 0.81399 O 7 -0.92420 2.00000 6.91189 0.01231 8.92420 H 8 0.05952 0.00000 0.93217 0.00830 0.94048 H 9 0.19889 0.00000 0.79823 0.00288 0.80111 H 10 0.18601 0.00000 0.80958 0.00441 0.81399 H 11 0.16581 0.00000 0.82967 0.00453 0.83419 ==================================================================== * Total * -1.00000 7.99998 25.89542 0.10460 34.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 25.89542 ( 99.5978% of 26) Natural Minimal Basis 33.89540 ( 99.6923% of 34) Natural Rydberg Basis 0.10460 ( 0.3077% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.55)3p( 0.01) C 2 [core]2s( 0.91)2p( 2.87)3s( 0.01)3p( 0.03)3d( 0.01) C 3 [core]2s( 1.14)2p( 3.55)3p( 0.01) H 4 1s( 0.80) H 5 1s( 0.83) H 6 1s( 0.81) O 7 [core]2s( 1.72)2p( 5.19)3d( 0.01) H 8 1s( 0.93)2s( 0.01) H 9 1s( 0.80) H 10 1s( 0.81) H 11 1s( 0.83) 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 32.29170 1.70830 4 9 0 4 3 2 2 2 1.88 32.29170 1.70830 4 9 0 4 3 2 3 2 1.85 32.29170 1.70830 4 9 0 4 2 2 4 2 1.82 33.55751 0.44249 4 10 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 25.55752 ( 98.298% of 26) ================== ============================= Total Lewis 33.55751 ( 98.699% of 34) ----------------------------------------------------- Valence non-Lewis 0.36398 ( 1.071% of 34) Rydberg non-Lewis 0.07851 ( 0.231% of 34) ================== ============================= Total non-Lewis 0.44249 ( 1.301% of 34) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 7 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. (1.98057) LP ( 1) O 7 s( 64.52%)p 0.55( 35.46%)d 0.00( 0.02%) 0.0000 0.8032 0.0120 -0.0001 -0.4385 -0.0012 0.4028 0.0011 0.0000 0.0000 0.0123 0.0000 0.0000 -0.0009 0.0071 6. (1.85175) LP ( 2) O 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0058 0.0000 0.0249 -0.0216 0.0000 0.0000 7. (1.82756) LP ( 3) O 7 s( 0.03%)p99.99( 99.86%)d 3.37( 0.11%) 0.0000 0.0156 0.0087 0.0002 -0.6603 -0.0005 -0.7501 0.0042 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0326 -0.0016 8. (1.98776) BD ( 1) C 1- C 2 ( 54.41%) 0.7377* C 1 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.03%) 0.0000 0.5503 0.0017 -0.0021 0.0320 -0.0023 0.4718 0.0034 -0.6877 0.0178 0.0011 0.0002 -0.0146 -0.0057 0.0094 ( 45.59%) 0.6752* C 2 s( 25.11%)p 2.98( 74.82%)d 0.00( 0.07%) 0.0000 0.5011 0.0019 -0.0002 -0.0300 -0.0058 -0.4977 0.0088 0.7066 0.0153 0.0004 0.0042 -0.0223 -0.0101 0.0090 9. (1.99173) BD ( 1) C 1- H 9 ( 60.16%) 0.7756* C 1 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4814 -0.0040 0.0005 0.0351 -0.0021 0.4918 -0.0019 0.7241 0.0029 0.0010 0.0018 0.0234 -0.0066 0.0174 ( 39.84%) 0.6312* H 9 s(100.00%) 1.0000 0.0017 10. (1.99244) BD ( 1) C 1- H 10 ( 59.81%) 0.7734* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 0.4799 -0.0012 0.0007 -0.7440 -0.0046 -0.4629 -0.0027 0.0318 0.0078 0.0236 -0.0035 -0.0018 0.0102 -0.0150 ( 40.19%) 0.6339* H 10 s(100.00%) 1.0000 0.0053 11. (1.99403) BD ( 1) C 1- H 11 ( 58.91%) 0.7676* C 1 s( 23.48%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4846 -0.0035 0.0006 0.6655 0.0050 -0.5659 -0.0063 0.0304 0.0069 -0.0261 0.0037 -0.0023 0.0029 -0.0155 ( 41.09%) 0.6410* H 11 s(100.00%) 1.0000 0.0064 12. (1.98776) BD ( 1) C 2- C 3 ( 45.59%) 0.6752* C 2 s( 25.11%)p 2.98( 74.82%)d 0.00( 0.07%) 0.0000 0.5011 0.0019 -0.0002 -0.0300 -0.0058 -0.4977 0.0088 -0.7066 -0.0153 0.0004 -0.0042 0.0223 -0.0101 0.0090 ( 54.41%) 0.7377* C 3 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.03%) 0.0000 0.5503 0.0017 -0.0021 0.0320 -0.0023 0.4718 0.0034 0.6877 -0.0178 0.0011 -0.0002 0.0146 -0.0057 0.0094 13. (1.99409) BD ( 1) C 2- O 7 ( 36.97%) 0.6080* C 2 s( 28.36%)p 2.52( 71.52%)d 0.00( 0.12%) 0.0000 0.5302 -0.0497 0.0022 -0.6202 -0.0356 0.5718 0.0476 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0035 -0.0175 ( 63.03%) 0.7939* O 7 s( 35.49%)p 1.81( 64.28%)d 0.01( 0.23%) 0.0000 0.5952 -0.0259 0.0002 0.6076 0.0117 -0.5228 -0.0080 0.0000 0.0000 -0.0410 0.0000 0.0000 0.0042 -0.0241 14. (1.97166) BD ( 1) C 2- H 8 ( 55.93%) 0.7479* C 2 s( 21.44%)p 3.66( 78.45%)d 0.01( 0.11%) 0.0000 0.4617 0.0350 -0.0008 0.7800 -0.0347 0.4178 0.0145 0.0000 0.0000 0.0173 0.0000 0.0000 0.0250 -0.0140 ( 44.07%) 0.6638* H 8 s(100.00%) 0.9997 0.0236 15. (1.99173) BD ( 1) C 3- H 4 ( 60.16%) 0.7756* C 3 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4814 -0.0040 0.0005 0.0351 -0.0021 0.4918 -0.0019 -0.7241 -0.0029 0.0010 -0.0018 -0.0234 -0.0066 0.0174 ( 39.84%) 0.6312* H 4 s(100.00%) 1.0000 0.0017 16. (1.99403) BD ( 1) C 3- H 5 ( 58.91%) 0.7676* C 3 s( 23.48%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4846 -0.0035 0.0006 0.6655 0.0050 -0.5659 -0.0063 -0.0304 -0.0069 -0.0261 -0.0037 0.0023 0.0029 -0.0155 ( 41.09%) 0.6410* H 5 s(100.00%) 1.0000 0.0064 17. (1.99244) BD ( 1) C 3- H 6 ( 59.81%) 0.7734* C 3 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 0.4799 -0.0012 0.0007 -0.7440 -0.0046 -0.4629 -0.0027 -0.0318 -0.0078 0.0236 0.0035 0.0018 0.0102 -0.0150 ( 40.19%) 0.6339* H 6 s(100.00%) 1.0000 0.0053 ---------------- non-Lewis ---------------------------------------------------- 18. (0.08028) BD*( 1) C 1- C 2 ( 45.59%) 0.6752* C 1 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.03%) 0.0000 0.5503 0.0017 -0.0021 0.0320 -0.0023 0.4718 0.0034 -0.6877 0.0178 0.0011 0.0002 -0.0146 -0.0057 0.0094 ( 54.41%) -0.7377* C 2 s( 25.11%)p 2.98( 74.82%)d 0.00( 0.07%) 0.0000 0.5011 0.0019 -0.0002 -0.0300 -0.0058 -0.4977 0.0088 0.7066 0.0153 0.0004 0.0042 -0.0223 -0.0101 0.0090 19. (0.00784) BD*( 1) C 1- H 9 ( 39.84%) 0.6312* C 1 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4814 0.0040 -0.0005 -0.0351 0.0021 -0.4918 0.0019 -0.7241 -0.0029 -0.0010 -0.0018 -0.0234 0.0066 -0.0174 ( 60.16%) -0.7756* H 9 s(100.00%) -1.0000 -0.0017 20. (0.01484) BD*( 1) C 1- H 10 ( 40.19%) 0.6339* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 -0.4799 0.0012 -0.0007 0.7440 0.0046 0.4629 0.0027 -0.0318 -0.0078 -0.0236 0.0035 0.0018 -0.0102 0.0150 ( 59.81%) -0.7734* H 10 s(100.00%) -1.0000 -0.0053 21. (0.01758) BD*( 1) C 1- H 11 ( 41.09%) 0.6410* C 1 s( 23.48%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4846 0.0035 -0.0006 -0.6655 -0.0050 0.5659 0.0063 -0.0304 -0.0069 0.0261 -0.0037 0.0023 -0.0029 0.0155 ( 58.91%) -0.7676* H 11 s(100.00%) -1.0000 -0.0064 22. (0.08028) BD*( 1) C 2- C 3 ( 54.41%) 0.7377* C 2 s( 25.11%)p 2.98( 74.82%)d 0.00( 0.07%) 0.0000 -0.5011 -0.0019 0.0002 0.0300 0.0058 0.4977 -0.0088 0.7066 0.0153 -0.0004 0.0042 -0.0223 0.0101 -0.0090 ( 45.59%) -0.6752* C 3 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.03%) 0.0000 -0.5503 -0.0017 0.0021 -0.0320 0.0023 -0.4718 -0.0034 -0.6877 0.0178 -0.0011 0.0002 -0.0146 0.0057 -0.0094 23. (0.01063) BD*( 1) C 2- O 7 ( 63.03%) 0.7939* C 2 s( 28.36%)p 2.52( 71.52%)d 0.00( 0.12%) 0.0000 0.5302 -0.0497 0.0022 -0.6202 -0.0356 0.5718 0.0476 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0035 -0.0175 ( 36.97%) -0.6080* O 7 s( 35.49%)p 1.81( 64.28%)d 0.01( 0.23%) 0.0000 0.5952 -0.0259 0.0002 0.6076 0.0117 -0.5228 -0.0080 0.0000 0.0000 -0.0410 0.0000 0.0000 0.0042 -0.0241 24. (0.11228) BD*( 1) C 2- H 8 ( 44.07%) 0.6638* C 2 s( 21.44%)p 3.66( 78.45%)d 0.01( 0.11%) 0.0000 -0.4617 -0.0350 0.0008 -0.7800 0.0347 -0.4178 -0.0145 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0250 0.0140 ( 55.93%) -0.7479* H 8 s(100.00%) -0.9997 -0.0236 25. (0.00784) BD*( 1) C 3- H 4 ( 39.84%) 0.6312* C 3 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4814 0.0040 -0.0005 -0.0351 0.0021 -0.4918 0.0019 0.7241 0.0029 -0.0010 0.0018 0.0234 0.0066 -0.0174 ( 60.16%) -0.7756* H 4 s(100.00%) -1.0000 -0.0017 26. (0.01758) BD*( 1) C 3- H 5 ( 41.09%) 0.6410* C 3 s( 23.48%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4846 0.0035 -0.0006 -0.6655 -0.0050 0.5659 0.0063 0.0304 0.0069 0.0261 0.0037 -0.0023 -0.0029 0.0155 ( 58.91%) -0.7676* H 5 s(100.00%) -1.0000 -0.0064 27. (0.01484) BD*( 1) C 3- H 6 ( 40.19%) 0.6339* C 3 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 -0.4799 0.0012 -0.0007 0.7440 0.0046 0.4629 0.0027 0.0318 0.0078 -0.0236 -0.0035 -0.0018 -0.0102 0.0150 ( 59.81%) -0.7734* H 6 s(100.00%) -1.0000 -0.0053 28. (0.00344) RY ( 1) C 1 s( 19.62%)p 4.05( 79.46%)d 0.05( 0.93%) 0.0000 -0.0108 0.4424 0.0177 0.0077 -0.4728 -0.0058 0.3272 0.0108 0.6810 0.0832 -0.0199 -0.0347 -0.0275 -0.0017 29. (0.00106) RY ( 2) C 1 s( 2.28%)p37.63( 85.82%)d 5.22( 11.90%) 0.0000 -0.0050 0.1509 0.0003 0.0033 0.8265 0.0040 0.0585 0.0064 0.4142 0.1957 -0.2441 -0.0218 -0.0202 -0.1422 30. (0.00098) RY ( 3) C 1 s( 6.30%)p11.07( 69.71%)d 3.81( 23.99%) 0.0000 -0.0042 0.2490 0.0312 0.0098 -0.1186 -0.0039 -0.8165 -0.0065 0.1277 0.2452 -0.2155 0.1646 0.1882 0.2661 31. (0.00032) RY ( 4) C 1 s( 6.37%)p 1.62( 10.33%)d13.07( 83.30%) 0.0000 0.0032 0.2524 0.0026 -0.0132 0.2266 -0.0242 0.2198 -0.0125 -0.0519 -0.2905 0.1774 0.3610 -0.0195 0.7658 32. (0.00013) RY ( 5) C 1 s( 13.23%)p 0.95( 12.59%)d 5.60( 74.17%) 0.0000 -0.0024 0.3421 -0.1238 -0.0255 0.1203 0.0159 -0.3149 0.0066 0.1066 -0.6848 0.3681 -0.1460 0.1063 -0.3236 33. (0.00006) RY ( 6) C 1 s( 50.88%)p 0.63( 32.20%)d 0.33( 16.91%) 34. (0.00002) RY ( 7) C 1 s( 1.64%)p 1.02( 1.67%)d58.97( 96.69%) 35. (0.00001) RY ( 8) C 1 s( 4.96%)p 0.43( 2.14%)d18.74( 92.90%) 36. (0.00000) RY ( 9) C 1 s( 5.41%)p 0.50( 2.73%)d16.98( 91.87%) 37. (0.00000) RY (10) C 1 s( 89.34%)p 0.04( 3.62%)d 0.08( 7.04%) 38. (0.01328) RY ( 1) C 2 s( 13.51%)p 6.19( 83.69%)d 0.21( 2.80%) 0.0000 0.0554 0.3623 0.0276 -0.0263 0.5855 0.0416 -0.7012 0.0000 0.0000 -0.0959 0.0000 0.0000 -0.1344 -0.0279 39. (0.00801) RY ( 2) C 2 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0331 0.8393 0.0000 0.3604 -0.4056 0.0000 0.0000 40. (0.00598) RY ( 3) C 2 s( 13.63%)p 3.38( 46.01%)d 2.96( 40.37%) 0.0000 0.0009 0.3691 0.0026 -0.0225 0.4840 -0.0077 0.4746 0.0000 0.0000 0.0254 0.0000 0.0000 0.6293 -0.0834 41. (0.00197) RY ( 4) C 2 s( 28.51%)p 1.57( 44.79%)d 0.94( 26.70%) 0.0000 -0.0063 0.5328 -0.0348 -0.0570 -0.5856 -0.0096 -0.3188 0.0000 0.0000 0.3457 0.0000 0.0000 0.3382 -0.1822 42. (0.00078) RY ( 5) C 2 s( 0.00%)p 1.00( 28.90%)d 2.46( 71.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.5374 0.0000 -0.4428 0.7176 0.0000 0.0000 43. (0.00030) RY ( 6) C 2 s( 4.46%)p 0.08( 0.36%)d21.35( 95.18%) 0.0000 0.0087 0.1958 0.0785 -0.0185 0.0112 0.0293 0.0479 0.0000 0.0000 0.3038 0.0000 0.0000 -0.0498 0.9258 44. (0.00010) RY ( 7) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 -0.0788 0.0000 0.8210 0.5653 0.0000 0.0000 45. (0.00007) RY ( 8) C 2 s( 83.41%)p 0.01( 1.08%)d 0.19( 15.50%) 46. (0.00000) RY ( 9) C 2 s( 35.99%)p 0.47( 16.82%)d 1.31( 47.19%) 47. (0.00000) RY (10) C 2 s( 20.47%)p 0.37( 7.54%)d 3.52( 71.99%) 48. (0.00344) RY ( 1) C 3 s( 19.62%)p 4.05( 79.46%)d 0.05( 0.93%) 0.0000 -0.0108 0.4424 0.0177 0.0077 -0.4728 -0.0058 0.3272 -0.0108 -0.6810 0.0832 0.0199 0.0347 -0.0275 -0.0017 49. (0.00106) RY ( 2) C 3 s( 2.28%)p37.63( 85.82%)d 5.22( 11.90%) 0.0000 -0.0050 0.1509 0.0003 0.0033 0.8265 0.0040 0.0585 -0.0064 -0.4142 0.1957 0.2441 0.0218 -0.0202 -0.1422 50. (0.00098) RY ( 3) C 3 s( 6.30%)p11.07( 69.71%)d 3.81( 23.99%) 0.0000 -0.0042 0.2490 0.0312 0.0098 -0.1186 -0.0039 -0.8165 0.0065 -0.1277 0.2452 0.2155 -0.1646 0.1882 0.2661 51. (0.00032) RY ( 4) C 3 s( 6.37%)p 1.62( 10.33%)d13.07( 83.30%) 0.0000 0.0032 0.2524 0.0026 -0.0132 0.2266 -0.0242 0.2198 0.0125 0.0519 -0.2905 -0.1774 -0.3610 -0.0195 0.7658 52. (0.00013) RY ( 5) C 3 s( 13.23%)p 0.95( 12.59%)d 5.60( 74.17%) 0.0000 -0.0024 0.3421 -0.1238 -0.0255 0.1203 0.0159 -0.3149 -0.0066 -0.1066 -0.6848 -0.3681 0.1460 0.1063 -0.3236 53. (0.00006) RY ( 6) C 3 s( 50.88%)p 0.63( 32.20%)d 0.33( 16.91%) 54. (0.00002) RY ( 7) C 3 s( 1.64%)p 1.02( 1.67%)d58.97( 96.69%) 55. (0.00001) RY ( 8) C 3 s( 4.96%)p 0.43( 2.14%)d18.74( 92.90%) 56. (0.00000) RY ( 9) C 3 s( 5.41%)p 0.50( 2.73%)d16.98( 91.87%) 57. (0.00000) RY (10) C 3 s( 89.34%)p 0.04( 3.62%)d 0.08( 7.04%) 58. (0.00288) RY ( 1) H 4 s(100.00%) -0.0017 1.0000 59. (0.00456) RY ( 1) H 5 s(100.00%) -0.0064 1.0000 60. (0.00443) RY ( 1) H 6 s(100.00%) -0.0053 1.0000 61. (0.00172) RY ( 1) O 7 s( 1.48%)p65.67( 97.16%)d 0.92( 1.36%) 0.0000 -0.0002 0.1151 0.0393 0.0025 0.6547 -0.0010 0.7369 0.0000 0.0000 0.0584 0.0000 0.0000 0.0854 -0.0534 62. (0.00165) RY ( 2) O 7 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9899 0.0000 0.0760 -0.1198 0.0000 0.0000 63. (0.00004) RY ( 3) O 7 s( 49.88%)p 0.66( 32.88%)d 0.35( 17.23%) 64. (0.00003) RY ( 4) O 7 s( 5.24%)p 3.37( 17.66%)d14.72( 77.11%) 65. (0.00001) RY ( 5) O 7 s( 48.42%)p 0.49( 23.95%)d 0.57( 27.63%) 66. (0.00000) RY ( 6) O 7 s( 0.00%)p 1.00( 1.37%)d71.99( 98.63%) 67. (0.00000) RY ( 7) O 7 s( 3.73%)p 4.24( 15.82%)d21.57( 80.45%) 68. (0.00000) RY ( 8) O 7 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 69. (0.00000) RY ( 9) O 7 s( 90.48%)p 0.07( 6.26%)d 0.04( 3.26%) 70. (0.00000) RY (10) O 7 s( 0.72%)p 9.30( 6.67%)d99.99( 92.61%) 71. (0.00882) RY ( 1) H 8 s(100.00%) -0.0236 0.9997 72. (0.00288) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 73. (0.00443) RY ( 1) H 10 s(100.00%) -0.0053 1.0000 74. (0.00456) RY ( 1) H 11 s(100.00%) -0.0064 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 7 -- -- 90.0 137.2 -- -- -- -- 6. LP ( 2) O 7 -- -- 179.6 319.2 -- -- -- -- 7. LP ( 3) O 7 -- -- 90.0 229.1 -- -- -- -- 8. BD ( 1) C 1- C 2 143.7 90.0 144.4 86.8 2.0 35.5 268.4 1.3 9. BD ( 1) C 1- H 9 35.2 87.0 34.1 86.4 1.2 -- -- -- 12. BD ( 1) C 2- C 3 143.7 270.0 144.5 268.4 1.3 35.6 86.8 2.0 13. BD ( 1) C 2- O 7 90.0 138.1 -- -- -- 90.0 319.3 1.2 14. BD ( 1) C 2- H 8 90.0 21.9 90.0 26.9 5.0 -- -- -- 15. BD ( 1) C 3- H 4 144.8 87.0 145.9 86.4 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 5. LP ( 1) O 7 18. BD*( 1) C 1- C 2 0.71 0.83 0.022 5. LP ( 1) O 7 22. BD*( 1) C 2- C 3 0.71 0.83 0.022 5. LP ( 1) O 7 24. BD*( 1) C 2- H 8 0.71 0.83 0.022 5. LP ( 1) O 7 38. RY ( 1) C 2 8.20 1.25 0.090 5. LP ( 1) O 7 40. RY ( 3) C 2 0.53 1.84 0.028 6. LP ( 2) O 7 18. BD*( 1) C 1- C 2 16.30 0.50 0.080 6. LP ( 2) O 7 21. BD*( 1) C 1- H 11 1.28 0.54 0.024 6. LP ( 2) O 7 22. BD*( 1) C 2- C 3 16.30 0.50 0.080 6. LP ( 2) O 7 26. BD*( 1) C 3- H 5 1.28 0.54 0.024 6. LP ( 2) O 7 39. RY ( 2) C 2 2.12 1.27 0.046 6. LP ( 2) O 7 42. RY ( 5) C 2 1.60 2.00 0.051 7. LP ( 3) O 7 18. BD*( 1) C 1- C 2 5.30 0.50 0.046 7. LP ( 3) O 7 22. BD*( 1) C 2- C 3 5.30 0.50 0.046 7. LP ( 3) O 7 24. BD*( 1) C 2- H 8 25.21 0.50 0.100 7. LP ( 3) O 7 40. RY ( 3) C 2 2.45 1.51 0.054 7. LP ( 3) O 7 46. RY ( 9) C 2 1.02 1.85 0.039 7. LP ( 3) O 7 71. RY ( 1) H 8 0.59 0.85 0.020 8. BD ( 1) C 1- C 2 19. BD*( 1) C 1- H 9 0.58 0.91 0.021 8. BD ( 1) C 1- C 2 20. BD*( 1) C 1- H 10 0.50 0.90 0.019 8. BD ( 1) C 1- C 2 21. BD*( 1) C 1- H 11 0.52 0.88 0.019 8. BD ( 1) C 1- C 2 25. BD*( 1) C 3- H 4 1.80 0.91 0.036 8. BD ( 1) C 1- C 2 48. RY ( 1) C 3 0.70 1.29 0.027 8. BD ( 1) C 1- C 2 62. RY ( 2) O 7 0.61 1.61 0.028 8. BD ( 1) C 1- C 2 72. RY ( 1) H 9 0.58 1.11 0.023 9. BD ( 1) C 1- H 9 22. BD*( 1) C 2- C 3 2.35 0.83 0.039 10. BD ( 1) C 1- H 10 24. BD*( 1) C 2- H 8 1.85 0.84 0.035 11. BD ( 1) C 1- H 11 23. BD*( 1) C 2- O 7 2.16 1.01 0.042 12. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 9 1.80 0.91 0.036 12. BD ( 1) C 2- C 3 25. BD*( 1) C 3- H 4 0.58 0.91 0.021 12. BD ( 1) C 2- C 3 26. BD*( 1) C 3- H 5 0.52 0.88 0.019 12. BD ( 1) C 2- C 3 27. BD*( 1) C 3- H 6 0.50 0.90 0.019 12. BD ( 1) C 2- C 3 28. RY ( 1) C 1 0.70 1.29 0.027 12. BD ( 1) C 2- C 3 58. RY ( 1) H 4 0.58 1.11 0.023 12. BD ( 1) C 2- C 3 62. RY ( 2) O 7 0.61 1.61 0.028 13. BD ( 1) C 2- O 7 21. BD*( 1) C 1- H 11 0.97 1.10 0.029 13. BD ( 1) C 2- O 7 26. BD*( 1) C 3- H 5 0.97 1.10 0.029 14. BD ( 1) C 2- H 8 20. BD*( 1) C 1- H 10 3.26 0.83 0.047 14. BD ( 1) C 2- H 8 27. BD*( 1) C 3- H 6 3.26 0.83 0.047 14. BD ( 1) C 2- H 8 61. RY ( 1) O 7 0.90 1.57 0.034 15. BD ( 1) C 3- H 4 18. BD*( 1) C 1- C 2 2.35 0.83 0.039 16. BD ( 1) C 3- H 5 23. BD*( 1) C 2- O 7 2.16 1.01 0.042 17. BD ( 1) C 3- H 6 24. BD*( 1) C 2- H 8 1.85 0.84 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -9.96883 2. CR ( 1) C 2 1.99999 -9.99471 3. CR ( 1) C 3 1.99999 -9.96883 4. CR ( 1) O 7 2.00000 -18.78042 5. LP ( 1) O 7 1.98057 -0.25815 38(v),18(v),22(v),24(v) 40(v) 6. LP ( 2) O 7 1.85175 0.07109 18(v),22(v),39(v),42(v) 21(r),26(r) 7. LP ( 3) O 7 1.82756 0.07198 24(v),18(v),22(v),40(v) 46(v),71(r) 8. BD ( 1) C 1- C 2 1.98776 -0.26807 25(v),48(v),62(v),19(g) 72(v),21(g),20(g) 9. BD ( 1) C 1- H 9 1.99173 -0.26102 22(v) 10. BD ( 1) C 1- H 10 1.99244 -0.26117 24(v) 11. BD ( 1) C 1- H 11 1.99403 -0.26873 23(v) 12. BD ( 1) C 2- C 3 1.98776 -0.26807 19(v),28(v),62(v),25(g) 58(v),26(g),27(g) 13. BD ( 1) C 2- O 7 1.99409 -0.48579 21(v),26(v) 14. BD ( 1) C 2- H 8 1.97166 -0.20307 20(v),27(v),61(v) 15. BD ( 1) C 3- H 4 1.99173 -0.26102 18(v) 16. BD ( 1) C 3- H 5 1.99403 -0.26873 23(v) 17. BD ( 1) C 3- H 6 1.99244 -0.26117 24(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.08028 0.56822 19. BD*( 1) C 1- H 9 0.00784 0.63895 20. BD*( 1) C 1- H 10 0.01484 0.62922 21. BD*( 1) C 1- H 11 0.01758 0.61606 22. BD*( 1) C 2- C 3 0.08028 0.56822 23. BD*( 1) C 2- O 7 0.01063 0.74115 24. BD*( 1) C 2- H 8 0.11228 0.57446 25. BD*( 1) C 3- H 4 0.00784 0.63895 26. BD*( 1) C 3- H 5 0.01758 0.61606 27. BD*( 1) C 3- H 6 0.01484 0.62922 28. RY ( 1) C 1 0.00344 1.02372 29. RY ( 2) C 1 0.00106 1.05154 30. RY ( 3) C 1 0.00098 1.19452 31. RY ( 4) C 1 0.00032 2.07075 32. RY ( 5) C 1 0.00013 2.07206 33. RY ( 6) C 1 0.00006 1.79421 34. RY ( 7) C 1 0.00002 2.18150 35. RY ( 8) C 1 0.00001 2.08374 36. RY ( 9) C 1 0.00000 2.31363 37. RY (10) C 1 0.00000 3.81887 38. RY ( 1) C 2 0.01328 0.98740 39. RY ( 2) C 2 0.00801 1.34368 40. RY ( 3) C 2 0.00598 1.57752 41. RY ( 4) C 2 0.00197 1.64095 42. RY ( 5) C 2 0.00078 2.07382 43. RY ( 6) C 2 0.00030 2.46930 44. RY ( 7) C 2 0.00010 2.25184 45. RY ( 8) C 2 0.00007 4.18432 46. RY ( 9) C 2 0.00000 1.91802 47. RY (10) C 2 0.00000 2.57120 48. RY ( 1) C 3 0.00344 1.02372 49. RY ( 2) C 3 0.00106 1.05154 50. RY ( 3) C 3 0.00098 1.19452 51. RY ( 4) C 3 0.00032 2.07075 52. RY ( 5) C 3 0.00013 2.07206 53. RY ( 6) C 3 0.00006 1.79421 54. RY ( 7) C 3 0.00002 2.18150 55. RY ( 8) C 3 0.00001 2.08374 56. RY ( 9) C 3 0.00000 2.31363 57. RY (10) C 3 0.00000 3.81887 58. RY ( 1) H 4 0.00288 0.84575 59. RY ( 1) H 5 0.00456 0.84622 60. RY ( 1) H 6 0.00443 0.85728 61. RY ( 1) O 7 0.00172 1.36440 62. RY ( 2) O 7 0.00165 1.34347 63. RY ( 3) O 7 0.00004 2.14733 64. RY ( 4) O 7 0.00003 2.37332 65. RY ( 5) O 7 0.00001 1.64596 66. RY ( 6) O 7 0.00000 2.34391 67. RY ( 7) O 7 0.00000 2.09444 68. RY ( 8) O 7 0.00000 2.20735 69. RY ( 9) O 7 0.00000 3.74160 70. RY (10) O 7 0.00000 2.32015 71. RY ( 1) H 8 0.00882 0.92317 72. RY ( 1) H 9 0.00288 0.84575 73. RY ( 1) H 10 0.00443 0.85728 74. RY ( 1) H 11 0.00456 0.84622 ------------------------------- Total Lewis 33.55751 ( 98.6986%) Valence non-Lewis 0.36398 ( 1.0705%) Rydberg non-Lewis 0.07851 ( 0.2309%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1552592 words of 99971337 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 16 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.44249, f(w)=0.88238 converged after 27 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.44249 0.03305 0.88238 0.91155 0.91155 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 7. O 0 1 0 0 0 0 3 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.49 2 5.54 C 2- O 7, ( C 2- H 8), ( O 7), H 8 3 (2) 4.05 ( C 1- C 2), C 2- O 7, C 1, ( O 7) 4 (2) 4.05 ( C 2- C 3), C 2- O 7, C 3, ( O 7) 5 0.70 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 10 6 0.70 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 7 0.55 ( C 1- H 11), O 7- H 11, C 1, ( O 7) 8 0.55 ( C 3- H 5), H 5- O 7, C 3, ( O 7) 9 0.54 C 1- O 7, ( C 1- H 11), ( O 7), H 11 10 0.54 ( C 3- H 5), C 3- O 7, H 5, ( O 7) 11 0.49 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 12 0.49 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 13 0.28 C 1- C 2, ( C 1- H 11), ( C 2- O 7), O 7 14 0.28 C 2- C 3, ( C 2- O 7), ( C 3- H 5), O 7 15 0.20 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 16 0.20 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 17 0.17 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 8 18 0.17 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0480 0.9710 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.9930 c --- 0.8686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7913 i --- 0.1024 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.2018 2. C t 0.9710 0.0000 0.9710 0.0000 0.0000 0.0000 1.1307 0.9273 0.0000 c 0.8686 --- 0.8686 0.0000 0.0000 0.0000 0.7394 0.8173 0.0000 i 0.1024 --- 0.1024 0.0000 0.0000 0.0000 0.3914 0.1100 0.0000 3. C t 0.0000 0.9710 0.0480 0.9930 0.9863 0.9913 0.0054 0.0000 0.0000 c 0.0000 0.8686 --- 0.7913 0.8104 0.7968 0.0000 0.0000 0.0000 i 0.0000 0.1024 --- 0.2018 0.1758 0.1946 0.0054 0.0000 0.0000 4. H t 0.0000 0.0000 0.9930 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7913 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2018 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9863 0.0000 0.0054 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.0000 0.8104 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1758 0.0000 --- 0.0000 0.0055 0.0000 0.0000 6. H t 0.0000 0.0000 0.9913 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7968 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1946 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. O t 0.0054 1.1307 0.0054 0.0000 0.0055 0.0000 2.8474 0.0000 0.0000 c 0.0000 0.7394 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0054 0.3914 0.0054 0.0000 0.0055 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0588 0.0000 c 0.0000 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.1100 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 c 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 c 0.8104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9913 0.9863 c 0.7968 0.8104 i 0.1946 0.1758 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. O t 0.0000 0.0055 c 0.0000 0.0000 i 0.0000 0.0055 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0070 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0054 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9471 3.2671 0.6800 2. C 4.0000 3.2938 0.7062 3. C 3.9471 3.2671 0.6800 4. H 0.9930 0.7913 0.2018 5. H 0.9918 0.8105 0.1813 6. H 0.9913 0.7968 0.1946 7. O 1.1526 0.7395 0.4131 8. H 0.9273 0.8173 0.1100 9. H 0.9930 0.7913 0.2018 10. H 0.9913 0.7968 0.1946 11. H 0.9918 0.8105 0.1813 $NRTSTR STR ! Wgt = 80.49% LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 1846839 words (14.09 MB) Maximum scratch memory used by G09NBO was 36303 words (0.28 MB) Read Unf file /scratch/webmo-13362/379146/Gau-31615.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H7O(-1) isopropoxide NAtoms= 11 NBasis= 74 NBsUse= 74 ICharg= -1 Multip= 1 NE= 34 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= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -193.720072973 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C3H7O1(1-)\BESSELMAN\22-May-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C3H7O(-1) isopropoxide\\-1,1\C\C,1,1.574564173\C,2,1.574564173,1,1 07.4351903\H,3,1.099070673,2,108.5332581,1,-178.2004003,0\H,3,1.106879 768,2,114.8058471,1,-56.79785775,0\H,3,1.101843639,2,109.171073,1,65.2 9619268,0\O,2,1.31736793,1,113.2715735,3,125.8637671,0\H,2,1.158101395 ,1,102.7533064,3,-107.9579942,0\H,1,1.099070673,2,108.5332581,3,178.20 04003,0\H,1,1.101843639,2,109.171073,3,-65.29619268,0\H,1,1.106879768, 2,114.8058471,3,56.79785775,0\\Version=EM64L-G09RevD.01\State=1-A'\HF= -193.720073\RMSD=8.237e-09\Dipole=0.9701748,-0.6028763,-0.7122057\Quad rupole=-0.7803811,0.7328698,0.0475113,2.2504642,1.3180665,-1.6520665\P G=CS [SG(C1H1O1),X(C2H6)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 08:08:14 2019.