Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61836/Gau-464228.inp" -scrdir="/scratch/webmo-1704971/61836/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 464229. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** ----------------------------------------------------------------- #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; ------------- C2H6O-Ethanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.51973 B2 1.42446 B3 0.96908 B4 1.10271 B5 1.10271 B6 1.09498 B7 1.09498 B8 1.09582 A1 107.83791 A2 107.91364 A3 109.88009 A4 109.88009 A5 110.38345 A6 110.38345 A7 110.63426 D1 180. D2 121.15253 D3 -121.15253 D4 -59.77116 D5 59.77116 D6 180. 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 1.519726 3 8 0 1.355983 0.000000 1.956075 4 1 0 1.357264 0.000000 2.925158 5 1 0 -0.536457 0.887454 1.894706 6 1 0 -0.536457 -0.887454 1.894706 7 1 0 0.516751 0.886841 -0.381381 8 1 0 0.516751 -0.886841 -0.381381 9 1 0 -1.025518 0.000000 -0.386167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519726 0.000000 3 O 2.380109 1.424461 0.000000 4 H 3.224703 1.953817 0.969084 0.000000 5 H 2.159924 1.102710 2.091093 2.331434 0.000000 6 H 2.159924 1.102710 2.091093 2.331434 1.774908 7 H 1.094975 2.160493 2.637138 3.525074 2.507952 8 H 1.094975 2.160493 2.637138 3.525074 3.072124 9 H 1.095816 2.164282 3.340306 4.079525 2.495824 6 7 8 9 6 H 0.000000 7 H 3.072124 0.000000 8 H 2.507952 1.773682 0.000000 9 H 2.495824 1.779074 1.779074 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.172812 -0.411269 0.000000 2 6 0 0.000000 0.555209 0.000000 3 8 0 -1.199086 -0.213740 0.000000 4 1 0 -1.947767 0.401564 0.000000 5 1 0 0.051781 1.207677 0.887454 6 1 0 0.051781 1.207677 -0.887454 7 1 0 1.138503 -1.052601 0.886841 8 1 0 1.138503 -1.052601 -0.886841 9 1 0 2.123011 0.134566 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9818235 9.3510517 8.1320538 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6116540680 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 5.99D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. 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) = -155.033799160 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13709 -10.22826 -10.17170 -1.00887 -0.74322 Alpha occ. eigenvalues -- -0.60562 -0.51041 -0.45899 -0.39458 -0.37884 Alpha occ. eigenvalues -- -0.36060 -0.32521 -0.26153 Alpha virt. eigenvalues -- 0.07659 0.11920 0.15743 0.16220 0.17560 Alpha virt. eigenvalues -- 0.19930 0.21414 0.24007 0.52869 0.55882 Alpha virt. eigenvalues -- 0.56221 0.58415 0.66999 0.68388 0.80847 Alpha virt. eigenvalues -- 0.85089 0.87436 0.89565 0.90855 0.93579 Alpha virt. eigenvalues -- 0.99229 1.02276 1.02602 1.16348 1.37580 Alpha virt. eigenvalues -- 1.44688 1.48448 1.65520 1.74610 1.78939 Alpha virt. eigenvalues -- 1.92578 1.94699 2.03741 2.16775 2.22142 Alpha virt. eigenvalues -- 2.32837 2.38194 2.40821 2.49395 2.61492 Alpha virt. eigenvalues -- 2.83967 3.71824 4.17283 4.39861 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13709 -10.22826 -10.17170 -1.00887 -0.74322 1 1 C 1S 0.00001 0.00189 0.99290 -0.01629 -0.15643 2 2S 0.00011 -0.00024 0.05004 0.02756 0.29992 3 2PX -0.00011 0.00010 -0.00003 -0.02124 -0.03726 4 2PY -0.00001 -0.00009 0.00005 0.00851 0.03873 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 0.00487 -0.01698 0.03127 0.25572 7 3PX 0.00029 -0.00191 0.00084 -0.01056 0.00295 8 3PY 0.00028 0.00157 -0.00055 0.00429 0.00745 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 -0.00030 -0.00919 0.00387 0.00077 11 4YY 0.00001 -0.00023 -0.00918 0.00033 0.00126 12 4ZZ 0.00001 -0.00014 -0.00914 -0.00084 -0.00110 13 4XY -0.00000 0.00014 0.00007 -0.00298 -0.00222 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 0.00001 0.99304 -0.00214 -0.07517 -0.12367 17 2S 0.00023 0.04915 -0.00033 0.14369 0.24526 18 2PX -0.00024 -0.00046 -0.00009 -0.08704 0.10198 19 2PY -0.00025 -0.00031 0.00014 -0.05154 -0.02922 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00173 -0.01673 0.00432 0.04971 0.20233 22 3PX 0.00045 -0.00115 0.00173 -0.00724 0.02792 23 3PY 0.00071 0.00083 -0.00125 0.01176 0.00260 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00022 -0.00881 -0.00031 0.01258 -0.00589 26 4YY 0.00012 -0.00888 -0.00027 -0.00124 0.00183 27 4ZZ 0.00003 -0.00885 -0.00008 -0.00732 -0.00112 28 4XY 0.00015 0.00016 0.00013 0.01381 -0.00993 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 O 1S 0.99280 -0.00013 -0.00002 -0.20170 0.05194 32 2S 0.02606 -0.00029 -0.00011 0.44809 -0.11901 33 2PX -0.00009 -0.00012 -0.00009 0.00836 0.12143 34 2PY 0.00103 -0.00006 0.00003 0.11405 -0.02285 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01113 0.00274 0.00004 0.43031 -0.14125 37 3PX 0.00043 0.00037 0.00036 0.00505 0.05538 38 3PY 0.00002 0.00008 -0.00014 0.05548 -0.01068 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00797 -0.00066 0.00006 0.01419 0.00145 41 4YY -0.00798 -0.00038 -0.00004 0.00991 -0.00185 42 4ZZ -0.00791 -0.00008 -0.00014 -0.01058 0.00159 43 4XY -0.00003 -0.00037 -0.00002 -0.00532 0.01248 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 0.00043 -0.00004 0.00007 0.12918 -0.08230 47 2S -0.00107 0.00021 0.00028 0.00090 -0.01893 48 5 H 1S 0.00005 -0.00002 -0.00016 0.02545 0.07404 49 2S 0.00001 0.00275 0.00002 0.00036 0.01388 50 6 H 1S 0.00005 -0.00002 -0.00016 0.02545 0.07404 51 2S 0.00001 0.00275 0.00002 0.00036 0.01388 52 7 H 1S 0.00006 -0.00019 -0.00004 0.00591 0.09060 53 2S -0.00001 0.00013 0.00275 0.00172 0.01844 54 8 H 1S 0.00006 -0.00019 -0.00004 0.00591 0.09060 55 2S -0.00001 0.00013 0.00275 0.00172 0.01844 56 9 H 1S -0.00002 -0.00016 -0.00008 0.00410 0.09462 57 2S -0.00037 0.00001 0.00264 -0.00095 0.01690 6 7 8 9 10 O O O O O Eigenvalues -- -0.60562 -0.51041 -0.45899 -0.39458 -0.37884 1 1 C 1S 0.11828 0.00832 0.00000 0.00336 0.00593 2 2S -0.23333 -0.01211 0.00000 -0.00130 -0.01501 3 2PX -0.09922 -0.10693 0.00000 -0.09522 0.36806 4 2PY 0.09142 -0.08326 0.00000 0.32257 0.19330 5 2PZ 0.00000 0.00000 0.24328 0.00000 0.00000 6 3S -0.23544 -0.03691 0.00000 -0.05014 -0.01596 7 3PX -0.03535 -0.03984 0.00000 -0.05248 0.16193 8 3PY 0.03282 -0.04149 0.00000 0.12986 0.09011 9 3PZ 0.00000 0.00000 0.10864 0.00000 0.00000 10 4XX 0.00553 0.00110 0.00000 0.00995 0.01872 11 4YY 0.00343 -0.00485 0.00000 -0.00032 -0.00354 12 4ZZ -0.00612 0.00293 0.00000 -0.01541 -0.01225 13 4XY -0.01261 -0.00202 0.00000 -0.00318 0.01809 14 4XZ 0.00000 0.00000 -0.00724 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00618 0.00000 0.00000 16 2 C 1S -0.12944 0.01659 0.00000 -0.00441 0.01728 17 2S 0.26832 -0.03081 0.00000 0.01364 -0.03731 18 2PX -0.05908 -0.12583 0.00000 0.30980 -0.18030 19 2PY 0.10688 -0.27261 0.00000 -0.11308 0.01202 20 2PZ 0.00000 0.00000 0.36637 0.00000 0.00000 21 3S 0.25410 -0.03494 0.00000 0.00653 -0.05431 22 3PX -0.01627 -0.02897 0.00000 0.16552 -0.06234 23 3PY 0.05441 -0.10957 0.00000 -0.06929 0.01704 24 3PZ 0.00000 0.00000 0.14747 0.00000 0.00000 25 4XX -0.01445 0.00521 0.00000 -0.00424 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-0.20392 0.00000 -0.03485 -0.08026 47 2S -0.03627 -0.12296 0.00000 -0.01595 -0.07659 48 5 H 1S 0.12548 -0.10091 0.16432 -0.02728 -0.02323 49 2S 0.04543 -0.06281 0.12682 -0.01948 -0.01874 50 6 H 1S 0.12548 -0.10091 -0.16432 -0.02728 -0.02323 51 2S 0.04543 -0.06281 -0.12682 -0.01948 -0.01874 52 7 H 1S -0.11171 0.02039 0.11134 -0.12161 -0.08959 53 2S -0.04302 0.01514 0.07755 -0.09336 -0.07502 54 8 H 1S -0.11171 0.02039 -0.11134 -0.12161 -0.08959 55 2S -0.04302 0.01514 -0.07755 -0.09336 -0.07502 56 9 H 1S -0.10870 -0.07617 0.00000 0.04841 0.27721 57 2S -0.04522 -0.04585 0.00000 0.05547 0.25446 11 12 13 14 15 O O O V V Eigenvalues -- -0.36060 -0.32521 -0.26153 0.07659 0.11920 1 1 C 1S 0.00000 -0.02564 0.00000 0.02487 -0.10593 2 2S 0.00000 0.05338 0.00000 -0.04180 0.12537 3 2PX 0.00000 -0.17113 0.00000 -0.05412 0.10911 4 2PY 0.00000 0.19610 0.00000 0.00741 -0.07607 5 2PZ 0.37736 0.00000 0.04013 0.00000 0.00000 6 3S 0.00000 0.13984 0.00000 -0.26279 1.79017 7 3PX 0.00000 -0.06374 0.00000 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2S -0.00004 0.00033 -0.00110 -0.00322 -0.00359 52 7 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 53 2S -0.00000 0.00005 -0.00018 0.00016 0.00038 54 8 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 55 2S -0.00000 0.00005 -0.00018 0.00016 0.00038 56 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00000 0.00008 0.00015 -0.00001 0.00000 36 37 38 39 40 36 3S 0.75855 37 3PX 0.00000 0.14282 38 3PY 0.00000 0.00000 0.27480 39 3PZ 0.00000 0.00000 0.00000 0.47731 40 4XX 0.00659 0.00000 0.00000 0.00000 0.00093 41 4YY -0.01867 0.00000 0.00000 0.00000 0.00012 42 4ZZ -0.00746 0.00000 0.00000 0.00000 -0.00006 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 -0.00097 0.05362 0.04874 0.00000 0.00268 47 2S -0.06480 0.02768 0.02437 0.00000 0.00128 48 5 H 1S -0.00004 -0.00076 -0.00276 -0.00333 -0.00001 49 2S 0.00752 -0.00324 -0.01247 -0.01630 -0.00021 50 6 H 1S -0.00004 -0.00076 -0.00276 -0.00333 -0.00001 51 2S 0.00752 -0.00324 -0.01247 -0.01630 -0.00021 52 7 H 1S -0.00016 -0.00023 0.00003 -0.00000 -0.00000 53 2S 0.00024 -0.00106 0.00105 0.00238 -0.00004 54 8 H 1S -0.00016 -0.00023 0.00003 -0.00000 -0.00000 55 2S 0.00024 -0.00106 0.00105 0.00238 -0.00004 56 9 H 1S 0.00002 0.00005 0.00000 0.00000 -0.00000 57 2S 0.00147 0.00143 -0.00008 0.00000 -0.00004 41 42 43 44 45 41 4YY 0.00445 42 4ZZ -0.00001 0.00037 43 4XY -0.00000 0.00000 0.00243 44 4XZ 0.00000 0.00000 0.00000 0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00178 46 4 H 1S 0.00572 -0.00054 0.00607 0.00000 0.00000 47 2S 0.00434 -0.00007 0.00062 0.00000 0.00000 48 5 H 1S -0.00001 -0.00000 0.00004 0.00003 0.00000 49 2S -0.00050 0.00000 0.00003 0.00012 -0.00011 50 6 H 1S -0.00001 -0.00000 0.00004 0.00003 0.00000 51 2S -0.00050 0.00000 0.00003 0.00012 -0.00011 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00002 0.00001 0.00001 -0.00001 -0.00001 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00002 0.00001 0.00001 -0.00001 -0.00001 56 9 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.19936 47 2S 0.06774 0.06851 48 5 H 1S -0.00002 -0.00036 0.22075 49 2S -0.00089 -0.00276 0.12517 0.19326 50 6 H 1S -0.00002 -0.00036 -0.00066 -0.01101 0.22075 51 2S -0.00089 -0.00276 -0.01101 -0.03821 0.12517 52 7 H 1S 0.00000 0.00001 -0.00001 -0.00073 0.00000 53 2S -0.00001 -0.00010 -0.00095 -0.00575 0.00047 54 8 H 1S 0.00000 0.00001 0.00000 0.00038 -0.00001 55 2S -0.00001 -0.00010 0.00047 0.00523 -0.00095 56 9 H 1S -0.00000 -0.00001 -0.00001 -0.00027 -0.00001 57 2S -0.00001 -0.00030 -0.00014 0.00045 -0.00014 51 52 53 54 55 51 2S 0.19326 52 7 H 1S 0.00038 0.21077 53 2S 0.00523 0.10423 0.13842 54 8 H 1S -0.00073 -0.00042 -0.00620 0.21077 55 2S -0.00575 -0.00620 -0.01884 0.10423 0.13842 56 9 H 1S -0.00027 -0.00041 -0.00577 -0.00041 -0.00577 57 2S 0.00045 -0.00636 -0.01534 -0.00636 -0.01534 56 57 56 9 H 1S 0.21173 57 2S 0.11015 0.14879 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67973 3 2PX 0.70414 4 2PY 0.70579 5 2PZ 0.72267 6 3S 0.62972 7 3PX 0.28824 8 3PY 0.31868 9 3PZ 0.37360 10 4XX 0.00117 11 4YY -0.00224 12 4ZZ 0.00577 13 4XY 0.00905 14 4XZ 0.00128 15 4YZ 0.01220 16 2 C 1S 1.99193 17 2S 0.69094 18 2PX 0.61182 19 2PY 0.68929 20 2PZ 0.73723 21 3S 0.52290 22 3PX 0.17844 23 3PY 0.25349 24 3PZ 0.29975 25 4XX 0.00155 26 4YY -0.00104 27 4ZZ 0.00431 28 4XY 0.01741 29 4XZ 0.00865 30 4YZ 0.01907 31 3 O 1S 1.99249 32 2S 0.90015 33 2PX 0.80597 34 2PY 0.95430 35 2PZ 1.15892 36 3S 0.98616 37 3PX 0.41886 38 3PY 0.59488 39 3PZ 0.77510 40 4XX 0.02025 41 4YY 0.00086 42 4ZZ -0.01406 43 4XY 0.01496 44 4XZ 0.00146 45 4YZ 0.00279 46 4 H 1S 0.48194 47 2S 0.12860 48 5 H 1S 0.53823 49 2S 0.34392 50 6 H 1S 0.53823 51 2S 0.34392 52 7 H 1S 0.52494 53 2S 0.31724 54 8 H 1S 0.52494 55 2S 0.31724 56 9 H 1S 0.52615 57 2S 0.33418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081914 0.385253 -0.056853 0.007162 -0.042293 -0.042293 2 C 0.385253 4.764491 0.256402 -0.022465 0.366232 0.366232 3 O -0.056853 0.256402 8.253986 0.231086 -0.039898 -0.039898 4 H 0.007162 -0.022465 0.231086 0.403344 -0.004031 -0.004031 5 H -0.042293 0.366232 -0.039898 -0.004031 0.664349 -0.060886 6 H -0.042293 0.366232 -0.039898 -0.004031 -0.060886 0.664349 7 H 0.374222 -0.031286 0.002601 -0.000098 -0.007436 0.006080 8 H 0.374222 -0.031286 0.002601 -0.000098 0.006080 -0.007436 9 H 0.360320 -0.027848 0.003052 -0.000320 0.000034 0.000034 7 8 9 1 C 0.374222 0.374222 0.360320 2 C -0.031286 -0.031286 -0.027848 3 O 0.002601 0.002601 0.003052 4 H -0.000098 -0.000098 -0.000320 5 H -0.007436 0.006080 0.000034 6 H 0.006080 -0.007436 0.000034 7 H 0.557634 -0.031661 -0.027877 8 H -0.031661 0.557634 -0.027877 9 H -0.027877 -0.027877 0.580810 Mulliken charges: 1 1 C -0.441656 2 C -0.025725 3 O -0.613080 4 H 0.389451 5 H 0.117849 6 H 0.117849 7 H 0.157820 8 H 0.157820 9 H 0.139671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013655 2 C 0.209973 3 O -0.223628 Electronic spatial extent (au): = 193.5914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5613 Z= -0.0000 Tot= 1.5614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3406 YY= -19.7164 ZZ= -19.9414 XY= -2.4092 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6589 YY= -0.7169 ZZ= -0.9420 XY= -2.4092 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2049 YYY= -0.3099 ZZZ= -0.0000 XYY= -2.0598 XXY= 4.4054 XXZ= 0.0000 XZZ= -1.4418 YZZ= -0.2947 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6209 YYYY= -59.9117 ZZZZ= -32.3951 XXXY= 3.9205 XXXZ= 0.0000 YYYX= 8.4152 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.5834 XXZZ= -31.8706 YYZZ= -14.1413 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.1513 N-N= 8.161165406800D+01 E-N=-5.251322448966D+02 KE= 1.536195818773D+02 Symmetry A' KE= 1.450090866824D+02 Symmetry A" KE= 8.610495194828D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137089 29.029317 2 O -10.228264 15.887283 3 O -10.171702 15.881662 4 O -1.008867 2.499769 5 O -0.743219 1.479230 6 O -0.605620 1.482063 7 O -0.510407 1.548032 8 O -0.458988 1.013452 9 O -0.394579 1.564363 10 O -0.378841 1.249441 11 O -0.360595 1.168558 12 O -0.325214 1.883383 13 O -0.261530 2.123237 14 V 0.076586 1.142174 15 V 0.119198 1.094661 16 V 0.157429 0.936256 17 V 0.162197 1.163277 18 V 0.175596 0.986530 19 V 0.199296 0.981344 20 V 0.214142 1.861209 21 V 0.240071 1.487331 22 V 0.528690 1.688434 23 V 0.558816 1.637485 24 V 0.562212 2.382728 25 V 0.584154 1.898410 26 V 0.669987 2.613809 27 V 0.683879 2.181760 28 V 0.808466 2.786994 29 V 0.850886 2.586836 30 V 0.874364 2.690976 31 V 0.895654 2.613343 32 V 0.908553 2.626752 33 V 0.935788 2.715761 34 V 0.992293 2.700784 35 V 1.022764 3.135959 36 V 1.026024 2.554943 37 V 1.163479 2.766286 38 V 1.375803 2.652841 39 V 1.446879 2.570010 40 V 1.484479 2.626895 41 V 1.655197 2.659189 42 V 1.746100 2.801321 43 V 1.789393 3.083206 44 V 1.925782 3.130014 45 V 1.946986 3.349876 46 V 2.037413 3.623538 47 V 2.167747 3.460422 48 V 2.221417 3.667725 49 V 2.328372 3.660769 50 V 2.381944 3.719939 51 V 2.408210 3.679729 52 V 2.493951 3.869949 53 V 2.614918 4.185417 54 V 2.839666 4.546225 55 V 3.718236 10.263001 56 V 4.172829 10.194709 57 V 4.398610 10.259011 Total kinetic energy from orbitals= 1.536195818773D+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: C2H6O-Ethanol Storage needed: 10059 in NPA, 13263 in NBO ( 104857105 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99945 -10.04381 2 C 1 S Val( 2S) 1.11499 -0.25745 3 C 1 S Ryd( 3S) 0.00054 1.23246 4 C 1 S Ryd( 4S) 0.00001 4.23767 5 C 1 px Val( 2p) 1.14483 -0.07191 6 C 1 px Ryd( 3p) 0.00189 0.60730 7 C 1 py Val( 2p) 1.18108 -0.07218 8 C 1 py Ryd( 3p) 0.00118 0.60514 9 C 1 pz Val( 2p) 1.24997 -0.07476 10 C 1 pz Ryd( 3p) 0.00107 0.62624 11 C 1 dxy Ryd( 3d) 0.00087 2.23918 12 C 1 dxz Ryd( 3d) 0.00010 1.81262 13 C 1 dyz Ryd( 3d) 0.00120 2.20155 14 C 1 dx2y2 Ryd( 3d) 0.00033 1.91137 15 C 1 dz2 Ryd( 3d) 0.00071 2.10382 16 C 2 S Cor( 1S) 1.99933 -10.11263 17 C 2 S Val( 2S) 1.02644 -0.24215 18 C 2 S Ryd( 3S) 0.00264 1.19589 19 C 2 S Ryd( 4S) 0.00004 4.22641 20 C 2 px Val( 2p) 0.80877 -0.06042 21 C 2 px Ryd( 3p) 0.00154 0.58153 22 C 2 py Val( 2p) 1.03690 -0.06553 23 C 2 py Ryd( 3p) 0.00220 0.58909 24 C 2 pz Val( 2p) 1.20860 -0.07541 25 C 2 pz Ryd( 3p) 0.00146 0.71812 26 C 2 dxy Ryd( 3d) 0.00172 2.29014 27 C 2 dxz Ryd( 3d) 0.00117 1.85441 28 C 2 dyz Ryd( 3d) 0.00189 2.18860 29 C 2 dx2y2 Ryd( 3d) 0.00131 2.01982 30 C 2 dz2 Ryd( 3d) 0.00092 2.13055 31 O 3 S Cor( 1S) 1.99984 -18.95381 32 O 3 S Val( 2S) 1.69415 -0.86725 33 O 3 S Ryd( 3S) 0.00159 1.42654 34 O 3 S Ryd( 4S) 0.00001 3.64250 35 O 3 px Val( 2p) 1.40002 -0.25547 36 O 3 px Ryd( 3p) 0.00208 1.16714 37 O 3 py Val( 2p) 1.68767 -0.28305 38 O 3 py Ryd( 3p) 0.00092 1.09514 39 O 3 pz Val( 2p) 1.96062 -0.27861 40 O 3 pz Ryd( 3p) 0.00200 1.01294 41 O 3 dxy Ryd( 3d) 0.00171 2.56316 42 O 3 dxz Ryd( 3d) 0.00005 1.92350 43 O 3 dyz Ryd( 3d) 0.00192 1.85366 44 O 3 dx2y2 Ryd( 3d) 0.00154 2.01275 45 O 3 dz2 Ryd( 3d) 0.00096 2.22790 46 H 4 S Val( 1S) 0.52908 0.14211 47 H 4 S Ryd( 2S) 0.00147 0.60651 48 H 5 S Val( 1S) 0.80758 0.06986 49 H 5 S Ryd( 2S) 0.00209 0.63514 50 H 6 S Val( 1S) 0.80758 0.06986 51 H 6 S Ryd( 2S) 0.00209 0.63514 52 H 7 S Val( 1S) 0.76445 0.09661 53 H 7 S Ryd( 2S) 0.00152 0.65540 54 H 8 S Val( 1S) 0.76445 0.09661 55 H 8 S Ryd( 2S) 0.00152 0.65540 56 H 9 S Val( 1S) 0.76916 0.08480 57 H 9 S Ryd( 2S) 0.00077 0.64940 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69822 1.99945 4.69087 0.00790 6.69822 C 2 -0.09494 1.99933 4.08071 0.01490 6.09494 O 3 -0.75507 1.99984 6.74246 0.01277 8.75507 H 4 0.46945 0.00000 0.52908 0.00147 0.53055 H 5 0.19033 0.00000 0.80758 0.00209 0.80967 H 6 0.19033 0.00000 0.80758 0.00209 0.80967 H 7 0.23403 0.00000 0.76445 0.00152 0.76597 H 8 0.23403 0.00000 0.76445 0.00152 0.76597 H 9 0.23007 0.00000 0.76916 0.00077 0.76993 ======================================================================= * Total * -0.00000 5.99862 19.95634 0.04504 26.00000 Natural Population -------------------------------------------------------- Core 5.99862 ( 99.9770% of 6) Valence 19.95634 ( 99.7817% of 20) Natural Minimal Basis 25.95496 ( 99.8268% of 26) Natural Rydberg Basis 0.04504 ( 0.1732% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.58) C 2 [core]2S( 1.03)2p( 3.05)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 4 1S( 0.53) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.76) H 8 1S( 0.76) H 9 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 25.86623 0.13377 3 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99862 ( 99.977% of 6) Valence Lewis 19.86761 ( 99.338% of 20) ================== ============================ Total Lewis 25.86623 ( 99.485% of 26) ----------------------------------------------------- Valence non-Lewis 0.10845 ( 0.417% of 26) Rydberg non-Lewis 0.02532 ( 0.097% of 26) ================== ============================ Total non-Lewis 0.13377 ( 0.515% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99189) BD ( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 27.77%)p 2.60( 72.19%)d 0.00( 0.04%) 0.0003 0.5268 -0.0146 0.0014 -0.6519 -0.0110 0.5448 0.0086 0.0000 -0.0000 -0.0174 -0.0000 0.0000 0.0034 -0.0102 ( 49.76%) 0.7054* C 2 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0001 0.5381 -0.0125 0.0016 0.6407 0.0001 -0.5471 -0.0016 -0.0000 0.0000 -0.0195 -0.0000 -0.0000 0.0017 -0.0089 2. (1.98972) BD ( 1) C 1 - H 7 ( 61.84%) 0.7864* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) 0.0000 0.4919 0.0042 -0.0004 -0.0267 0.0096 -0.5070 -0.0036 0.7068 -0.0087 0.0012 -0.0014 -0.0201 -0.0065 0.0126 ( 38.16%) 0.6178* H 7 s(100.00%) 1.0000 0.0018 3. (1.98972) BD ( 1) C 1 - H 8 ( 61.84%) 0.7864* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) 0.0000 0.4919 0.0042 -0.0004 -0.0267 0.0096 -0.5070 -0.0036 -0.7068 0.0087 0.0012 0.0014 0.0201 -0.0065 0.0126 ( 38.16%) 0.6178* H 8 s(100.00%) 1.0000 0.0018 4. (1.98558) BD ( 1) C 1 - H 9 ( 61.39%) 0.7835* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) -0.0000 0.4884 0.0029 -0.0005 0.7566 0.0044 0.4338 -0.0129 -0.0000 0.0000 0.0198 -0.0000 0.0000 0.0093 -0.0126 ( 38.61%) 0.6213* H 9 s(100.00%) 1.0000 -0.0002 5. (1.99617) BD ( 1) C 2 - O 3 ( 33.12%) 0.5755* C 2 s( 20.93%)p 3.77( 78.83%)d 0.01( 0.24%) 0.0001 0.4556 -0.0415 -0.0035 -0.7654 -0.0335 -0.4481 -0.0232 0.0000 -0.0000 0.0366 0.0000 0.0000 0.0214 -0.0244 ( 66.88%) 0.8178* O 3 s( 29.59%)p 2.38( 70.33%)d 0.00( 0.08%) 0.0001 0.5439 -0.0082 -0.0015 0.6880 0.0066 0.4795 -0.0017 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0076 -0.0174 6. (1.98958) BD ( 1) C 2 - H 5 ( 60.24%) 0.7761* C 2 s( 25.14%)p 2.98( 74.78%)d 0.00( 0.08%) 0.0000 0.5011 0.0164 0.0002 0.0052 -0.0033 0.4983 -0.0019 0.7066 -0.0132 -0.0007 0.0025 0.0231 -0.0092 0.0137 ( 39.76%) 0.6306* H 5 s(100.00%) 1.0000 0.0055 7. (1.98958) BD ( 1) C 2 - H 6 ( 60.24%) 0.7761* C 2 s( 25.14%)p 2.98( 74.78%)d 0.00( 0.08%) 0.0000 0.5011 0.0164 0.0002 0.0052 -0.0033 0.4983 -0.0019 -0.7066 0.0132 -0.0007 -0.0025 -0.0231 -0.0092 0.0137 ( 39.76%) 0.6306* H 6 s(100.00%) 1.0000 0.0055 8. (1.98953) BD ( 1) O 3 - H 4 ( 73.60%) 0.8579* O 3 s( 19.68%)p 4.08( 80.21%)d 0.01( 0.11%) 0.0001 -0.4431 0.0217 -0.0010 0.7202 0.0338 -0.5312 0.0063 0.0000 0.0000 0.0263 0.0000 0.0000 0.0103 0.0179 ( 26.40%) 0.5138* H 4 s(100.00%) -1.0000 0.0026 9. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 10. (1.99933) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 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 11. (1.99984) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 12. (1.98300) LP ( 1) O 3 s( 50.75%)p 0.97( 49.19%)d 0.00( 0.06%) 0.0000 0.7123 0.0137 0.0002 -0.0766 -0.0036 -0.6971 0.0069 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0240 0.0056 13. (1.96286) LP ( 2) O 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0138 0.0000 -0.0004 0.0308 0.0000 0.0000 14. (0.00229) RY*( 1) C 1 s( 2.11%)p44.11( 93.10%)d 2.27( 4.79%) -0.0000 -0.0015 0.1452 -0.0047 0.0012 0.8026 0.0148 0.5354 0.0000 -0.0000 -0.0554 0.0000 -0.0000 -0.2062 0.0477 15. (0.00117) RY*( 2) C 1 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0216 0.8777 0.0000 -0.2666 0.3976 -0.0000 0.0000 16. (0.00038) RY*( 3) C 1 s( 39.50%)p 1.49( 58.76%)d 0.04( 1.74%) -0.0000 -0.0041 0.6284 -0.0097 -0.0179 0.3412 0.0127 -0.6861 0.0000 -0.0000 -0.1296 -0.0000 -0.0000 0.0226 -0.0101 17. (0.00020) RY*( 4) C 1 s( 48.16%)p 0.84( 40.45%)d 0.24( 11.38%) 0.0000 0.0069 0.6700 0.1807 0.0126 -0.4651 0.0005 0.4337 0.0000 -0.0000 -0.3100 -0.0000 -0.0000 -0.1333 -0.0008 18. (0.00008) RY*( 5) C 1 s( 0.00%)p 1.00( 21.39%)d 3.68( 78.61%) 19. (0.00006) RY*( 6) C 1 s( 14.49%)p 0.21( 3.01%)d 5.69( 82.49%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.61%)d61.04( 98.39%) 21. (0.00000) RY*( 8) C 1 s( 94.39%)p 0.03( 2.43%)d 0.03( 3.18%) 22. (0.00000) RY*( 9) C 1 s( 1.22%)p 1.83( 2.22%)d79.42( 96.57%) 23. (0.00000) RY*(10) C 1 s( 0.11%)p 1.73( 0.19%)d99.99( 99.70%) 24. (0.00267) RY*( 1) C 2 s( 28.74%)p 1.85( 53.05%)d 0.63( 18.21%) -0.0000 0.0156 0.5293 -0.0838 -0.0218 0.1207 -0.0355 0.7171 0.0000 0.0000 0.2723 -0.0000 -0.0000 -0.3283 0.0139 25. (0.00184) RY*( 2) C 2 s( 0.00%)p 1.00( 24.93%)d 3.01( 75.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0048 0.4992 -0.0000 0.7943 0.3461 -0.0000 0.0000 26. (0.00142) RY*( 3) C 2 s( 5.39%)p 8.83( 47.65%)d 8.70( 46.95%) 0.0000 -0.0138 0.2266 0.0489 0.0144 -0.5145 -0.0123 -0.4599 0.0000 0.0000 0.2426 -0.0000 -0.0000 -0.6367 0.0726 27. (0.00127) RY*( 4) C 2 s( 0.00%)p 1.00( 49.18%)d 1.03( 50.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0364 -0.7004 0.0000 0.1350 0.7000 -0.0000 0.0000 28. (0.00060) RY*( 5) C 2 s( 8.26%)p 6.19( 51.09%)d 4.92( 40.65%) -0.0000 0.0142 0.2834 0.0453 -0.0466 0.6456 -0.0331 -0.3015 0.0000 -0.0000 -0.4835 0.0000 0.0000 -0.3609 0.2061 29. (0.00024) RY*( 6) C 2 s( 2.97%)p12.17( 36.17%)d20.47( 60.86%) -0.0000 0.0008 0.0453 0.1664 0.0254 0.5059 0.0081 -0.3241 -0.0000 0.0000 0.7453 -0.0000 -0.0000 0.1159 -0.1991 30. (0.00004) RY*( 7) C 2 s( 60.48%)p 0.12( 7.27%)d 0.53( 32.25%) 31. (0.00000) RY*( 8) C 2 s( 90.93%)p 0.05( 4.97%)d 0.05( 4.10%) 32. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 26.00%)d 2.85( 74.00%) 33. (0.00000) RY*(10) C 2 s( 3.04%)p 0.10( 0.31%)d31.74( 96.64%) 34. (0.00172) RY*( 1) O 3 s( 0.00%)p 1.00( 94.05%)d 0.06( 5.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9697 0.0000 0.1669 0.1780 0.0000 0.0000 35. (0.00154) RY*( 2) O 3 s( 23.43%)p 2.66( 62.31%)d 0.61( 14.26%) 0.0000 -0.0004 0.4841 -0.0010 -0.0014 -0.4129 0.0072 0.6727 0.0000 0.0000 0.2136 0.0000 0.0000 -0.3024 0.0742 36. (0.00022) RY*( 3) O 3 s( 52.04%)p 0.86( 44.75%)d 0.06( 3.21%) -0.0000 -0.0028 0.7171 0.0787 0.0058 -0.2898 0.0103 -0.6028 0.0000 0.0000 -0.0590 0.0000 0.0000 0.1361 -0.1006 37. (0.00002) RY*( 4) O 3 s( 16.53%)p 3.97( 65.71%)d 1.07( 17.75%) 38. (0.00000) RY*( 5) O 3 s( 99.56%)p 0.00( 0.32%)d 0.00( 0.13%) 39. (0.00001) RY*( 6) O 3 s( 6.35%)p 2.11( 13.42%)d12.64( 80.23%) 40. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 2.88%)d33.75( 97.12%) 41. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 3.17%)d30.53( 96.83%) 42. (0.00001) RY*( 9) O 3 s( 0.70%)p13.82( 9.72%)d99.99( 89.58%) 43. (0.00000) RY*(10) O 3 s( 1.36%)p 2.98( 4.05%)d69.47( 94.59%) 44. (0.00148) RY*( 1) H 4 s(100.00%) 0.0026 1.0000 45. (0.00211) RY*( 1) H 5 s(100.00%) -0.0055 1.0000 46. (0.00211) RY*( 1) H 6 s(100.00%) -0.0055 1.0000 47. (0.00152) RY*( 1) H 7 s(100.00%) -0.0018 1.0000 48. (0.00152) RY*( 1) H 8 s(100.00%) -0.0018 1.0000 49. (0.00077) RY*( 1) H 9 s(100.00%) 0.0002 1.0000 50. (0.01233) BD*( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 27.77%)p 2.60( 72.19%)d 0.00( 0.04%) -0.0003 -0.5268 0.0146 -0.0014 0.6519 0.0110 -0.5448 -0.0086 -0.0000 0.0000 0.0174 0.0000 -0.0000 -0.0034 0.0102 ( 50.24%) -0.7088* C 2 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) -0.0001 -0.5381 0.0125 -0.0016 -0.6407 -0.0001 0.5471 0.0016 0.0000 -0.0000 0.0195 0.0000 0.0000 -0.0017 0.0089 51. (0.00831) BD*( 1) C 1 - H 7 ( 38.16%) 0.6178* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) -0.0000 -0.4919 -0.0042 0.0004 0.0267 -0.0096 0.5070 0.0036 -0.7068 0.0087 -0.0012 0.0014 0.0201 0.0065 -0.0126 ( 61.84%) -0.7864* H 7 s(100.00%) -1.0000 -0.0018 52. (0.00831) BD*( 1) C 1 - H 8 ( 38.16%) 0.6178* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) -0.0000 -0.4919 -0.0042 0.0004 0.0267 -0.0096 0.5070 0.0036 0.7068 -0.0087 -0.0012 -0.0014 -0.0201 0.0065 -0.0126 ( 61.84%) -0.7864* H 8 s(100.00%) -1.0000 -0.0018 53. (0.00424) BD*( 1) C 1 - H 9 ( 38.61%) 0.6213* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0029 0.0005 -0.7566 -0.0044 -0.4338 0.0129 0.0000 -0.0000 -0.0198 0.0000 -0.0000 -0.0093 0.0126 ( 61.39%) -0.7835* H 9 s(100.00%) -1.0000 0.0002 54. (0.01566) BD*( 1) C 2 - O 3 ( 66.88%) 0.8178* C 2 s( 20.93%)p 3.77( 78.83%)d 0.01( 0.24%) 0.0001 0.4556 -0.0415 -0.0035 -0.7654 -0.0335 -0.4481 -0.0232 0.0000 -0.0000 0.0366 0.0000 0.0000 0.0214 -0.0244 ( 33.12%) -0.5755* O 3 s( 29.59%)p 2.38( 70.33%)d 0.00( 0.08%) 0.0001 0.5439 -0.0082 -0.0015 0.6880 0.0066 0.4795 -0.0017 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0076 -0.0174 55. (0.02724) BD*( 1) C 2 - H 5 ( 39.76%) 0.6306* C 2 s( 25.14%)p 2.98( 74.78%)d 0.00( 0.08%) -0.0000 -0.5011 -0.0164 -0.0002 -0.0052 0.0033 -0.4983 0.0019 -0.7066 0.0132 0.0007 -0.0025 -0.0231 0.0092 -0.0137 ( 60.24%) -0.7761* H 5 s(100.00%) -1.0000 -0.0055 56. (0.02724) BD*( 1) C 2 - H 6 ( 39.76%) 0.6306* C 2 s( 25.14%)p 2.98( 74.78%)d 0.00( 0.08%) -0.0000 -0.5011 -0.0164 -0.0002 -0.0052 0.0033 -0.4983 0.0019 0.7066 -0.0132 0.0007 0.0025 0.0231 0.0092 -0.0137 ( 60.24%) -0.7761* H 6 s(100.00%) -1.0000 -0.0055 57. (0.00512) BD*( 1) O 3 - H 4 ( 26.40%) 0.5138* O 3 s( 19.68%)p 4.08( 80.21%)d 0.01( 0.11%) -0.0001 0.4431 -0.0217 0.0010 -0.7202 -0.0338 0.5312 -0.0063 -0.0000 -0.0000 -0.0263 -0.0000 -0.0000 -0.0103 -0.0179 ( 73.60%) -0.8579* H 4 s(100.00%) 1.0000 -0.0026 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 140.5 -- -- -- 90.0 319.4 1.1 5. BD ( 1) C 2 - O 3 90.0 212.7 90.0 210.5 2.1 90.0 34.5 1.8 6. BD ( 1) C 2 - H 5 36.4 85.5 35.6 89.8 2.7 -- -- -- 7. BD ( 1) C 2 - H 6 143.6 85.5 144.4 89.8 2.7 -- -- -- 8. BD ( 1) O 3 - H 4 90.0 140.6 90.0 145.2 4.6 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 263.4 -- -- -- -- 13. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 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 / 35. RY*( 2) O 3 0.92 1.86 0.037 1. BD ( 1) C 1 - C 2 / 57. BD*( 1) O 3 - H 4 1.92 1.04 0.040 2. BD ( 1) C 1 - H 7 / 54. BD*( 1) C 2 - O 3 0.50 0.79 0.018 2. BD ( 1) C 1 - H 7 / 56. BD*( 1) C 2 - H 6 2.61 0.93 0.044 3. BD ( 1) C 1 - H 8 / 54. BD*( 1) C 2 - O 3 0.50 0.79 0.018 3. BD ( 1) C 1 - H 8 / 55. BD*( 1) C 2 - H 5 2.61 0.93 0.044 4. BD ( 1) C 1 - H 9 / 54. BD*( 1) C 2 - O 3 3.87 0.80 0.050 5. BD ( 1) C 2 - O 3 / 53. BD*( 1) C 1 - H 9 1.43 1.25 0.038 6. BD ( 1) C 2 - H 5 / 15. RY*( 2) C 1 0.52 1.49 0.025 6. BD ( 1) C 2 - H 5 / 34. RY*( 1) O 3 0.71 1.53 0.030 6. BD ( 1) C 2 - H 5 / 52. BD*( 1) C 1 - H 8 2.87 0.96 0.047 7. BD ( 1) C 2 - H 6 / 15. RY*( 2) C 1 0.52 1.49 0.025 7. BD ( 1) C 2 - H 6 / 34. RY*( 1) O 3 0.71 1.53 0.030 7. BD ( 1) C 2 - H 6 / 51. BD*( 1) C 1 - H 7 2.87 0.96 0.047 8. BD ( 1) O 3 - H 4 / 26. RY*( 3) C 2 1.01 2.01 0.040 8. BD ( 1) O 3 - H 4 / 50. BD*( 1) C 1 - C 2 2.84 1.09 0.050 9. CR ( 1) C 1 / 24. RY*( 1) C 2 0.56 11.10 0.071 10. CR ( 1) C 2 / 16. RY*( 3) C 1 1.10 10.97 0.098 10. CR ( 1) C 2 / 54. BD*( 1) C 2 - O 3 1.10 10.42 0.096 11. CR ( 1) O 3 / 24. RY*( 1) C 2 0.95 20.01 0.123 11. CR ( 1) O 3 / 28. RY*( 5) C 2 0.66 20.25 0.103 12. LP ( 1) O 3 / 24. RY*( 1) C 2 2.23 1.65 0.054 12. LP ( 1) O 3 / 50. BD*( 1) C 1 - C 2 1.05 0.99 0.029 12. LP ( 1) O 3 / 55. BD*( 1) C 2 - H 5 1.10 1.04 0.030 12. LP ( 1) O 3 / 56. BD*( 1) C 2 - H 6 1.10 1.04 0.030 13. LP ( 2) O 3 / 25. RY*( 2) C 2 1.39 1.87 0.046 13. LP ( 2) O 3 / 55. BD*( 1) C 2 - H 5 6.14 0.73 0.060 13. LP ( 2) O 3 / 56. BD*( 1) C 2 - H 6 6.14 0.73 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - C 2 1.99189 -0.59826 57(v),35(v) 2. BD ( 1) C 1 - H 7 1.98972 -0.48608 56(v),54(v) 3. BD ( 1) C 1 - H 8 1.98972 -0.48608 55(v),54(v) 4. BD ( 1) C 1 - H 9 1.98558 -0.49059 54(v) 5. BD ( 1) C 2 - O 3 1.99617 -0.79163 53(v) 6. BD ( 1) C 2 - H 5 1.98958 -0.50053 52(v),34(v),15(v) 7. BD ( 1) C 2 - H 6 1.98958 -0.50053 51(v),34(v),15(v) 8. BD ( 1) O 3 - H 4 1.98953 -0.68968 50(v),26(v) 9. CR ( 1) C 1 1.99945 -10.04356 24(v) 10. CR ( 1) C 2 1.99933 -10.11255 54(g),16(v) 11. CR ( 1) O 3 1.99984 -18.95388 24(v),28(v) 12. LP ( 1) O 3 1.98300 -0.59013 24(v),55(v),56(v),50(v) 13. LP ( 2) O 3 1.96286 -0.28041 55(v),56(v),25(v) 14. RY*( 1) C 1 0.00229 0.76428 15. RY*( 2) C 1 0.00117 0.98705 16. RY*( 3) C 1 0.00038 0.85807 17. RY*( 4) C 1 0.00020 1.15020 18. RY*( 5) C 1 0.00008 1.77874 19. RY*( 6) C 1 0.00006 2.14536 20. RY*( 7) C 1 0.00000 1.87075 21. RY*( 8) C 1 0.00000 3.96268 22. RY*( 9) C 1 0.00000 1.96552 23. RY*( 10) C 1 0.00000 2.07658 24. RY*( 1) C 2 0.00267 1.05515 25. RY*( 2) C 2 0.00184 1.58701 26. RY*( 3) C 2 0.00142 1.32264 27. RY*( 4) C 2 0.00127 1.57803 28. RY*( 5) C 2 0.00060 1.29437 29. RY*( 6) C 2 0.00024 1.71004 30. RY*( 7) C 2 0.00004 1.66842 31. RY*( 8) C 2 0.00000 3.86438 32. RY*( 9) C 2 0.00000 1.59129 33. RY*( 10) C 2 0.00000 2.09481 34. RY*( 1) O 3 0.00172 1.03406 35. RY*( 2) O 3 0.00154 1.25809 36. RY*( 3) O 3 0.00022 1.52639 37. RY*( 4) O 3 0.00002 1.33312 38. RY*( 5) O 3 0.00000 3.65373 39. RY*( 6) O 3 0.00001 2.30355 40. RY*( 7) O 3 0.00000 1.92469 41. RY*( 8) O 3 0.00001 1.83314 42. RY*( 9) O 3 0.00001 1.95228 43. RY*( 10) O 3 0.00000 2.10530 44. RY*( 1) H 4 0.00148 0.60478 45. RY*( 1) H 5 0.00211 0.63202 46. RY*( 1) H 6 0.00211 0.63202 47. RY*( 1) H 7 0.00152 0.65433 48. RY*( 1) H 8 0.00152 0.65433 49. RY*( 1) H 9 0.00077 0.64950 50. BD*( 1) C 1 - C 2 0.01233 0.40263 51. BD*( 1) C 1 - H 7 0.00831 0.46383 52. BD*( 1) C 1 - H 8 0.00831 0.46383 53. BD*( 1) C 1 - H 9 0.00424 0.45614 54. BD*( 1) C 2 - O 3 0.01566 0.30652 55. BD*( 1) C 2 - H 5 0.02724 0.44610 56. BD*( 1) C 2 - H 6 0.02724 0.44610 57. BD*( 1) O 3 - H 4 0.00512 0.44164 ------------------------------- Total Lewis 25.86623 ( 99.4855%) Valence non-Lewis 0.10845 ( 0.4171%) Rydberg non-Lewis 0.02532 ( 0.0974%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C2H6O1\KDEGLOPPER\14-Aug-2023\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C2H6O-Ethanol\\0,1\C\C,1,1.519726196\O,2,1.424461231,1,107.8379119\H,3 ,0.969083837,2,107.9136438,1,180.,0\H,2,1.102710463,1,109.8800907,3,12 1.1525309,0\H,2,1.102710463,1,109.8800907,3,-121.1525309,0\H,1,1.09497 5251,2,110.383454,3,-59.77116432,0\H,1,1.094975251,2,110.383454,3,59.7 7116432,0\H,1,1.095816086,2,110.6342639,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-155.0337992\RMSD=2.091e-09\Dipole=-0.4693794,0.,0. 3963145\Quadrupole=-1.5768095,-0.7003215,2.2771311,0.,0.5245772,0.\PG= CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET 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 Mon Aug 14 19:42:31 2023.