Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610698/Gau-3925.inp" -scrdir="/scratch/webmo-5066/610698/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3926. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C3H2O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.07521 1.30684 0. C 0.15043 2.61367 0. O 0.22369 3.88657 0. H 0.91109 -0.59834 0. H -0.97372 -0.48986 0. 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 0.075214 1.306837 0.000000 3 6 0 0.150427 2.613675 0.000000 4 8 0 0.223687 3.886568 0.000000 5 1 0 0.911093 -0.598339 0.000000 6 1 0 -0.973723 -0.489860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.618000 1.309000 0.000000 4 O 3.893000 2.584000 1.275000 0.000000 5 H 1.090000 2.080479 3.300855 4.537281 0.000000 6 H 1.090000 2.080479 3.300855 4.537281 1.887935 6 6 H 0.000000 Stoichiometry C3H2O Framework group C2V[C2(CCCO),SGV(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.914857 2 6 0 0.000000 0.000000 -0.605857 3 6 0 -0.000000 -0.000000 0.703143 4 8 0 -0.000000 -0.000000 1.978143 5 1 0 -0.000000 -0.943968 -2.459857 6 1 0 0.000000 0.943968 -2.459857 --------------------------------------------------------------------- Rotational constants (GHZ): 281.3764874 3.9272913 3.8732310 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 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 **** 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 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 85.6081871354 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 64 RedAO= T EigKep= 5.53D-04 NBF= 34 4 12 14 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 34 4 12 14 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) Virtual (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3060739. 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) = -190.641314938 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) Virtual (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.20309 -10.31648 -10.25309 -10.22163 -1.04114 Alpha occ. eigenvalues -- -0.81134 -0.70765 -0.51974 -0.48218 -0.47760 Alpha occ. eigenvalues -- -0.40987 -0.39871 -0.31236 -0.23518 Alpha virt. eigenvalues -- -0.11181 0.04027 0.09861 0.11145 0.13616 Alpha virt. eigenvalues -- 0.19150 0.28923 0.33338 0.47329 0.48954 Alpha virt. eigenvalues -- 0.51950 0.56832 0.62798 0.64210 0.70757 Alpha virt. eigenvalues -- 0.72516 0.82354 0.85234 0.88237 0.93510 Alpha virt. eigenvalues -- 1.00780 1.02386 1.07204 1.14559 1.30204 Alpha virt. eigenvalues -- 1.35810 1.44296 1.47388 1.48202 1.57763 Alpha virt. eigenvalues -- 1.69628 1.72775 1.79258 1.80315 1.87846 Alpha virt. eigenvalues -- 1.93896 1.98220 2.14925 2.20201 2.24949 Alpha virt. eigenvalues -- 2.37135 2.58527 2.86331 2.94936 2.98592 Alpha virt. eigenvalues -- 3.37069 4.01591 4.17163 4.47690 4.95283 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -19.20309 -10.31648 -10.25309 -10.22163 -1.04114 1 1 C 1S -0.00002 0.00010 0.99260 -0.01674 -0.00203 2 2S -0.00003 0.00014 0.04914 -0.00158 0.00282 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00028 0.00038 0.00046 -0.00114 0.00412 6 3S -0.00350 0.00750 -0.01235 0.00216 -0.01068 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00132 0.00262 -0.00103 0.00123 -0.00174 10 4XX -0.00001 0.00006 -0.00976 -0.00003 -0.00040 11 4YY -0.00003 0.00007 -0.00945 -0.00004 -0.00022 12 4ZZ -0.00024 0.00025 -0.00906 -0.00068 0.00212 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00500 0.01611 0.99250 -0.01208 17 2S 0.00010 -0.00081 0.00018 0.04908 0.02668 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00030 -0.00102 0.00056 0.00055 0.01650 21 3S -0.00740 0.01979 0.00685 -0.01361 -0.10179 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00760 0.01828 0.00000 -0.00300 -0.06100 25 4XX 0.00006 -0.00037 -0.00033 -0.01013 -0.00048 26 4YY 0.00006 -0.00036 -0.00044 -0.01012 -0.00049 27 4ZZ 0.00071 -0.00112 -0.00051 -0.00743 -0.00155 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00017 0.99311 -0.00011 -0.00581 -0.10767 32 2S 0.00006 0.04891 0.00019 -0.00110 0.20319 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00031 0.00059 0.00003 0.00107 0.16841 36 3S 0.00511 -0.02339 -0.00233 0.00682 0.13985 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.01038 0.02120 0.00218 -0.00409 -0.12374 40 4XX -0.00032 -0.00936 0.00006 -0.00027 -0.01904 41 4YY -0.00032 -0.00935 0.00006 -0.00025 -0.02099 42 4ZZ -0.00127 -0.00683 -0.00001 -0.00140 0.02726 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 O 1S 0.99268 0.00033 0.00003 -0.00002 -0.20258 47 2S 0.02491 0.00208 0.00013 -0.00009 0.43909 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00110 0.00025 0.00000 -0.00016 -0.15047 51 3S 0.01755 -0.01472 -0.00103 0.00115 0.48511 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00242 0.00476 0.00012 -0.00027 -0.07330 55 4XX -0.00843 0.00149 0.00006 -0.00009 -0.01087 56 4YY -0.00841 0.00148 0.00006 -0.00009 -0.01449 57 4ZZ -0.00784 0.00008 0.00010 0.00025 0.00659 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00004 -0.00005 -0.00031 -0.00007 0.00042 62 2S -0.00005 0.00009 0.00211 0.00019 -0.00002 63 6 H 1S 0.00004 -0.00005 -0.00031 -0.00007 0.00042 64 2S -0.00005 0.00009 0.00211 0.00019 -0.00002 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -0.81134 -0.70765 -0.51974 -0.48218 -0.47760 1 1 C 1S -0.14638 -0.13391 0.04144 0.00000 0.00017 2 2S 0.28740 0.26232 -0.09318 0.00000 0.00551 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44669 0.00000 5 2PZ 0.10341 0.00187 0.41477 0.00000 -0.18206 6 3S 0.23226 0.38958 0.09798 0.00000 -0.09642 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16609 0.00000 9 3PZ 0.01180 0.05347 0.23464 0.00000 -0.11522 10 4XX -0.01516 -0.01418 0.00192 0.00000 0.00119 11 4YY -0.00067 0.00468 -0.02370 0.00000 0.00974 12 4ZZ 0.00796 -0.00144 0.01577 0.00000 -0.00402 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01469 0.00000 16 2 C 1S -0.17131 0.06267 -0.08869 0.00000 -0.00618 17 2S 0.33079 -0.12376 0.17812 0.00000 0.00923 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.17644 0.00000 20 2PZ -0.03775 -0.31917 -0.24178 0.00000 0.20598 21 3S 0.20906 -0.05957 0.24081 0.00000 0.11125 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06825 0.00000 24 3PZ 0.01934 0.16782 0.26326 0.00000 -0.05201 25 4XX -0.01603 0.00585 -0.00592 0.00000 -0.00145 26 4YY -0.01771 0.00598 -0.00803 0.00000 -0.00103 27 4ZZ 0.01372 -0.00294 -0.00779 0.00000 -0.00158 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00977 0.00000 31 3 C 1S -0.07192 0.13023 0.07442 0.00000 0.04871 32 2S 0.15071 -0.26787 -0.15594 0.00000 -0.11989 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.09131 0.00000 35 2PZ -0.15517 0.22872 -0.02523 0.00000 -0.33037 36 3S 0.06508 -0.36050 -0.40280 0.00000 -0.03129 37 3PX 0.00000 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4XY 0.00000 29 4XZ 0.00503 30 4YZ 0.01202 31 3 C 1S 1.99251 32 2S 0.72018 33 2PX 0.45876 34 2PY 0.64695 35 2PZ 0.77322 36 3S 0.64051 37 3PX 0.27011 38 3PY 0.35852 39 3PZ -0.04132 40 4XX -0.02958 41 4YY -0.03291 42 4ZZ 0.02849 43 4XY 0.00000 44 4XZ 0.01849 45 4YZ 0.03258 46 4 O 1S 1.99249 47 2S 0.92981 48 2PX 0.85100 49 2PY 1.07715 50 2PZ 0.85706 51 3S 1.08726 52 3PX 0.55400 53 3PY 0.65411 54 3PZ 0.45686 55 4XX -0.01048 56 4YY -0.01573 57 4ZZ -0.00012 58 4XY 0.00000 59 4XZ 0.00915 60 4YZ 0.00778 61 5 H 1S 0.52367 62 2S 0.28709 63 6 H 1S 0.52367 64 2S 0.28709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392896 0.614337 -0.245704 0.000122 0.340581 0.340581 2 C 0.614337 4.905979 0.232790 -0.066199 -0.019053 -0.019053 3 C -0.245704 0.232790 5.307901 0.533339 0.004093 0.004093 4 O 0.000122 -0.066199 0.533339 7.983040 0.000021 0.000021 5 H 0.340581 -0.019053 0.004093 0.000021 0.526725 -0.041601 6 H 0.340581 -0.019053 0.004093 0.000021 -0.041601 0.526725 Mulliken charges: 1 1 C -0.442813 2 C 0.351199 3 C 0.163490 4 O -0.450344 5 H 0.189234 6 H 0.189234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064345 2 C 0.351199 3 C 0.163490 4 O -0.450344 Electronic spatial extent (au): = 307.7774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2733 Tot= 3.2733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3144 YY= -21.9734 ZZ= -22.1367 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1729 YY= 0.1681 ZZ= 0.0048 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -13.9979 XYY= 0.0000 XXY= -0.0000 XXZ= 4.0332 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3700 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.4237 YYYY= -27.2287 ZZZZ= -328.9006 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.3066 XXZZ= -60.3631 YYZZ= -54.1347 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 8.560818713542D+01 E-N=-6.154559642972D+02 KE= 1.885179552899D+02 Symmetry A1 KE= 1.736021515917D+02 Symmetry A2 KE= 8.394865107476D-35 Symmetry B1 KE= 6.060521274059D+00 Symmetry B2 KE= 8.855282424156D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.203093 29.029059 2 (A1)--O -10.316477 15.889985 3 (A1)--O -10.253088 15.879928 4 (A1)--O -10.221629 15.877686 5 (A1)--O -1.041143 2.719973 6 (A1)--O -0.811342 1.721201 7 (A1)--O -0.707654 1.755435 8 (A1)--O -0.519735 1.597395 9 (B2)--O -0.482182 1.003813 10 (A1)--O -0.477600 2.330415 11 (B1)--O -0.409873 1.604294 12 (B2)--O -0.398711 1.753014 13 (B1)--O -0.312364 1.425967 14 (B2)--O -0.235181 1.670814 15 (B1)--V -0.111808 1.627655 16 (B2)--V 0.040268 1.697777 17 (A1)--V 0.098611 1.237653 18 (B1)--V 0.111452 1.871327 19 (A1)--V 0.136162 2.157500 20 (B2)--V 0.191499 1.198392 21 (A1)--V 0.289229 1.475780 22 (A1)--V 0.333385 1.547340 23 (A1)--V 0.473288 2.023600 24 (B1)--V 0.489538 1.904760 25 (B2)--V 0.519502 1.880974 26 (B1)--V 0.568318 2.040931 27 (A1)--V 0.627975 2.038383 28 (B2)--V 0.642105 2.082732 29 (B1)--V 0.707570 2.275239 30 (A1)--V 0.725158 2.429863 31 (B2)--V 0.823545 2.739818 32 (B2)--V 0.852341 2.369392 33 (A1)--V 0.882367 2.732260 34 (A1)--V 0.935101 2.811360 35 (B1)--V 1.007795 3.345517 36 (A1)--V 1.023862 3.967797 37 (B2)--V 1.072036 2.905362 38 (A1)--V 1.145587 2.231015 39 (B1)--V 1.302043 2.536434 40 (A1)--V 1.358104 2.461659 41 (A2)--V 1.442962 2.561317 42 (A1)--V 1.473876 2.582096 43 (B2)--V 1.482019 2.753637 44 (A2)--V 1.577634 2.710631 45 (A1)--V 1.696283 2.791980 46 (B1)--V 1.727749 3.030717 47 (A1)--V 1.792584 2.989898 48 (A2)--V 1.803154 2.910801 49 (B2)--V 1.878463 3.278013 50 (A1)--V 1.938959 3.052894 51 (A2)--V 1.982204 3.113373 52 (A1)--V 2.149253 3.580368 53 (A1)--V 2.202010 3.728271 54 (B1)--V 2.249494 3.579523 55 (B2)--V 2.371347 3.782273 56 (A1)--V 2.585272 5.021696 57 (A1)--V 2.863315 5.169655 58 (B1)--V 2.949362 4.341720 59 (B2)--V 2.985918 4.388802 60 (A1)--V 3.370692 6.795562 61 (A1)--V 4.015914 10.023373 62 (A1)--V 4.171630 10.038118 63 (A1)--V 4.476896 10.952247 64 (A1)--V 4.952834 11.233198 Total kinetic energy from orbitals= 1.885179552899D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H2O Storage needed: 12628 in NPA, 16627 in NBO ( 104857372 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.11301 2 C 1 S Val( 2S) 1.08161 -0.25011 3 C 1 S Ryd( 3S) 0.00178 1.25474 4 C 1 S Ryd( 4S) 0.00001 3.77265 5 C 1 px Val( 2p) 0.84914 -0.14802 6 C 1 px Ryd( 3p) 0.00056 0.54028 7 C 1 py Val( 2p) 1.22521 -0.08772 8 C 1 py Ryd( 3p) 0.00126 0.82595 9 C 1 pz Val( 2p) 1.12554 -0.07166 10 C 1 pz Ryd( 3p) 0.00196 0.53073 11 C 1 dxy Ryd( 3d) 0.00000 1.63164 12 C 1 dxz Ryd( 3d) 0.00072 1.91420 13 C 1 dyz Ryd( 3d) 0.00138 2.21908 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.02066 15 C 1 dz2 Ryd( 3d) 0.00067 2.39303 16 C 2 S Cor( 1S) 1.99870 -10.08596 17 C 2 S Val( 2S) 0.89859 -0.16407 18 C 2 S Ryd( 3S) 0.00049 1.71450 19 C 2 S Ryd( 4S) 0.00007 3.08861 20 C 2 px Val( 2p) 1.00476 -0.11422 21 C 2 px Ryd( 3p) 0.00058 0.63905 22 C 2 py Val( 2p) 1.22486 -0.11591 23 C 2 py Ryd( 3p) 0.00589 0.67381 24 C 2 pz Val( 2p) 1.15727 -0.04709 25 C 2 pz Ryd( 3p) 0.00226 1.49029 26 C 2 dxy Ryd( 3d) 0.00000 1.70585 27 C 2 dxz Ryd( 3d) 0.00023 2.10982 28 C 2 dyz Ryd( 3d) 0.00101 2.14503 29 C 2 dx2y2 Ryd( 3d) 0.00001 1.71225 30 C 2 dz2 Ryd( 3d) 0.00074 3.22343 31 C 3 S Cor( 1S) 1.99889 -10.20191 32 C 3 S Val( 2S) 0.82961 -0.18516 33 C 3 S Ryd( 3S) 0.00190 2.22890 34 C 3 S Ryd( 4S) 0.00032 2.40132 35 C 3 px Val( 2p) 0.70461 -0.12095 36 C 3 px Ryd( 3p) 0.00080 0.57689 37 C 3 py Val( 2p) 0.98636 -0.12715 38 C 3 py Ryd( 3p) 0.00033 0.59193 39 C 3 pz Val( 2p) 0.87321 0.05631 40 C 3 pz Ryd( 3p) 0.01185 0.82099 41 C 3 dxy Ryd( 3d) 0.00000 1.67283 42 C 3 dxz Ryd( 3d) 0.00224 2.11561 43 C 3 dyz Ryd( 3d) 0.00454 2.13512 44 C 3 dx2y2 Ryd( 3d) 0.00001 1.67332 45 C 3 dz2 Ryd( 3d) 0.00120 3.16623 46 O 4 S Cor( 1S) 1.99984 -18.97712 47 O 4 S Val( 2S) 1.75657 -0.92949 48 O 4 S Ryd( 3S) 0.00222 1.90738 49 O 4 S Ryd( 4S) 0.00000 3.70125 50 O 4 px Val( 2p) 1.43355 -0.27900 51 O 4 px Ryd( 3p) 0.00035 0.99629 52 O 4 py Val( 2p) 1.76494 -0.28988 53 O 4 py Ryd( 3p) 0.00180 1.01583 54 O 4 pz Val( 2p) 1.49501 -0.31488 55 O 4 pz Ryd( 3p) 0.00045 1.11189 56 O 4 dxy Ryd( 3d) 0.00000 1.79563 57 O 4 dxz Ryd( 3d) 0.00245 2.04933 58 O 4 dyz Ryd( 3d) 0.00235 2.06821 59 O 4 dx2y2 Ryd( 3d) 0.00001 1.79581 60 O 4 dz2 Ryd( 3d) 0.00113 2.86172 61 H 5 S Val( 1S) 0.76766 0.05169 62 H 5 S Ryd( 2S) 0.00156 0.58316 63 H 6 S Val( 1S) 0.76766 0.05169 64 H 6 S Ryd( 2S) 0.00156 0.58316 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.28956 1.99901 4.28149 0.00907 6.28956 C 2 -0.29545 1.99870 4.28547 0.01127 6.29545 C 3 0.58412 1.99889 3.39379 0.02319 5.41588 O 4 -0.46067 1.99984 6.45007 0.01075 8.46067 H 5 0.23078 0.00000 0.76766 0.00156 0.76922 H 6 0.23078 0.00000 0.76766 0.00156 0.76922 ======================================================================= * Total * 0.00000 7.99644 19.94616 0.05740 28.00000 Natural Population -------------------------------------------------------- Core 7.99644 ( 99.9556% of 8) Valence 19.94616 ( 99.7308% of 20) Natural Minimal Basis 27.94260 ( 99.7950% of 28) Natural Rydberg Basis 0.05740 ( 0.2050% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.20) C 2 [core]2S( 0.90)2p( 3.39)3p( 0.01) C 3 [core]2S( 0.83)2p( 2.56)3p( 0.01)3d( 0.01) O 4 [core]2S( 1.76)2p( 4.69)3d( 0.01) H 5 1S( 0.77) H 6 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 26.60313 1.39687 4 7 0 3 2 3 0.85 2(2) 1.90 26.60313 1.39687 4 7 0 3 2 3 0.85 3(1) 1.80 27.42062 0.57938 4 8 0 2 1 2 0.18 4(2) 1.80 26.68327 1.31673 4 9 0 1 1 2 0.88 5(3) 1.80 27.42062 0.57938 4 8 0 2 1 2 0.18 6(1) 1.70 27.42062 0.57938 4 8 0 2 0 2 0.18 7(2) 1.70 27.42062 0.57938 4 8 0 2 0 2 0.18 8(1) 1.60 27.42062 0.57938 4 8 0 2 0 2 0.18 9(2) 1.60 27.42062 0.57938 4 8 0 2 0 2 0.18 10(1) 1.50 27.42062 0.57938 4 8 0 2 0 2 0.18 11(2) 1.50 27.42062 0.57938 4 8 0 2 0 2 0.18 12(1) 1.70 27.42062 0.57938 4 8 0 2 0 2 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99646 ( 99.956% of 8) Valence Lewis 19.42416 ( 97.121% of 20) ================== ============================ Total Lewis 27.42062 ( 97.931% of 28) ----------------------------------------------------- Valence non-Lewis 0.54201 ( 1.936% of 28) Rydberg non-Lewis 0.03737 ( 0.133% of 28) ================== ============================ Total non-Lewis 0.57938 ( 2.069% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98684) BD ( 1) C 1 - C 2 ( 48.77%) 0.6983* C 1 s( 37.15%)p 1.69( 62.80%)d 0.00( 0.06%) 0.0001 0.6089 -0.0256 0.0013 0.0000 0.0000 0.0000 -0.0000 0.7918 0.0314 0.0000 0.0000 -0.0000 -0.0007 0.0242 ( 51.23%) 0.7158* C 2 s( 53.35%)p 0.87( 46.61%)d 0.00( 0.04%) -0.0005 0.7304 -0.0021 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6824 -0.0220 0.0000 0.0000 0.0000 0.0021 0.0188 2. (1.82236) BD ( 2) C 1 - C 2 ( 45.68%) 0.6759* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.0000 0.0000 0.0000 ( 54.32%) 0.7370* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0000 3. (1.97698) BD ( 1) C 1 - H 5 ( 61.84%) 0.7864* C 1 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.06%) 0.0003 -0.5606 -0.0088 0.0006 0.0000 0.0000 0.7069 -0.0099 0.4304 0.0086 0.0000 0.0000 -0.0162 0.0170 0.0043 ( 38.16%) 0.6177* H 5 s(100.00%) -1.0000 -0.0050 4. (1.97698) BD ( 1) C 1 - H 6 ( 61.84%) 0.7864* C 1 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.06%) -0.0003 0.5606 0.0088 -0.0006 0.0000 0.0000 0.7069 -0.0099 -0.4304 -0.0086 0.0000 0.0000 -0.0162 -0.0170 -0.0043 ( 38.16%) 0.6177* H 6 s(100.00%) 1.0000 0.0050 5. (1.98806) BD ( 1) C 2 - C 3 ( 51.36%) 0.7167* C 2 s( 46.54%)p 1.15( 53.42%)d 0.00( 0.04%) -0.0003 0.6822 0.0025 0.0048 0.0000 0.0000 0.0000 0.0000 0.7309 -0.0063 0.0000 0.0000 0.0000 0.0009 0.0205 ( 48.64%) 0.6974* C 3 s( 56.94%)p 0.76( 43.04%)d 0.00( 0.02%) -0.0000 0.7544 0.0157 0.0074 0.0000 0.0000 0.0000 0.0000 -0.6560 0.0001 0.0000 0.0000 0.0000 0.0016 0.0157 6. (1.96055) BD ( 2) C 2 - C 3 ( 57.00%) 0.7550* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0246 0.0000 0.0000 ( 43.00%) 0.6557* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.0389 0.0000 0.0000 7. (1.99824) BD ( 1) C 3 - O 4 ( 36.30%) 0.6025* C 3 s( 42.84%)p 1.33( 57.03%)d 0.00( 0.13%) -0.0003 0.6539 -0.0262 -0.0116 0.0000 0.0000 0.0000 0.0000 0.7521 0.0687 0.0000 0.0000 0.0000 0.0024 0.0357 ( 63.70%) 0.7981* O 4 s( 31.76%)p 2.15( 68.17%)d 0.00( 0.08%) -0.0000 0.5626 -0.0327 0.0004 0.0000 0.0000 0.0000 0.0000 -0.8255 -0.0120 0.0000 0.0000 0.0000 0.0017 0.0275 8. (1.96637) BD ( 2) C 3 - O 4 ( 29.60%) 0.5440* C 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0488 0.0000 0.0000 0.0000 ( 70.40%) 0.8391* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 9. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 10. (1.99870) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99890) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99984) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 13. (1.98046) LP ( 1) O 4 s( 68.34%)p 0.46( 31.65%)d 0.00( 0.01%) -0.0004 0.8266 0.0140 -0.0002 0.0000 0.0000 0.0000 0.0000 0.5626 -0.0040 0.0000 0.0000 0.0000 0.0019 -0.0077 14. (1.76733) LP ( 2) O 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0360 0.0000 0.0000 15. (0.00208) RY*( 1) C 1 s( 53.43%)p 0.87( 46.30%)d 0.00( 0.26%) -0.0000 0.0099 0.7302 0.0322 0.0000 0.0000 -0.0000 0.0000 0.0415 -0.6792 0.0000 0.0000 0.0000 -0.0186 0.0477 16. (0.00205) RY*( 2) C 1 s( 0.00%)p 1.00( 55.64%)d 0.80( 44.36%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0257 0.7455 -0.0000 -0.0000 0.0000 0.0000 0.6660 -0.0000 -0.0000 17. (0.00014) RY*( 3) C 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 0.0000 0.0127 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.2541 0.0000 0.0000 0.0000 18. (0.00008) RY*( 4) C 1 s( 37.81%)p 1.25( 47.31%)d 0.39( 14.89%) 19. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 20. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 6.54%)d14.28( 93.46%) 22. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 44.41%)d 1.25( 55.59%) 23. (0.00001) RY*( 9) C 1 s( 0.07%)p 0.32( 0.02%)d99.99( 99.90%) 24. (0.00000) RY*(10) C 1 s( 8.69%)p 0.75( 6.48%)d 9.76( 84.83%) 25. (0.00598) RY*( 1) C 2 s( 0.00%)p 1.00( 94.69%)d 0.06( 5.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9729 0.0000 0.0000 0.0000 0.0000 -0.2304 0.0000 0.0000 26. (0.00191) RY*( 2) C 2 s( 4.25%)p22.48( 95.41%)d 0.08( 0.34%) -0.0000 -0.0215 0.2048 -0.0074 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 -0.9767 -0.0000 -0.0000 -0.0000 0.0236 0.0537 27. (0.00070) RY*( 3) C 2 s( 0.00%)p 1.00( 77.41%)d 0.29( 22.59%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.8798 0.0000 0.0000 0.0000 0.0000 0.0000 0.4753 0.0000 0.0000 0.0000 28. (0.00043) RY*( 4) C 2 s( 92.46%)p 0.05( 4.41%)d 0.03( 3.13%) 0.0000 -0.0005 0.9594 -0.0644 0.0000 0.0000 0.0000 0.0000 -0.0053 0.2099 0.0000 0.0000 0.0000 -0.0442 0.1714 29. (0.00014) RY*( 5) C 2 s( 0.00%)p 1.00( 5.37%)d17.62( 94.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 0.2308 0.0000 0.0000 0.0000 0.0000 0.9728 0.0000 0.0000 30. (0.00004) RY*( 6) C 2 s( 47.89%)p 0.00( 0.00%)d 1.09( 52.11%) 31. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 32. (0.00000) RY*( 8) C 2 s( 55.08%)p 0.00( 0.03%)d 0.81( 44.89%) 33. (0.00000) RY*( 9) C 2 s( 0.44%)p 0.25( 0.11%)d99.99( 99.45%) 34. (0.00000) RY*(10) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00876) RY*( 1) C 3 s( 1.77%)p55.40( 98.08%)d 0.08( 0.15%) 0.0000 0.0441 0.1243 -0.0177 -0.0000 -0.0000 -0.0000 -0.0000 0.0542 -0.9889 -0.0000 -0.0000 -0.0000 -0.0017 0.0388 36. (0.00498) RY*( 2) C 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0025 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 37. (0.00283) RY*( 3) C 3 s( 0.00%)p 1.00( 23.70%)d 3.22( 76.30%) 0.0000 0.0000 0.0000 0.0000 -0.0581 -0.4834 0.0000 0.0000 0.0000 0.0000 0.0000 0.8735 0.0000 0.0000 0.0000 38. (0.00111) RY*( 4) C 3 s( 93.28%)p 0.02( 1.66%)d 0.05( 5.06%) 0.0000 -0.0096 0.8989 -0.3531 0.0000 0.0000 0.0000 0.0000 0.0118 0.1283 0.0000 0.0000 0.0000 -0.0105 0.2248 39. (0.00005) RY*( 5) C 3 s( 86.22%)p 0.00( 0.15%)d 0.16( 13.64%) 40. (0.00001) RY*( 6) C 3 s( 18.89%)p 0.00( 0.05%)d 4.29( 81.06%) 41. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 76.54%)d 0.31( 23.46%) 43. (0.00000) RY*( 9) C 3 s( 0.07%)p 0.00( 0.00%)d99.99( 99.93%) 44. (0.00000) RY*(10) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00176) RY*( 1) O 4 s( 0.00%)p 1.00( 96.87%)d 0.03( 3.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9842 0.0000 0.0000 0.0000 0.0000 -0.1768 0.0000 0.0000 46. (0.00076) RY*( 2) O 4 s( 68.85%)p 0.41( 28.05%)d 0.05( 3.10%) 0.0000 0.0094 0.8287 0.0405 0.0000 0.0000 0.0000 0.0000 -0.0283 0.5289 0.0000 0.0000 0.0000 0.0030 0.1760 47. (0.00035) RY*( 3) O 4 s( 0.00%)p 1.00( 97.92%)d 0.02( 2.08%) 0.0000 0.0000 0.0000 0.0000 -0.0124 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1443 0.0000 0.0000 0.0000 48. (0.00005) RY*( 4) O 4 s( 16.90%)p 3.64( 61.45%)d 1.28( 21.65%) 49. (0.00000) RY*( 5) O 4 s( 99.35%)p 0.01( 0.58%)d 0.00( 0.06%) 50. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 2.26%)d43.30( 97.74%) 52. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 3.26%)d29.71( 96.74%) 53. (0.00000) RY*( 9) O 4 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.98%) 54. (0.00000) RY*(10) O 4 s( 14.79%)p 0.68( 10.10%)d 5.08( 75.12%) 55. (0.00158) RY*( 1) H 5 s(100.00%) -0.0050 1.0000 56. (0.00158) RY*( 1) H 6 s(100.00%) -0.0050 1.0000 57. (0.01062) BD*( 1) C 1 - C 2 ( 51.23%) 0.7158* C 1 s( 37.15%)p 1.69( 62.80%)d 0.00( 0.06%) 0.0001 0.6089 -0.0256 0.0013 0.0000 0.0000 0.0000 -0.0000 0.7918 0.0314 0.0000 0.0000 -0.0000 -0.0007 0.0242 ( 48.77%) -0.6983* C 2 s( 53.35%)p 0.87( 46.61%)d 0.00( 0.04%) -0.0005 0.7304 -0.0021 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6824 -0.0220 0.0000 0.0000 0.0000 0.0021 0.0188 58. (0.03279) BD*( 2) C 1 - C 2 ( 54.32%) 0.7370* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.0000 0.0000 0.0000 ( 45.68%) -0.6759* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0000 59. (0.02142) BD*( 1) C 1 - H 5 ( 38.16%) 0.6177* C 1 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.06%) -0.0003 0.5606 0.0088 -0.0006 -0.0000 -0.0000 -0.7069 0.0099 -0.4304 -0.0086 -0.0000 -0.0000 0.0162 -0.0170 -0.0043 ( 61.84%) -0.7864* H 5 s(100.00%) 1.0000 0.0050 60. (0.02142) BD*( 1) C 1 - H 6 ( 38.16%) 0.6177* C 1 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.06%) 0.0003 -0.5606 -0.0088 0.0006 -0.0000 -0.0000 -0.7069 0.0099 0.4304 0.0086 -0.0000 -0.0000 0.0162 0.0170 0.0043 ( 61.84%) -0.7864* H 6 s(100.00%) -1.0000 -0.0050 61. (0.02639) BD*( 1) C 2 - C 3 ( 48.64%) 0.6974* C 2 s( 46.54%)p 1.15( 53.42%)d 0.00( 0.04%) 0.0003 -0.6822 -0.0025 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.7309 0.0063 -0.0000 -0.0000 -0.0000 -0.0009 -0.0205 ( 51.36%) -0.7167* C 3 s( 56.94%)p 0.76( 43.04%)d 0.00( 0.02%) 0.0000 -0.7544 -0.0157 -0.0074 -0.0000 -0.0000 -0.0000 -0.0000 0.6560 -0.0001 -0.0000 -0.0000 -0.0000 -0.0016 -0.0157 62. (0.25134) BD*( 2) C 2 - C 3 ( 43.00%) 0.6557* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0246 -0.0000 -0.0000 ( 57.00%) -0.7550* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 0.0179 -0.0000 -0.0000 -0.0000 -0.0000 0.0389 -0.0000 -0.0000 63. (0.00357) BD*( 1) C 3 - O 4 ( 63.70%) 0.7981* C 3 s( 42.84%)p 1.33( 57.03%)d 0.00( 0.13%) -0.0003 0.6539 -0.0262 -0.0116 0.0000 0.0000 0.0000 0.0000 0.7521 0.0687 0.0000 0.0000 0.0000 0.0024 0.0357 ( 36.30%) -0.6025* O 4 s( 31.76%)p 2.15( 68.17%)d 0.00( 0.08%) -0.0000 0.5626 -0.0327 0.0004 0.0000 0.0000 0.0000 0.0000 -0.8255 -0.0120 0.0000 0.0000 0.0000 0.0017 0.0275 64. (0.17447) BD*( 2) C 3 - O 4 ( 70.40%) 0.8391* C 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0488 0.0000 0.0000 0.0000 ( 29.60%) -0.5440* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - C 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 5 120.0 270.0 122.2 270.0 2.2 -- -- -- 4. BD ( 1) C 1 - H 6 120.0 90.0 122.2 90.0 2.2 -- -- -- 6. BD ( 2) C 2 - C 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. BD ( 2) C 3 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 13. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- 62. BD*( 2) C 2 - C 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 64. BD*( 2) C 3 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 26. RY*( 2) C 2 0.82 2.32 0.039 1. BD ( 1) C 1 - C 2 / 35. RY*( 1) C 3 1.55 1.49 0.043 1. BD ( 1) C 1 - C 2 / 38. RY*( 4) C 3 2.62 4.06 0.092 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - H 5 0.71 1.25 0.027 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 6 0.71 1.25 0.027 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 2 - C 3 11.86 1.50 0.119 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 3 - O 4 3.89 1.28 0.063 2. BD ( 2) C 1 - C 2 / 27. RY*( 3) C 2 0.59 1.26 0.026 2. BD ( 2) C 1 - C 2 / 37. RY*( 3) C 3 1.69 2.05 0.055 2. BD ( 2) C 1 - C 2 / 58. BD*( 2) C 1 - C 2 3.61 0.34 0.032 2. BD ( 2) C 1 - C 2 / 64. BD*( 2) C 3 - O 4 38.14 0.29 0.093 3. BD ( 1) C 1 - H 5 / 25. RY*( 1) C 2 2.18 1.30 0.048 3. BD ( 1) C 1 - H 5 / 57. BD*( 1) C 1 - C 2 1.55 1.25 0.039 3. BD ( 1) C 1 - H 5 / 61. BD*( 1) C 2 - C 3 5.06 1.25 0.071 3. BD ( 1) C 1 - H 5 / 62. BD*( 2) C 2 - C 3 5.40 0.62 0.055 4. BD ( 1) C 1 - H 6 / 25. RY*( 1) C 2 2.18 1.30 0.048 4. BD ( 1) C 1 - H 6 / 57. BD*( 1) C 1 - C 2 1.55 1.25 0.039 4. BD ( 1) C 1 - H 6 / 61. BD*( 1) C 2 - C 3 5.06 1.25 0.071 4. BD ( 1) C 1 - H 6 / 62. BD*( 2) C 2 - C 3 5.40 0.62 0.055 5. BD ( 1) C 2 - C 3 / 15. RY*( 1) C 1 1.80 1.80 0.051 5. BD ( 1) C 2 - C 3 / 46. RY*( 2) O 4 1.30 2.99 0.056 5. BD ( 1) C 2 - C 3 / 57. BD*( 1) C 1 - C 2 9.32 1.53 0.107 5. BD ( 1) C 2 - C 3 / 63. BD*( 1) C 3 - O 4 1.04 1.31 0.033 6. BD ( 2) C 2 - C 3 / 16. RY*( 2) C 1 1.13 1.87 0.042 6. BD ( 2) C 2 - C 3 / 45. RY*( 1) O 4 1.48 1.32 0.040 6. BD ( 2) C 2 - C 3 / 59. BD*( 1) C 1 - H 5 6.18 0.74 0.061 6. BD ( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 6 6.18 0.74 0.061 6. BD ( 2) C 2 - C 3 / 62. BD*( 2) C 2 - C 3 2.88 0.36 0.030 7. BD ( 1) C 3 - O 4 / 26. RY*( 2) C 2 1.16 2.51 0.048 7. BD ( 1) C 3 - O 4 / 28. RY*( 4) C 2 0.54 3.03 0.036 7. BD ( 1) C 3 - O 4 / 35. RY*( 1) C 3 1.01 1.68 0.037 7. BD ( 1) C 3 - O 4 / 57. BD*( 1) C 1 - C 2 1.35 1.68 0.043 7. BD ( 1) C 3 - O 4 / 61. BD*( 1) C 2 - C 3 3.09 1.69 0.065 8. BD ( 2) C 3 - O 4 / 27. RY*( 3) C 2 0.85 1.35 0.031 8. BD ( 2) C 3 - O 4 / 58. BD*( 2) C 1 - C 2 9.06 0.42 0.055 9. CR ( 1) C 1 / 26. RY*( 2) C 2 1.73 11.63 0.126 9. CR ( 1) C 1 / 28. RY*( 4) C 2 1.00 12.15 0.099 9. CR ( 1) C 1 / 55. RY*( 1) H 5 0.52 10.69 0.066 9. CR ( 1) C 1 / 56. RY*( 1) H 6 0.52 10.69 0.066 9. CR ( 1) C 1 / 57. BD*( 1) C 1 - C 2 0.95 10.80 0.091 9. CR ( 1) C 1 / 61. BD*( 1) C 2 - C 3 5.98 10.80 0.228 10. CR ( 1) C 2 / 15. RY*( 1) C 1 2.46 11.05 0.147 10. CR ( 1) C 2 / 35. RY*( 1) C 3 2.79 10.77 0.155 10. CR ( 1) C 2 / 57. BD*( 1) C 1 - C 2 0.56 10.77 0.070 10. CR ( 1) C 2 / 59. BD*( 1) C 1 - H 5 0.60 10.53 0.071 10. CR ( 1) C 2 / 60. BD*( 1) C 1 - H 6 0.60 10.53 0.071 10. CR ( 1) C 2 / 63. BD*( 1) C 3 - O 4 4.74 10.56 0.200 11. CR ( 1) C 3 / 26. RY*( 2) C 2 2.23 11.72 0.144 11. CR ( 1) C 3 / 57. BD*( 1) C 1 - C 2 4.83 10.89 0.205 11. CR ( 1) C 3 / 61. BD*( 1) C 2 - C 3 1.39 10.89 0.110 11. CR ( 1) C 3 / 63. BD*( 1) C 3 - O 4 0.95 10.67 0.090 12. CR ( 1) O 4 / 35. RY*( 1) C 3 3.49 19.66 0.234 12. CR ( 1) O 4 / 61. BD*( 1) C 2 - C 3 2.93 19.67 0.216 13. LP ( 1) O 4 / 35. RY*( 1) C 3 8.06 1.45 0.097 13. LP ( 1) O 4 / 61. BD*( 1) C 2 - C 3 12.73 1.46 0.122 14. LP ( 2) O 4 / 36. RY*( 2) C 3 3.95 2.42 0.093 14. LP ( 2) O 4 / 41. RY*( 7) C 3 0.72 0.88 0.024 14. LP ( 2) O 4 / 52. RY*( 8) O 4 0.53 2.35 0.034 14. LP ( 2) O 4 / 62. BD*( 2) C 2 - C 3 59.60 0.35 0.129 62. BD*( 2) C 2 - C 3 / 29. RY*( 5) C 2 0.85 2.02 0.104 62. BD*( 2) C 2 - C 3 / 36. RY*( 2) C 3 1.00 2.08 0.114 62. BD*( 2) C 2 - C 3 / 41. RY*( 7) C 3 1.42 0.54 0.070 62. BD*( 2) C 2 - C 3 / 59. BD*( 1) C 1 - H 5 2.55 0.38 0.076 62. BD*( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 6 2.55 0.38 0.076 64. BD*( 2) C 3 - O 4 / 37. RY*( 3) C 3 0.50 1.76 0.089 64. BD*( 2) C 3 - O 4 / 42. RY*( 8) C 3 1.50 0.96 0.115 64. BD*( 2) C 3 - O 4 / 47. RY*( 3) O 4 0.71 1.02 0.081 64. BD*( 2) C 3 - O 4 / 58. BD*( 2) C 1 - C 2 32.33 0.05 0.113 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H2O) 1. BD ( 1) C 1 - C 2 1.98684 -0.80672 61(g),63(v),38(v),35(v) 26(g),59(g),60(g) 2. BD ( 2) C 1 - C 2 1.82236 -0.29917 64(v),58(g),37(v),27(g) 3. BD ( 1) C 1 - H 5 1.97698 -0.56155 62(v),61(v),25(v),57(g) 4. BD ( 1) C 1 - H 6 1.97698 -0.56155 62(v),61(v),25(v),57(g) 5. BD ( 1) C 2 - C 3 1.98806 -0.84241 57(g),15(v),46(v),63(g) 6. BD ( 2) C 2 - C 3 1.96055 -0.29900 59(v),60(v),62(g),45(v) 16(v) 7. BD ( 1) C 3 - O 4 1.99824 -0.99808 61(g),57(v),26(v),35(g) 28(v) 8. BD ( 2) C 3 - O 4 1.96637 -0.38449 58(v),27(v) 9. CR ( 1) C 1 1.99902 -10.11358 61(v),26(v),28(v),57(g) 55(v),56(v) 10. CR ( 1) C 2 1.99870 -10.08683 63(v),35(v),15(v),59(v) 60(v),57(g) 11. CR ( 1) C 3 1.99890 -10.20222 57(v),26(v),61(g),63(g) 12. CR ( 1) O 4 1.99984 -18.97829 35(v),61(v) 13. LP ( 1) O 4 1.98046 -0.77386 61(v),35(v) 14. LP ( 2) O 4 1.76733 -0.29061 62(v),36(v),41(v),52(g) 15. RY*( 1) C 1 0.00208 0.96254 16. RY*( 2) C 1 0.00205 1.57482 17. RY*( 3) C 1 0.00014 0.61056 18. RY*( 4) C 1 0.00008 1.07616 19. RY*( 5) C 1 0.00000 3.82183 20. RY*( 6) C 1 0.00000 1.63164 21. RY*( 7) C 1 0.00000 1.84466 22. RY*( 8) C 1 0.00000 1.46692 23. RY*( 9) C 1 0.00001 2.01170 24. RY*( 10) C 1 0.00000 2.07747 25. RY*( 1) C 2 0.00598 0.74327 26. RY*( 2) C 2 0.00191 1.51298 27. RY*( 3) C 2 0.00070 0.96426 28. RY*( 4) C 2 0.00043 2.03248 29. RY*( 5) C 2 0.00014 2.07577 30. RY*( 6) C 2 0.00004 3.18795 31. RY*( 7) C 2 0.00000 1.78387 32. RY*( 8) C 2 0.00000 2.75381 33. RY*( 9) C 2 0.00000 1.73368 34. RY*( 10) C 2 0.00000 1.70585 35. RY*( 1) C 3 0.00876 0.68066 36. RY*( 2) C 3 0.00498 2.13192 37. RY*( 3) C 3 0.00283 1.74964 38. RY*( 4) C 3 0.00111 3.25288 39. RY*( 5) C 3 0.00005 1.86523 40. RY*( 6) C 3 0.00001 2.79526 41. RY*( 7) C 3 0.00000 0.59407 42. RY*( 8) C 3 0.00000 0.94180 43. RY*( 9) C 3 0.00000 1.67633 44. RY*( 10) C 3 0.00000 1.67283 45. RY*( 1) O 4 0.00176 1.02509 46. RY*( 2) O 4 0.00076 2.14466 47. RY*( 3) O 4 0.00035 1.00101 48. RY*( 4) O 4 0.00005 1.38918 49. RY*( 5) O 4 0.00000 3.74789 50. RY*( 6) O 4 0.00000 1.79563 51. RY*( 7) O 4 0.00000 2.04428 52. RY*( 8) O 4 0.00000 2.05968 53. RY*( 9) O 4 0.00000 1.79572 54. RY*( 10) O 4 0.00000 2.29233 55. RY*( 1) H 5 0.00158 0.58034 56. RY*( 1) H 6 0.00158 0.58034 57. BD*( 1) C 1 - C 2 0.01062 0.68653 58. BD*( 2) C 1 - C 2 0.03279 0.03693 59. BD*( 1) C 1 - H 5 0.02142 0.43874 60. BD*( 1) C 1 - H 6 0.02142 0.43874 61. BD*( 1) C 2 - C 3 0.02639 0.68943 62. BD*( 2) C 2 - C 3 0.25134 0.05681 59(v),60(v),41(g),36(g) 29(g) 63. BD*( 1) C 3 - O 4 0.00357 0.47106 64. BD*( 2) C 3 - O 4 0.17447 -0.01407 58(v),42(g),47(g) ------------------------------- Total Lewis 27.42062 ( 97.9308%) Valence non-Lewis 0.54201 ( 1.9357%) Rydberg non-Lewis 0.03737 ( 0.1335%) ------------------------------- Total unit 1 28.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C3H2O1\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C3H2O\\0,1\C,0,0.,0.,0.\C,0,0.07521366,1.30683737,0.\C,0,0.15042732, 2.61367474,0.\O,0,0.22368738,3.88656827,0.\H,0,0.91109305,-0.59833891, 0.\H,0,-0.97372322,-0.48986027,0.\\Version=ES64L-G16RevB.01\State=1-A1 \HF=-190.6413149\RMSD=8.397e-09\Dipole=-0.0739972,-1.2857015,0.\Quadru pole=0.1246035,0.0039699,-0.1285733,-0.006966,0.,0.\PG=C02V [C2(C1C1C1 O1),SGV(H2)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:48:22 2019.