Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114026/Gau-10360.inp" -scrdir="/scratch/webmo-13362/114026/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10361. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- 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 1.51949 B2 1.42496 B3 0.96904 B4 1.10265 B5 1.10265 B6 1.09567 B7 1.095 B8 1.095 A1 107.77393 A2 107.88044 A3 109.90742 A4 109.90742 A5 110.67644 A6 110.3721 A7 110.3721 D1 180. D2 121.13255 D3 -121.13255 D4 180. D5 -59.75572 D6 59.75572 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 1.519491 3 8 0 1.356949 0.000000 1.954479 4 1 0 1.358750 0.000000 2.923517 5 1 0 -0.536026 0.887440 1.894946 6 1 0 -0.536026 -0.887440 1.894946 7 1 0 -1.025099 0.000000 -0.386871 8 1 0 0.517043 0.886791 -0.381188 9 1 0 0.517043 -0.886791 -0.381188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519491 0.000000 3 O 2.379349 1.424965 0.000000 4 H 3.223842 1.953840 0.969040 0.000000 5 H 2.160021 1.102651 2.091518 2.331456 0.000000 6 H 2.160021 1.102651 2.091518 2.331456 1.774880 7 H 1.095672 2.164496 3.340071 4.079388 2.496683 8 H 1.095005 2.160165 2.635751 3.523627 2.507935 9 H 1.095005 2.160165 2.635751 3.523627 3.072073 6 7 8 9 6 H 0.000000 7 H 2.496683 0.000000 8 H 3.072073 1.778941 0.000000 9 H 2.507935 1.778941 1.773582 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 1.172610 -0.410583 0.000000 2 6 0 0.000000 0.555771 0.000000 3 8 0 -1.198667 -0.214762 0.000000 4 1 0 -1.947631 0.400129 0.000000 5 1 0 0.051155 1.208207 0.887440 6 1 0 0.051155 1.208207 -0.887440 7 1 0 2.123097 0.134458 0.000000 8 1 0 1.137952 -1.052016 0.886791 9 1 0 1.137952 -1.052016 -0.886791 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9494102 9.3565177 8.1343728 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 81.6128492401 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= 8.35D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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=2277633. 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) = -155.033805303 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -- -19.13708 -10.22827 -10.17167 -1.00875 -0.74326 Alpha occ. eigenvalues -- -0.60562 -0.51033 -0.45899 -0.39452 -0.37881 Alpha occ. eigenvalues -- -0.36053 -0.32533 -0.26157 Alpha virt. eigenvalues -- 0.07662 0.11919 0.15740 0.16217 0.17564 Alpha virt. eigenvalues -- 0.19931 0.21387 0.24014 0.52859 0.55880 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67010 0.68387 0.80856 Alpha virt. eigenvalues -- 0.85088 0.87446 0.89557 0.90855 0.93577 Alpha virt. eigenvalues -- 0.99241 1.02277 1.02609 1.16344 1.37611 Alpha virt. eigenvalues -- 1.44690 1.48431 1.65506 1.74617 1.78976 Alpha virt. eigenvalues -- 1.92573 1.94699 2.03688 2.16769 2.22135 Alpha virt. eigenvalues -- 2.32849 2.38254 2.40783 2.49368 2.61447 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39864 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13708 -10.22827 -10.17167 -1.00875 -0.74326 1 1 C 1S 0.00001 0.00190 0.99290 -0.01632 -0.15643 2 2S 0.00011 -0.00024 0.05004 0.02762 0.29991 3 2PX -0.00011 0.00010 -0.00003 -0.02127 -0.03730 4 2PY -0.00001 -0.00009 0.00005 0.00851 0.03874 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 0.00487 -0.01699 0.03129 0.25568 7 3PX 0.00029 -0.00191 0.00084 -0.01056 0.00296 8 3PY 0.00028 0.00157 -0.00054 0.00430 0.00743 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 0.00125 12 4ZZ 0.00001 -0.00014 -0.00914 -0.00084 -0.00111 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 -0.00215 -0.07513 -0.12369 17 2S 0.00023 0.04915 -0.00033 0.14360 0.24531 18 2PX -0.00024 -0.00046 -0.00009 -0.08687 0.10198 19 2PY -0.00025 -0.00031 0.00014 -0.05160 -0.02922 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00173 -0.01674 0.00432 0.04972 0.20238 22 3PX 0.00045 -0.00115 0.00173 -0.00727 0.02790 23 3PY 0.00071 0.00083 -0.00125 0.01175 0.00260 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00022 -0.00881 -0.00031 0.01254 -0.00589 26 4YY 0.00012 -0.00888 -0.00027 -0.00120 0.00183 27 4ZZ 0.00003 -0.00885 -0.00008 -0.00731 -0.00113 28 4XY 0.00015 0.00016 0.00013 0.01381 -0.00994 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 -0.20171 0.05196 32 2S 0.02606 -0.00029 -0.00011 0.44810 -0.11906 33 2PX -0.00009 -0.00012 -0.00009 0.00815 0.12142 34 2PY 0.00103 -0.00006 0.00003 0.11405 -0.02277 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01113 0.00275 0.00005 0.43036 -0.14131 37 3PX 0.00043 0.00037 0.00037 0.00499 0.05538 38 3PY 0.00002 0.00008 -0.00014 0.05550 -0.01065 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00796 -0.00066 0.00006 0.01419 0.00143 41 4YY -0.00798 -0.00038 -0.00004 0.00991 -0.00184 42 4ZZ -0.00791 -0.00008 -0.00014 -0.01059 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 0.12924 -0.08230 47 2S -0.00107 0.00021 0.00028 0.00090 -0.01893 48 5 H 1S 0.00005 -0.00002 -0.00016 0.02544 0.07404 49 2S 0.00001 0.00275 0.00002 0.00037 0.01388 50 6 H 1S 0.00005 -0.00002 -0.00016 0.02544 0.07404 51 2S 0.00001 0.00275 0.00002 0.00037 0.01388 52 7 H 1S -0.00002 -0.00016 -0.00008 0.00411 0.09460 53 2S -0.00037 0.00001 0.00264 -0.00095 0.01688 54 8 H 1S 0.00006 -0.00019 -0.00004 0.00593 0.09058 55 2S -0.00001 0.00013 0.00275 0.00173 0.01842 56 9 H 1S 0.00006 -0.00019 -0.00004 0.00593 0.09058 57 2S -0.00001 0.00013 0.00275 0.00173 0.01842 6 7 8 9 10 O O O O O Eigenvalues -- -0.60562 -0.51033 -0.45899 -0.39452 -0.37881 1 1 C 1S 0.11827 0.00844 0.00000 0.00333 0.00596 2 2S -0.23332 -0.01234 0.00000 -0.00125 -0.01509 3 2PX -0.09922 -0.10742 0.00000 -0.09490 0.36813 4 2PY 0.09147 -0.08311 0.00000 0.32286 0.19290 5 2PZ 0.00000 0.00000 0.24330 0.00000 0.00000 6 3S -0.23540 -0.03719 0.00000 -0.05008 -0.01607 7 3PX -0.03534 -0.04005 0.00000 -0.05238 0.16191 8 3PY 0.03285 -0.04144 0.00000 0.13003 0.08995 9 3PZ 0.00000 0.00000 0.10865 0.00000 0.00000 10 4XX 0.00551 0.00109 0.00000 0.00996 0.01873 11 4YY 0.00344 -0.00485 0.00000 -0.00032 -0.00357 12 4ZZ -0.00612 0.00292 0.00000 -0.01542 -0.01225 13 4XY -0.01262 -0.00204 0.00000 -0.00318 0.01807 14 4XZ 0.00000 0.00000 -0.00725 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00618 0.00000 0.00000 16 2 C 1S -0.12947 0.01648 0.00000 -0.00441 0.01724 17 2S 0.26837 -0.03059 0.00000 0.01366 -0.03724 18 2PX -0.05904 -0.12542 0.00000 0.30984 -0.18059 19 2PY 0.10711 -0.27260 0.00000 -0.11286 0.01190 20 2PZ 0.00000 0.00000 0.36640 0.00000 0.00000 21 3S 0.25418 -0.03467 0.00000 0.00645 -0.05412 22 3PX -0.01631 -0.02886 0.00000 0.16560 -0.06256 23 3PY 0.05447 -0.10958 0.00000 -0.06912 0.01698 24 3PZ 0.00000 0.00000 0.14751 0.00000 0.00000 25 4XX -0.01447 0.00515 0.00000 -0.00420 0.01556 26 4YY -0.00272 0.00856 0.00000 0.00097 -0.00704 27 4ZZ 0.00597 -0.01527 0.00000 -0.00169 -0.00577 28 4XY 0.00857 0.01639 0.00000 -0.00833 0.01741 29 4XZ 0.00000 0.00000 0.00049 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01186 0.00000 0.00000 31 3 O 1S 0.03905 -0.03205 0.00000 -0.04757 -0.01486 32 2S -0.08918 0.07321 0.00000 0.09190 0.03483 33 2PX 0.18112 0.39559 0.00000 -0.11050 0.21787 34 2PY 0.04572 -0.13683 0.00000 -0.32222 0.06725 35 2PZ 0.00000 0.00000 0.19024 0.00000 0.00000 36 3S -0.12205 0.11519 0.00000 0.22751 0.07572 37 3PX 0.09262 0.19614 0.00000 -0.06493 0.13073 38 3PY 0.02399 -0.07904 0.00000 -0.19541 0.05029 39 3PZ 0.00000 0.00000 0.11840 0.00000 0.00000 40 4XX -0.00180 -0.00007 0.00000 0.00724 -0.00913 41 4YY 0.00485 -0.01477 0.00000 -0.02988 0.00369 42 4ZZ 0.00067 0.00153 0.00000 -0.00187 -0.00156 43 4XY 0.01788 0.02081 0.00000 -0.00653 0.01394 44 4XZ 0.00000 0.00000 0.00551 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01292 0.00000 0.00000 46 4 H 1S -0.08643 -0.20394 0.00000 -0.03485 -0.08041 47 2S -0.03614 -0.12298 0.00000 -0.01598 -0.07673 48 5 H 1S 0.12560 -0.10079 0.16436 -0.02732 -0.02319 49 2S 0.04549 -0.06276 0.12683 -0.01954 -0.01872 50 6 H 1S 0.12560 -0.10079 -0.16436 -0.02732 -0.02319 51 2S 0.04549 -0.06276 -0.12683 -0.01954 -0.01872 52 7 H 1S -0.10874 -0.07645 0.00000 0.04856 0.27710 53 2S -0.04524 -0.04600 0.00000 0.05563 0.25439 54 8 H 1S -0.11171 0.02027 0.11134 -0.12169 -0.08956 55 2S -0.04301 0.01508 0.07756 -0.09343 -0.07498 56 9 H 1S -0.11171 0.02027 -0.11134 -0.12169 -0.08956 57 2S -0.04301 0.01508 -0.07756 -0.09343 -0.07498 11 12 13 14 15 O O O V V Eigenvalues -- -0.36053 -0.32533 -0.26157 0.07662 0.11919 1 1 C 1S 0.00000 -0.02563 0.00000 0.02477 -0.10590 2 2S 0.00000 0.05337 0.00000 -0.04163 0.12537 3 2PX 0.00000 -0.17094 0.00000 -0.05424 0.10869 4 2PY 0.00000 0.19603 0.00000 0.00761 -0.07617 5 2PZ 0.37736 0.00000 0.03996 0.00000 0.00000 6 3S 0.00000 0.13971 0.00000 -0.26163 1.78977 7 3PX 0.00000 -0.06351 0.00000 -0.23833 0.21258 8 3PY 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0.00000 0.00000 53 2S 0.00000 0.00008 0.00015 -0.00001 0.00000 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 0.00005 -0.00018 0.00016 0.00038 36 37 38 39 40 36 3S 0.75884 37 3PX 0.00000 0.14292 38 3PY 0.00000 0.00000 0.27468 39 3PZ 0.00000 0.00000 0.00000 0.47731 40 4XX 0.00658 0.00000 0.00000 0.00000 0.00093 41 4YY -0.01867 0.00000 0.00000 0.00000 0.00012 42 4ZZ -0.00747 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 -0.00102 0.05371 0.04867 0.00000 0.00270 47 2S -0.06489 0.02775 0.02433 0.00000 0.00129 48 5 H 1S -0.00004 -0.00075 -0.00276 -0.00332 -0.00001 49 2S 0.00751 -0.00322 -0.01247 -0.01627 -0.00021 50 6 H 1S -0.00004 -0.00075 -0.00276 -0.00332 -0.00001 51 2S 0.00751 -0.00322 -0.01247 -0.01627 -0.00021 52 7 H 1S 0.00002 0.00005 0.00000 0.00000 0.00000 53 2S 0.00147 0.00143 -0.00008 0.00000 -0.00004 54 8 H 1S -0.00016 -0.00023 0.00003 -0.00001 0.00000 55 2S 0.00024 -0.00106 0.00105 0.00238 -0.00004 56 9 H 1S -0.00016 -0.00023 0.00003 -0.00001 0.00000 57 2S 0.00024 -0.00106 0.00105 0.00238 -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 0.00571 -0.00054 0.00608 0.00000 0.00000 47 2S 0.00433 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00001 -0.00001 -0.00001 46 47 48 49 50 46 4 H 1S 0.19938 47 2S 0.06776 0.06854 48 5 H 1S -0.00002 -0.00036 0.22074 49 2S -0.00089 -0.00276 0.12513 0.19313 50 6 H 1S -0.00002 -0.00036 -0.00066 -0.01101 0.22074 51 2S -0.00089 -0.00276 -0.01101 -0.03820 0.12513 52 7 H 1S 0.00000 -0.00001 -0.00001 -0.00026 -0.00001 53 2S -0.00001 -0.00030 -0.00014 0.00045 -0.00014 54 8 H 1S 0.00000 0.00001 -0.00001 -0.00073 0.00000 55 2S -0.00001 -0.00010 -0.00095 -0.00575 0.00047 56 9 H 1S 0.00000 0.00001 0.00000 0.00038 -0.00001 57 2S -0.00001 -0.00010 0.00047 0.00523 -0.00095 51 52 53 54 55 51 2S 0.19313 52 7 H 1S -0.00026 0.21174 53 2S 0.00045 0.11014 0.14878 54 8 H 1S 0.00038 -0.00041 -0.00637 0.21076 55 2S 0.00523 -0.00577 -0.01534 0.10422 0.13841 56 9 H 1S -0.00073 -0.00041 -0.00637 -0.00042 -0.00620 57 2S -0.00575 -0.00577 -0.01534 -0.00620 -0.01884 56 57 56 9 H 1S 0.21076 57 2S 0.10422 0.13841 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67974 3 2PX 0.70428 4 2PY 0.70579 5 2PZ 0.72266 6 3S 0.62964 7 3PX 0.28810 8 3PY 0.31870 9 3PZ 0.37364 10 4XX 0.00120 11 4YY -0.00225 12 4ZZ 0.00576 13 4XY 0.00904 14 4XZ 0.00128 15 4YZ 0.01220 16 2 C 1S 1.99193 17 2S 0.69096 18 2PX 0.61178 19 2PY 0.68921 20 2PZ 0.73726 21 3S 0.52304 22 3PX 0.17870 23 3PY 0.25334 24 3PZ 0.29981 25 4XX 0.00150 26 4YY -0.00103 27 4ZZ 0.00431 28 4XY 0.01740 29 4XZ 0.00863 30 4YZ 0.01908 31 3 O 1S 1.99249 32 2S 0.90021 33 2PX 0.80595 34 2PY 0.95408 35 2PZ 1.15891 36 3S 0.98630 37 3PX 0.41900 38 3PY 0.59480 39 3PZ 0.77517 40 4XX 0.02025 41 4YY 0.00086 42 4ZZ -0.01407 43 4XY 0.01496 44 4XZ 0.00146 45 4YZ 0.00279 46 4 H 1S 0.48198 47 2S 0.12861 48 5 H 1S 0.53823 49 2S 0.34380 50 6 H 1S 0.53823 51 2S 0.34380 52 7 H 1S 0.52619 53 2S 0.33413 54 8 H 1S 0.52493 55 2S 0.31723 56 9 H 1S 0.52493 57 2S 0.31723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081760 0.385325 -0.056943 0.007165 -0.042245 -0.042245 2 C 0.385325 4.764810 0.256269 -0.022456 0.366214 0.366214 3 O -0.056943 0.256269 8.254230 0.231014 -0.039841 -0.039841 4 H 0.007165 -0.022456 0.231014 0.403439 -0.004024 -0.004024 5 H -0.042245 0.366214 -0.039841 -0.004024 0.664127 -0.060877 6 H -0.042245 0.366214 -0.039841 -0.004024 -0.060877 0.664127 7 H 0.360318 -0.027850 0.003059 -0.000321 0.000035 0.000035 8 H 0.374241 -0.031298 0.002604 -0.000098 -0.007437 0.006079 9 H 0.374241 -0.031298 0.002604 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360318 0.374241 0.374241 2 C -0.027850 -0.031298 -0.031298 3 O 0.003059 0.002604 0.002604 4 H -0.000321 -0.000098 -0.000098 5 H 0.000035 -0.007437 0.006079 6 H 0.000035 0.006079 -0.007437 7 H 0.580808 -0.027883 -0.027883 8 H -0.027883 0.557613 -0.031661 9 H -0.027883 -0.031661 0.557613 Mulliken charges: 1 1 C -0.441617 2 C -0.025930 3 O -0.613154 4 H 0.389402 5 H 0.117969 6 H 0.117969 7 H 0.139681 8 H 0.157840 9 H 0.157840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013744 2 C 0.210007 3 O -0.223752 Electronic spatial extent (au): = 193.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5623 Z= 0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3397 YY= -19.7178 ZZ= -19.9409 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7184 ZZ= -0.9414 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1998 YYY= -0.3115 ZZZ= 0.0000 XYY= -2.0531 XXY= 4.3940 XXZ= 0.0000 XZZ= -1.4410 YZZ= -0.2938 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5591 YYYY= -59.9184 ZZZZ= -32.3915 XXXY= 3.8994 XXXZ= 0.0000 YYYX= 8.3801 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5854 XXZZ= -31.8612 YYZZ= -14.1412 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1388 N-N= 8.161284924009D+01 E-N=-5.251350062388D+02 KE= 1.536195942079D+02 Symmetry A' KE= 1.450091428857D+02 Symmetry A" KE= 8.610451322180D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137084 29.029329 2 O -10.228274 15.887285 3 O -10.171672 15.881655 4 O -1.008747 2.499619 5 O -0.743258 1.479470 6 O -0.605623 1.481389 7 O -0.510334 1.547977 8 O -0.458993 1.013231 9 O -0.394525 1.563669 10 O -0.378809 1.250463 11 O -0.360528 1.168236 12 O -0.325334 1.883716 13 O -0.261565 2.123758 14 V 0.076619 1.142484 15 V 0.119189 1.095131 16 V 0.157399 0.936156 17 V 0.162172 1.163161 18 V 0.175642 0.987483 19 V 0.199312 0.981349 20 V 0.213874 1.860778 21 V 0.240143 1.486213 22 V 0.528590 1.687700 23 V 0.558802 1.637630 24 V 0.562061 2.381744 25 V 0.584278 1.898302 26 V 0.670104 2.615027 27 V 0.683869 2.181703 28 V 0.808559 2.787430 29 V 0.850884 2.586976 30 V 0.874460 2.690744 31 V 0.895571 2.613243 32 V 0.908549 2.626207 33 V 0.935770 2.715776 34 V 0.992405 2.700372 35 V 1.022768 3.136443 36 V 1.026093 2.556040 37 V 1.163440 2.765721 38 V 1.376106 2.653387 39 V 1.446896 2.569953 40 V 1.484312 2.626711 41 V 1.655059 2.659163 42 V 1.746165 2.801358 43 V 1.789757 3.083416 44 V 1.925728 3.129856 45 V 1.946994 3.350661 46 V 2.036883 3.622745 47 V 2.167687 3.460144 48 V 2.221351 3.667271 49 V 2.328494 3.660846 50 V 2.382542 3.720639 51 V 2.407831 3.679529 52 V 2.493685 3.869115 53 V 2.614468 4.185683 54 V 2.839686 4.545535 55 V 3.718027 10.261952 56 V 4.172945 10.194938 57 V 4.398642 10.259067 Total kinetic energy from orbitals= 1.536195942079D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114026/Gau-10361.EIn" output file "/scratch/webmo-13362/114026/Gau-10361.EOu" message file "/scratch/webmo-13362/114026/Gau-10361.EMs" fchk file "/scratch/webmo-13362/114026/Gau-10361.EFC" mat. el file "/scratch/webmo-13362/114026/Gau-10361.EUF" Writing Wrt12E file "/scratch/webmo-13362/114026/Gau-10361.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1653 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H6O ethanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17165 2 C 1 s Val( 2s) 1.11984 -0.18652 3 C 1 s Ryd( 3s) 0.00049 1.23475 4 C 1 s Ryd( 4s) 0.00003 4.25754 5 C 1 px Val( 2p) 1.14357 -0.06166 6 C 1 px Ryd( 3p) 0.00174 0.61245 7 C 1 py Val( 2p) 1.17948 -0.06520 8 C 1 py Ryd( 3p) 0.00110 0.60968 9 C 1 pz Val( 2p) 1.24847 -0.07463 10 C 1 pz Ryd( 3p) 0.00104 0.63125 11 C 1 dxy Ryd( 3d) 0.00119 2.20892 12 C 1 dxz Ryd( 3d) 0.00008 1.80662 13 C 1 dyz Ryd( 3d) 0.00157 2.18316 14 C 1 dx2y2 Ryd( 3d) 0.00037 1.90290 15 C 1 dz2 Ryd( 3d) 0.00101 2.08356 16 C 2 s Cor( 1s) 2.00000 -10.22825 17 C 2 s Val( 2s) 1.03126 -0.17946 18 C 2 s Ryd( 3s) 0.00247 1.20402 19 C 2 s Ryd( 4s) 0.00006 4.27105 20 C 2 px Val( 2p) 0.80761 -0.03856 21 C 2 px Ryd( 3p) 0.00126 0.58985 22 C 2 py Val( 2p) 1.03508 -0.05331 23 C 2 py Ryd( 3p) 0.00200 0.59460 24 C 2 pz Val( 2p) 1.20767 -0.07627 25 C 2 pz Ryd( 3p) 0.00145 0.72333 26 C 2 dxy Ryd( 3d) 0.00166 2.28718 27 C 2 dxz Ryd( 3d) 0.00102 1.86277 28 C 2 dyz Ryd( 3d) 0.00223 2.17417 29 C 2 dx2y2 Ryd( 3d) 0.00106 2.02251 30 C 2 dz2 Ryd( 3d) 0.00101 2.11383 31 O 3 s Cor( 1s) 2.00000 -19.13705 32 O 3 s Val( 2s) 1.69623 -0.71699 33 O 3 s Ryd( 3s) 0.00144 1.53653 34 O 3 s Ryd( 4s) 0.00003 3.63284 35 O 3 px Val( 2p) 1.39927 -0.24834 36 O 3 px Ryd( 3p) 0.00215 1.18709 37 O 3 py Val( 2p) 1.68662 -0.27958 38 O 3 py Ryd( 3p) 0.00096 1.10691 39 O 3 pz Val( 2p) 1.96061 -0.27855 40 O 3 pz Ryd( 3p) 0.00189 1.02324 41 O 3 dxy Ryd( 3d) 0.00300 2.48133 42 O 3 dxz Ryd( 3d) 0.00004 1.91286 43 O 3 dyz Ryd( 3d) 0.00206 1.84899 44 O 3 dx2y2 Ryd( 3d) 0.00148 1.97654 45 O 3 dz2 Ryd( 3d) 0.00188 2.13449 46 H 4 s Val( 1s) 0.52784 0.14889 47 H 4 s Ryd( 2s) 0.00161 0.65184 48 H 5 s Val( 1s) 0.80669 0.08208 49 H 5 s Ryd( 2s) 0.00208 0.64345 50 H 6 s Val( 1s) 0.80669 0.08208 51 H 6 s Ryd( 2s) 0.00208 0.64345 52 H 7 s Val( 1s) 0.76805 0.09806 53 H 7 s Ryd( 2s) 0.00074 0.65998 54 H 8 s Val( 1s) 0.76388 0.10955 55 H 8 s Ryd( 2s) 0.00148 0.66561 56 H 9 s Val( 1s) 0.76388 0.10955 57 H 9 s Ryd( 2s) 0.00148 0.66561 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69997 2.00000 4.69136 0.00862 6.69997 C 2 -0.09585 2.00000 4.08162 0.01423 6.09585 O 3 -0.75765 2.00000 6.74273 0.01492 8.75765 H 4 0.47055 0.00000 0.52784 0.00161 0.52945 H 5 0.19123 0.00000 0.80669 0.00208 0.80877 H 6 0.19123 0.00000 0.80669 0.00208 0.80877 H 7 0.23120 0.00000 0.76805 0.00074 0.76880 H 8 0.23463 0.00000 0.76388 0.00148 0.76537 H 9 0.23463 0.00000 0.76388 0.00148 0.76537 ==================================================================== * Total * 0.00000 5.99999 19.95276 0.04724 26.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 19.95276 ( 99.7638% of 20) Natural Minimal Basis 25.95276 ( 99.8183% of 26) Natural Rydberg Basis 0.04724 ( 0.1817% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.57) C 2 [core]2s( 1.03)2p( 3.05)3d( 0.01) O 3 [core]2s( 1.70)2p( 5.05)3d( 0.01) H 4 1s( 0.53) H 5 1s( 0.81) H 6 1s( 0.81) H 7 1s( 0.77) H 8 1s( 0.76) H 9 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 25.86847 0.13153 3 8 0 2 0 0 2 2 1.49 25.86847 0.13153 3 8 0 2 0 0 3 2 1.46 25.34480 0.65520 3 7 0 3 0 1 4 2 1.90 25.86847 0.13153 3 8 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 19.86847 ( 99.342% of 20) ================== ============================= Total Lewis 25.86847 ( 99.494% of 26) ----------------------------------------------------- Valence non-Lewis 0.10759 ( 0.414% of 26) Rydberg non-Lewis 0.02395 ( 0.092% of 26) ================== ============================= Total non-Lewis 0.13153 ( 0.506% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.98317) LP ( 1) O 3 s( 51.16%)p 0.95( 48.77%)d 0.00( 0.07%) 0.0000 0.7151 0.0141 -0.0007 -0.0777 -0.0045 -0.6940 0.0067 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0242 0.0070 5. (1.96301) LP ( 2) O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0139 0.0000 0.0018 0.0321 0.0000 0.0000 6. (1.99179) BD ( 1) C 1- C 2 ( 50.21%) 0.7086* C 1 s( 28.07%)p 2.56( 71.87%)d 0.00( 0.06%) 0.0000 0.5296 -0.0147 -0.0023 -0.6503 -0.0112 0.5437 0.0089 0.0000 0.0000 -0.0207 0.0000 0.0000 0.0042 -0.0120 ( 49.79%) 0.7056* C 2 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0126 -0.0021 0.6422 0.0001 -0.5443 -0.0016 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0015 -0.0099 7. (1.98568) BD ( 1) C 1- H 7 ( 61.45%) 0.7839* C 1 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 0.4876 0.0030 0.0008 0.7578 0.0044 0.4323 -0.0129 0.0000 0.0000 0.0234 0.0000 0.0000 0.0103 -0.0156 ( 38.55%) 0.6209* H 7 s(100.00%) 1.0000 -0.0001 8. (1.98979) BD ( 1) C 1- H 8 ( 61.87%) 0.7865* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 0.0043 0.0007 -0.0257 0.0097 -0.5080 -0.0035 0.7066 -0.0089 0.0010 -0.0025 -0.0238 -0.0072 0.0150 ( 38.13%) 0.6175* H 8 s(100.00%) 1.0000 0.0019 9. (1.98979) BD ( 1) C 1- H 9 ( 61.87%) 0.7865* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 0.0043 0.0007 -0.0257 0.0097 -0.5080 -0.0035 -0.7066 0.0089 0.0010 0.0025 0.0238 -0.0072 0.0150 ( 38.13%) 0.6175* H 9 s(100.00%) 1.0000 0.0019 10. (1.99583) BD ( 1) C 2- O 3 ( 33.05%) 0.5749* C 2 s( 20.46%)p 3.88( 79.35%)d 0.01( 0.19%) 0.0000 0.4505 -0.0405 0.0033 -0.7645 -0.0325 -0.4556 -0.0222 0.0000 0.0000 0.0322 0.0000 0.0000 0.0186 -0.0224 ( 66.95%) 0.8182* O 3 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.14%) 0.0000 0.5424 -0.0113 0.0034 0.6876 0.0071 0.4810 -0.0021 0.0000 0.0000 0.0283 0.0000 0.0000 -0.0034 -0.0251 11. (1.98989) BD ( 1) C 2- H 5 ( 60.29%) 0.7765* C 2 s( 25.32%)p 2.95( 74.58%)d 0.00( 0.10%) 0.0000 0.5029 0.0159 0.0001 -0.0008 -0.0035 0.4965 -0.0022 0.7065 -0.0128 -0.0002 0.0032 0.0261 -0.0099 0.0154 ( 39.71%) 0.6302* H 5 s(100.00%) 1.0000 0.0056 12. (1.98989) BD ( 1) C 2- H 6 ( 60.29%) 0.7765* C 2 s( 25.32%)p 2.95( 74.58%)d 0.00( 0.10%) 0.0000 0.5029 0.0159 0.0001 -0.0008 -0.0035 0.4965 -0.0022 -0.7065 0.0128 -0.0002 -0.0032 -0.0261 -0.0099 0.0154 ( 39.71%) 0.6302* H 6 s(100.00%) 1.0000 0.0056 13. (1.98962) BD ( 1) O 3- H 4 ( 73.66%) 0.8583* O 3 s( 19.41%)p 4.14( 80.39%)d 0.01( 0.20%) 0.0000 0.4401 -0.0194 -0.0023 -0.7198 -0.0336 0.5335 -0.0068 0.0000 0.0000 -0.0355 0.0000 0.0000 -0.0107 -0.0250 ( 26.34%) 0.5132* H 4 s(100.00%) 1.0000 -0.0026 ---------------- non-Lewis ---------------------------------------------------- 14. (0.01196) BD*( 1) C 1- C 2 ( 49.79%) 0.7056* C 1 s( 28.07%)p 2.56( 71.87%)d 0.00( 0.06%) 0.0000 -0.5296 0.0147 0.0023 0.6503 0.0112 -0.5437 -0.0089 0.0000 0.0000 0.0207 0.0000 0.0000 -0.0042 0.0120 ( 50.21%) -0.7086* C 2 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 -0.5391 0.0126 0.0021 -0.6422 -0.0001 0.5443 0.0016 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0015 0.0099 15. (0.00417) BD*( 1) C 1- H 7 ( 38.55%) 0.6209* C 1 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 -0.4876 -0.0030 -0.0008 -0.7578 -0.0044 -0.4323 0.0129 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.0103 0.0156 ( 61.45%) -0.7839* H 7 s(100.00%) -1.0000 0.0001 16. (0.00823) BD*( 1) C 1- H 8 ( 38.13%) 0.6175* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 -0.0043 -0.0007 0.0257 -0.0097 0.5080 0.0035 -0.7066 0.0089 -0.0010 0.0025 0.0238 0.0072 -0.0150 ( 61.87%) -0.7865* H 8 s(100.00%) -1.0000 -0.0019 17. (0.00823) BD*( 1) C 1- H 9 ( 38.13%) 0.6175* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 -0.0043 -0.0007 0.0257 -0.0097 0.5080 0.0035 0.7066 -0.0089 -0.0010 -0.0025 -0.0238 0.0072 -0.0150 ( 61.87%) -0.7865* H 9 s(100.00%) -1.0000 -0.0019 18. (0.01531) BD*( 1) C 2- O 3 ( 66.95%) 0.8182* C 2 s( 20.46%)p 3.88( 79.35%)d 0.01( 0.19%) 0.0000 0.4505 -0.0405 0.0033 -0.7645 -0.0325 -0.4556 -0.0222 0.0000 0.0000 0.0322 0.0000 0.0000 0.0186 -0.0224 ( 33.05%) -0.5749* O 3 s( 29.43%)p 2.39( 70.43%)d 0.00( 0.14%) 0.0000 0.5424 -0.0113 0.0034 0.6876 0.0071 0.4810 -0.0021 0.0000 0.0000 0.0283 0.0000 0.0000 -0.0034 -0.0251 19. (0.02728) BD*( 1) C 2- H 5 ( 39.71%) 0.6302* C 2 s( 25.32%)p 2.95( 74.58%)d 0.00( 0.10%) 0.0000 -0.5029 -0.0159 -0.0001 0.0008 0.0035 -0.4965 0.0022 -0.7065 0.0128 0.0002 -0.0032 -0.0261 0.0099 -0.0154 ( 60.29%) -0.7765* H 5 s(100.00%) -1.0000 -0.0056 20. (0.02728) BD*( 1) C 2- H 6 ( 39.71%) 0.6302* C 2 s( 25.32%)p 2.95( 74.58%)d 0.00( 0.10%) 0.0000 -0.5029 -0.0159 -0.0001 0.0008 0.0035 -0.4965 0.0022 0.7065 -0.0128 0.0002 0.0032 0.0261 0.0099 -0.0154 ( 60.29%) -0.7765* H 6 s(100.00%) -1.0000 -0.0056 21. (0.00512) BD*( 1) O 3- H 4 ( 26.34%) 0.5132* O 3 s( 19.41%)p 4.14( 80.39%)d 0.01( 0.20%) 0.0000 -0.4401 0.0194 0.0023 0.7198 0.0336 -0.5335 0.0068 0.0000 0.0000 0.0355 0.0000 0.0000 0.0107 0.0250 ( 73.66%) -0.8583* H 4 s(100.00%) -1.0000 0.0026 22. (0.00218) RY ( 1) C 1 s( 1.46%)p64.80( 94.43%)d 2.82( 4.11%) 0.0000 -0.0014 0.1204 0.0091 0.0019 0.7897 0.0152 0.5660 0.0000 0.0000 -0.0393 0.0000 0.0000 -0.1880 0.0650 23. (0.00111) RY ( 2) C 1 s( 0.00%)p 1.00( 78.23%)d 0.28( 21.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 0.8842 0.0000 -0.2388 0.4008 0.0000 0.0000 24. (0.00027) RY ( 3) C 1 s( 76.97%)p 0.06( 4.76%)d 0.24( 18.26%) 0.0000 0.0013 0.8605 -0.1712 0.0002 0.0071 0.0093 -0.2179 0.0000 0.0000 -0.4270 0.0000 0.0000 0.0109 0.0138 25. (0.00014) RY ( 4) C 1 s( 8.78%)p 9.78( 85.82%)d 0.62( 5.41%) 0.0000 -0.0073 -0.0847 0.2838 -0.0205 0.5737 0.0097 -0.7270 0.0000 0.0000 0.1039 0.0000 0.0000 0.1894 0.0860 26. (0.00006) RY ( 5) C 1 s( 0.00%)p 1.00( 16.92%)d 4.91( 83.08%) 27. (0.00005) RY ( 6) C 1 s( 9.92%)p 0.32( 3.22%)d 8.76( 86.86%) 28. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 4.96%)d19.16( 95.04%) 29. (0.00000) RY ( 8) C 1 s( 36.85%)p 0.01( 0.36%)d 1.70( 62.79%) 30. (0.00000) RY ( 9) C 1 s( 17.51%)p 0.18( 3.22%)d 4.53( 79.27%) 31. (0.00000) RY (10) C 1 s( 48.49%)p 0.17( 8.41%)d 0.89( 43.10%) 32. (0.00239) RY ( 1) C 2 s( 27.12%)p 2.07( 56.17%)d 0.62( 16.71%) 0.0000 0.0160 0.5126 0.0904 -0.0202 0.1486 -0.0350 0.7335 0.0000 0.0000 0.2804 0.0000 0.0000 -0.2964 0.0255 33. (0.00166) RY ( 2) C 2 s( 0.00%)p 1.00( 25.45%)d 2.93( 74.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.5044 0.0000 0.7761 0.3783 0.0000 0.0000 34. (0.00133) RY ( 3) C 2 s( 0.00%)p 1.00( 51.39%)d 0.95( 48.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0389 -0.7158 0.0000 0.1310 0.6848 0.0000 0.0000 35. (0.00117) RY ( 4) C 2 s( 9.95%)p 4.47( 44.42%)d 4.59( 45.64%) 0.0000 -0.0131 0.3027 -0.0876 0.0150 -0.4775 -0.0163 -0.4645 0.0000 0.0000 0.3035 0.0000 0.0000 -0.5970 0.0886 36. (0.00058) RY ( 5) C 2 s( 7.45%)p 3.05( 22.75%)d 9.37( 69.80%) 0.0000 0.0095 0.2727 0.0070 -0.0492 0.4369 -0.0319 -0.1822 0.0000 0.0000 -0.6961 0.0000 0.0000 -0.3875 0.2515 37. (0.00018) RY ( 6) C 2 s( 27.07%)p 1.73( 46.72%)d 0.97( 26.21%) 0.0000 -0.0083 -0.3601 0.3754 -0.0022 -0.5751 0.0045 0.3694 0.0000 0.0000 -0.3768 0.0000 0.0000 -0.2164 0.2708 38. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 23.29%)d 3.29( 76.71%) 39. (0.00000) RY ( 8) C 2 s( 47.74%)p 0.36( 17.10%)d 0.74( 35.17%) 40. (0.00000) RY ( 9) C 2 s( 62.92%)p 0.12( 7.45%)d 0.47( 29.63%) 41. (0.00000) RY (10) C 2 s( 17.59%)p 0.33( 5.88%)d 4.35( 76.53%) 42. (0.00158) RY ( 1) O 3 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9778 0.0000 0.1368 0.1583 0.0000 0.0000 43. (0.00155) RY ( 2) O 3 s( 18.46%)p 3.81( 70.39%)d 0.60( 11.15%) 0.0000 0.0001 0.4295 0.0123 0.0028 -0.4638 0.0081 0.6991 0.0000 0.0000 0.1656 0.0000 0.0000 -0.2791 0.0785 44. (0.00016) RY ( 3) O 3 s( 52.35%)p 0.84( 44.03%)d 0.07( 3.62%) 0.0000 -0.0037 0.7229 -0.0305 0.0024 -0.2921 0.0094 -0.5957 0.0000 0.0000 0.0878 0.0000 0.0000 0.1247 -0.1138 45. (0.00001) RY ( 4) O 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 46. (0.00000) RY ( 5) O 3 s( 4.99%)p 3.30( 16.48%)d15.73( 78.53%) 47. (0.00000) RY ( 6) O 3 s( 36.41%)p 0.03( 1.27%)d 1.71( 62.31%) 48. (0.00000) RY ( 7) O 3 s( 38.37%)p 1.24( 47.77%)d 0.36( 13.85%) 49. (0.00000) RY ( 8) O 3 s( 38.41%)p 0.37( 14.22%)d 1.23( 47.37%) 50. (0.00000) RY ( 9) O 3 s( 11.01%)p 0.57( 6.24%)d 7.52( 82.75%) 51. (0.00000) RY (10) O 3 s( 0.00%)p 1.00( 4.40%)d21.75( 95.60%) 52. (0.00161) RY ( 1) H 4 s(100.00%) 0.0026 1.0000 53. (0.00211) RY ( 1) H 5 s(100.00%) -0.0056 1.0000 54. (0.00211) RY ( 1) H 6 s(100.00%) -0.0056 1.0000 55. (0.00074) RY ( 1) H 7 s(100.00%) 0.0001 1.0000 56. (0.00149) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 57. (0.00149) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 3 -- -- 90.0 264.7 -- -- -- -- 5. LP ( 2) O 3 -- -- 179.6 92.6 -- -- -- -- 10. BD ( 1) C 2- O 3 90.0 212.7 90.0 211.1 1.6 90.0 35.4 2.7 11. BD ( 1) C 2- H 5 36.4 85.5 35.4 88.5 2.0 -- -- -- 12. BD ( 1) C 2- H 6 143.6 85.5 144.6 88.5 2.0 -- -- -- 13. BD ( 1) O 3- H 4 90.0 140.6 90.0 143.5 2.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 3 14. BD*( 1) C 1- C 2 1.21 0.91 0.030 4. LP ( 1) O 3 19. BD*( 1) C 2- H 5 1.00 0.96 0.028 4. LP ( 1) O 3 20. BD*( 1) C 2- H 6 1.00 0.96 0.028 4. LP ( 1) O 3 32. RY ( 1) C 2 1.60 1.55 0.044 4. LP ( 1) O 3 52. RY ( 1) H 4 0.54 1.16 0.022 5. LP ( 2) O 3 19. BD*( 1) C 2- H 5 6.11 0.73 0.059 5. LP ( 2) O 3 20. BD*( 1) C 2- H 6 6.11 0.73 0.059 5. LP ( 2) O 3 33. RY ( 2) C 2 1.30 1.87 0.044 6. BD ( 1) C 1- C 2 21. BD*( 1) O 3- H 4 1.71 0.96 0.036 6. BD ( 1) C 1- C 2 43. RY ( 2) O 3 1.01 1.76 0.038 7. BD ( 1) C 1- H 7 18. BD*( 1) C 2- O 3 3.85 0.77 0.049 8. BD ( 1) C 1- H 8 18. BD*( 1) C 2- O 3 0.61 0.76 0.019 8. BD ( 1) C 1- H 8 20. BD*( 1) C 2- H 6 2.46 0.90 0.042 9. BD ( 1) C 1- H 9 18. BD*( 1) C 2- O 3 0.61 0.76 0.019 9. BD ( 1) C 1- H 9 19. BD*( 1) C 2- H 5 2.46 0.90 0.042 10. BD ( 1) C 2- O 3 15. BD*( 1) C 1- H 7 1.31 1.16 0.035 10. BD ( 1) C 2- O 3 22. RY ( 1) C 1 0.53 1.47 0.025 11. BD ( 1) C 2- H 5 17. BD*( 1) C 1- H 9 2.68 0.94 0.045 11. BD ( 1) C 2- H 5 23. RY ( 2) C 1 0.51 1.46 0.024 11. BD ( 1) C 2- H 5 42. RY ( 1) O 3 0.66 1.50 0.028 12. BD ( 1) C 2- H 6 16. BD*( 1) C 1- H 8 2.68 0.94 0.045 12. BD ( 1) C 2- H 6 23. RY ( 2) C 1 0.51 1.46 0.024 12. BD ( 1) C 2- H 6 42. RY ( 1) O 3 0.66 1.50 0.028 13. BD ( 1) O 3- H 4 14. BD*( 1) C 1- C 2 2.87 1.05 0.049 13. BD ( 1) O 3- H 4 35. RY ( 4) C 2 0.65 2.01 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17165 2. CR ( 1) C 2 2.00000 -10.22825 3. CR ( 1) O 3 2.00000 -19.13705 4. LP ( 1) O 3 1.98317 -0.51028 32(v),14(v),19(v),20(v) 52(v) 5. LP ( 2) O 3 1.96301 -0.28048 19(v),20(v),33(v) 6. BD ( 1) C 1- C 2 1.99179 -0.52397 21(v),43(v) 7. BD ( 1) C 1- H 7 1.98568 -0.46191 18(v) 8. BD ( 1) C 1- H 8 1.98979 -0.45701 20(v),18(v) 9. BD ( 1) C 1- H 9 1.98979 -0.45701 19(v),18(v) 10. BD ( 1) C 2- O 3 1.99583 -0.70454 15(v),22(v) 11. BD ( 1) C 2- H 5 1.98989 -0.47511 17(v),42(v),23(v) 12. BD ( 1) C 2- H 6 1.98989 -0.47511 16(v),42(v),23(v) 13. BD ( 1) O 3- H 4 1.98962 -0.65074 14(v),35(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- C 2 0.01196 0.40191 15. BD*( 1) C 1- H 7 0.00417 0.45714 16. BD*( 1) C 1- H 8 0.00823 0.46478 17. BD*( 1) C 1- H 9 0.00823 0.46478 18. BD*( 1) C 2- O 3 0.01531 0.30627 19. BD*( 1) C 2- H 5 0.02728 0.44625 20. BD*( 1) C 2- H 6 0.02728 0.44625 21. BD*( 1) O 3- H 4 0.00512 0.43731 22. RY ( 1) C 1 0.00218 0.76154 23. RY ( 2) C 1 0.00111 0.98487 24. RY ( 3) C 1 0.00027 1.50131 25. RY ( 4) C 1 0.00014 0.90046 26. RY ( 5) C 1 0.00006 1.83995 27. RY ( 6) C 1 0.00005 2.10681 28. RY ( 7) C 1 0.00000 1.79183 29. RY ( 8) C 1 0.00000 2.62839 30. RY ( 9) C 1 0.00000 2.26810 31. RY (10) C 1 0.00000 2.72837 32. RY ( 1) C 2 0.00239 1.03756 33. RY ( 2) C 2 0.00166 1.58637 34. RY ( 3) C 2 0.00133 1.55126 35. RY ( 4) C 2 0.00117 1.35696 36. RY ( 5) C 2 0.00058 1.76222 37. RY ( 6) C 2 0.00018 1.54628 38. RY ( 7) C 2 0.00000 1.61744 39. RY ( 8) C 2 0.00000 2.20469 40. RY ( 9) C 2 0.00000 2.77158 41. RY (10) C 2 0.00000 2.38069 42. RY ( 1) O 3 0.00158 1.02079 43. RY ( 2) O 3 0.00155 1.23972 44. RY ( 3) O 3 0.00016 1.67692 45. RY ( 4) O 3 0.00001 1.77404 46. RY ( 5) O 3 0.00000 1.92359 47. RY ( 6) O 3 0.00000 2.75925 48. RY ( 7) O 3 0.00000 1.99290 49. RY ( 8) O 3 0.00000 2.25188 50. RY ( 9) O 3 0.00000 2.20990 51. RY (10) O 3 0.00000 1.99220 52. RY ( 1) H 4 0.00161 0.65007 53. RY ( 1) H 5 0.00211 0.64024 54. RY ( 1) H 6 0.00211 0.64024 55. RY ( 1) H 7 0.00074 0.66005 56. RY ( 1) H 8 0.00149 0.66450 57. RY ( 1) H 9 0.00149 0.66450 ------------------------------- Total Lewis 25.86847 ( 99.4941%) Valence non-Lewis 0.10759 ( 0.4138%) Rydberg non-Lewis 0.02395 ( 0.0921%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 2 5 S 2 6 S 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1243063 words of 99978075 available 4 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 4 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.13153, f(w)=0.83264 converged after 21 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.13153 0.00893 0.83264 0.86033 0.86033 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 0 1 0 1 1 0 0 0 3. O 0 1 2 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 94.16 2 0.91 C 2- O 3, ( C 2- H 5), ( O 3), H 5 3 0.91 C 2- O 3, ( C 2- H 6), ( O 3), H 6 4 0.74 C 1- C 2, ( C 1- H 7), ( C 2- O 3), O 3 5 0.59 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 6 0.48 C 1- C 2, ( C 1- H 8), ( C 2- H 6), H 6 7 0.48 C 1- C 2, ( C 1- H 9), ( C 2- H 5), H 5 8 0.46 C 1- C 2, ( C 1- H 9), ( C 2- H 5), H 9 9 0.46 C 1- C 2, ( C 1- H 8), ( C 2- H 6), H 8 10 0.33 ( C 1- C 2), C 2- O 3, ( O 3- H 4), H 4 11 0.26 ( C 1- C 2), C 2- O 3, ( O 3- H 4), C 1 12 0.21 C 1- C 2, ( C 1- H 7), ( C 2- O 3), H 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0085 1.0164 0.0000 0.0000 0.0000 0.0000 0.9905 0.9906 0.9906 c --- 0.9841 0.0000 0.0000 0.0000 0.0000 0.7637 0.7555 0.7555 i --- 0.0323 0.0000 0.0000 0.0000 0.0000 0.2268 0.2351 0.2351 2. C t 1.0164 0.0000 1.0206 0.0000 0.9815 0.9815 0.0000 0.0000 0.0000 c 0.9841 --- 0.6549 0.0000 0.7795 0.7795 0.0000 0.0000 0.0000 i 0.0323 --- 0.3657 0.0000 0.2020 0.2020 0.0000 0.0000 0.0000 3. O t 0.0000 1.0206 1.9833 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6549 --- 0.5237 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3657 --- 0.4704 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9940 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5237 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4704 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9815 0.0000 0.0000 0.0139 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7795 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2020 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9815 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0000 c 0.0000 0.7795 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2020 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 c 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2268 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 c 0.7555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 c 0.7555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9881 3.2588 0.7293 2. C 4.0000 3.1980 0.8020 3. O 2.0146 1.1785 0.8361 4. H 0.9940 0.5237 0.4704 5. H 0.9815 0.7795 0.2020 6. H 0.9815 0.7795 0.2020 7. H 0.9905 0.7637 0.2268 8. H 0.9906 0.7555 0.2351 9. H 0.9906 0.7555 0.2351 $NRTSTR STR ! Wgt = 94.16% LONE 3 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 2 5 S 2 6 S 3 4 END END $END Maximum scratch memory used by NBO was 1389911 words Maximum scratch memory used by G09NBO was 24965 words Read Unf file /scratch/webmo-13362/114026/Gau-10361.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H6O ethanol NAtoms= 9 NBasis= 57 NBsUse= 57 ICharg= 0 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -155.033805303 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\C2H6O1\BESSELMAN\25-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C2H6O ethanol\\0,1\C\C,1,1.51949145\O,2,1.42496499,1,107.7739345\H,3,0 .969039739,2,107.8804373,1,180.,0\H,2,1.102651043,1,109.9074174,3,121. 1325519,0\H,2,1.102651043,1,109.9074174,3,-121.1325519,0\H,1,1.0956716 29,2,110.6764424,3,180.,0\H,1,1.095004876,2,110.3720952,3,-59.75572373 ,0\H,1,1.095004876,2,110.3720952,3,59.75572373,0\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-155.0338053\RMSD=4.833e-09\Dipole=-0.4696778,0.,0. 3965769\Quadrupole=-1.5755119,-0.6999216,2.2754334,0.,0.5258192,0.\PG= CS [SG(C2H2O1),X(H4)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:50:12 2017.