Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485851/Gau-16493.inp" -scrdir="/scratch/webmo-13362/485851/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16494. 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 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #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; -------------------- dimethyl ether C2H6O -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 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 1.40977 B2 1.40977 B3 1.09336 B4 1.1029 B5 1.1029 B6 1.09336 B7 1.1029 B8 1.1029 A1 112.30822 A2 107.26678 A3 111.8136 A4 111.8136 A5 107.26678 A6 111.8136 A7 111.8136 D1 180. D2 -60.69725 D3 60.69725 D4 180. D5 -60.69725 D6 60.69725 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.409772 3 6 0 1.304258 0.000000 1.944906 4 1 0 1.208177 0.000000 3.034040 5 1 0 1.873637 -0.892916 1.636841 6 1 0 1.873637 0.892916 1.636841 7 1 0 -1.044090 0.000000 -0.324534 8 1 0 0.501138 0.892916 -0.409826 9 1 0 0.501138 -0.892916 -0.409826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409772 0.000000 3 C 2.341740 1.409772 0.000000 4 H 3.265745 2.024337 1.093364 0.000000 5 H 2.643305 2.087911 1.102903 1.786701 0.000000 6 H 2.643305 2.087911 1.102903 1.786701 1.785832 7 H 1.093364 2.024337 3.265745 4.043850 3.627315 8 H 1.102903 2.087911 2.643305 3.627315 3.043319 9 H 1.102903 2.087911 2.643305 3.627315 2.464264 6 7 8 9 6 H 0.000000 7 H 3.627315 0.000000 8 H 2.464264 1.786701 0.000000 9 H 3.043319 1.786701 1.785832 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.170870 -0.195247 2 8 0 0.000000 0.000000 0.589941 3 6 0 -0.000000 -1.170870 -0.195247 4 1 0 0.000000 -2.021925 0.491157 5 1 0 -0.892916 -1.232132 -0.839718 6 1 0 0.892916 -1.232132 -0.839718 7 1 0 0.000000 2.021925 0.491157 8 1 0 0.892916 1.232132 -0.839718 9 1 0 -0.892916 1.232132 -0.839718 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1640700 10.0120480 8.8736258 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 0.5484671660D+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 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8042385141 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 8.01D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.025051461 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14479 -10.22426 -10.22425 -1.02779 -0.71815 Alpha occ. eigenvalues -- -0.63545 -0.47389 -0.46761 -0.46600 -0.39333 Alpha occ. eigenvalues -- -0.37522 -0.31476 -0.25180 Alpha virt. eigenvalues -- 0.09238 0.14140 0.14868 0.15186 0.16680 Alpha virt. eigenvalues -- 0.18476 0.18761 0.24574 0.52787 0.52907 Alpha virt. eigenvalues -- 0.54524 0.56736 0.58785 0.72903 0.82650 Alpha virt. eigenvalues -- 0.84020 0.85436 0.85842 0.88605 0.93456 Alpha virt. eigenvalues -- 0.95635 1.05202 1.08106 1.12113 1.42244 Alpha virt. eigenvalues -- 1.42264 1.49162 1.49826 1.63361 1.89779 Alpha virt. eigenvalues -- 2.05259 2.06369 2.07076 2.15834 2.17200 Alpha virt. eigenvalues -- 2.22380 2.31577 2.50510 2.53959 2.70226 Alpha virt. eigenvalues -- 2.90245 3.87614 4.20816 4.27255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.14479 -10.22426 -10.22425 -1.02779 -0.71815 1 1 C 1S 0.00001 0.70215 0.70206 -0.07033 -0.14011 2 2S 0.00026 0.03511 0.03450 0.13171 0.27988 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00028 -0.00048 -0.00047 -0.08578 0.00037 5 2PZ 0.00027 0.00010 0.00025 0.04914 0.03350 6 3S -0.00175 -0.01112 -0.00872 0.05046 0.23844 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00060 0.00101 -0.00065 0.00039 0.01448 9 3PZ -0.00079 0.00090 -0.00004 -0.00384 -0.00595 10 4XX 0.00002 -0.00641 -0.00651 -0.00767 -0.00250 11 4YY 0.00019 -0.00641 -0.00621 0.01254 -0.00238 12 4ZZ 0.00011 -0.00629 -0.00648 -0.00033 0.00273 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00017 -0.00005 -0.00009 -0.01269 -0.00236 16 2 O 1S 0.99275 0.00000 -0.00011 -0.19734 0.00000 17 2S 0.02590 0.00000 -0.00002 0.43632 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00014 0.00000 0.00000 0.24022 20 2PZ -0.00099 0.00000 -0.00000 -0.10809 0.00000 21 3S 0.01220 0.00000 0.00159 0.42124 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00036 0.00000 0.00000 0.10850 24 3PZ -0.00020 0.00000 0.00067 -0.05428 0.00000 25 4XX -0.00805 0.00000 0.00013 -0.01040 0.00000 26 4YY -0.00817 0.00000 -0.00071 0.00927 0.00000 27 4ZZ -0.00815 0.00000 -0.00041 0.00519 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00045 0.00000 0.00000 -0.01910 31 3 C 1S 0.00001 -0.70215 0.70206 -0.07033 0.14011 32 2S 0.00026 -0.03511 0.03450 0.13171 -0.27988 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00028 -0.00048 0.00047 0.08578 0.00037 35 2PZ 0.00027 -0.00010 0.00025 0.04914 -0.03350 36 3S -0.00175 0.01112 -0.00872 0.05046 -0.23844 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00060 0.00101 0.00065 -0.00039 0.01448 39 3PZ -0.00079 -0.00090 -0.00004 -0.00384 0.00595 40 4XX 0.00002 0.00641 -0.00651 -0.00767 0.00250 41 4YY 0.00019 0.00641 -0.00621 0.01254 0.00238 42 4ZZ 0.00011 0.00629 -0.00648 -0.00033 -0.00273 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 0.00017 -0.00005 0.00009 0.01269 -0.00236 46 4 H 1S 0.00012 0.00016 -0.00011 0.02280 -0.10011 47 2S 0.00017 -0.00131 0.00190 0.00425 -0.02550 48 5 H 1S 0.00005 -0.00006 -0.00015 0.02335 -0.08400 49 2S -0.00002 -0.00223 0.00165 0.00116 -0.01577 50 6 H 1S 0.00005 -0.00006 -0.00015 0.02335 -0.08400 51 2S -0.00002 -0.00223 0.00165 0.00116 -0.01577 52 7 H 1S 0.00012 -0.00016 -0.00011 0.02280 0.10011 53 2S 0.00017 0.00131 0.00190 0.00425 0.02550 54 8 H 1S 0.00005 0.00006 -0.00015 0.02335 0.08400 55 2S -0.00002 0.00223 0.00165 0.00116 0.01577 56 9 H 1S 0.00005 0.00006 -0.00015 0.02335 0.08400 57 2S -0.00002 0.00223 0.00165 0.00116 0.01577 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A2)--O Eigenvalues -- -0.63545 -0.47389 -0.46761 -0.46600 -0.39333 1 1 C 1S 0.11532 0.02037 -0.00883 0.00000 0.00000 2 2S -0.23139 -0.03847 0.01891 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.28506 0.33783 4 2PY -0.10052 -0.16164 0.22991 0.00000 0.00000 5 2PZ 0.09511 0.25960 0.18339 0.00000 0.00000 6 3S -0.23655 -0.05243 0.02576 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12439 0.15113 8 3PY -0.02701 -0.06312 0.09913 0.00000 0.00000 9 3PZ 0.03782 0.10494 0.09124 0.00000 0.00000 10 4XX -0.00703 -0.01669 -0.00514 0.00000 0.00000 11 4YY 0.00970 0.01159 -0.00432 0.00000 0.00000 12 4ZZ 0.00140 0.00496 0.00742 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00833 0.00369 14 4XZ 0.00000 0.00000 0.00000 -0.01006 -0.01896 15 4YZ -0.01374 -0.01710 0.01073 0.00000 0.00000 16 2 O 1S -0.09037 0.00000 -0.02727 0.00000 0.00000 17 2S 0.20732 0.00000 0.05284 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.29155 0.00000 19 2PY 0.00000 0.40624 0.00000 0.00000 0.00000 20 2PZ 0.05413 0.00000 0.28510 0.00000 0.00000 21 3S 0.28132 0.00000 0.11389 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.17086 0.00000 23 3PY 0.00000 0.18953 0.00000 0.00000 0.00000 24 3PZ 0.02736 0.00000 0.15979 0.00000 0.00000 25 4XX -0.00111 0.00000 0.00046 0.00000 0.00000 26 4YY -0.00556 0.00000 0.01593 0.00000 0.00000 27 4ZZ -0.00880 0.00000 -0.02578 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01140 29 4XZ 0.00000 0.00000 0.00000 -0.01921 0.00000 30 4YZ 0.00000 -0.01046 0.00000 0.00000 0.00000 31 3 C 1S 0.11532 -0.02037 -0.00883 0.00000 0.00000 32 2S -0.23139 0.03847 0.01891 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.28506 -0.33783 34 2PY 0.10052 -0.16164 -0.22991 0.00000 0.00000 35 2PZ 0.09511 -0.25960 0.18339 0.00000 0.00000 36 3S -0.23655 0.05243 0.02576 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.12439 -0.15113 38 3PY 0.02701 -0.06312 -0.09913 0.00000 0.00000 39 3PZ 0.03782 -0.10494 0.09124 0.00000 0.00000 40 4XX -0.00703 0.01669 -0.00514 0.00000 0.00000 41 4YY 0.00970 -0.01159 -0.00432 0.00000 0.00000 42 4ZZ 0.00140 -0.00496 0.00742 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00833 0.00369 44 4XZ 0.00000 0.00000 0.00000 -0.01006 0.01896 45 4YZ 0.01374 -0.01710 -0.01073 0.00000 0.00000 46 4 H 1S -0.09593 0.00411 0.17053 0.00000 0.00000 47 2S -0.03548 0.00061 0.11291 0.00000 0.00000 48 5 H 1S -0.11291 0.10595 -0.04447 -0.12974 0.17253 49 2S -0.04077 0.06818 -0.03023 -0.09880 0.14355 50 6 H 1S -0.11291 0.10595 -0.04447 0.12974 -0.17253 51 2S -0.04077 0.06818 -0.03023 0.09880 -0.14355 52 7 H 1S -0.09593 -0.00411 0.17053 0.00000 0.00000 53 2S -0.03548 -0.00061 0.11291 0.00000 0.00000 54 8 H 1S -0.11291 -0.10595 -0.04447 0.12974 0.17253 55 2S -0.04077 -0.06818 -0.03023 0.09880 0.14355 56 9 H 1S -0.11291 -0.10595 -0.04447 -0.12974 -0.17253 57 2S -0.04077 -0.06818 -0.03023 -0.09880 -0.14355 11 12 13 14 15 (B2)--O (A1)--O (B1)--O (A1)--V (A1)--V Eigenvalues -- -0.37522 -0.31476 -0.25180 0.09238 0.14140 1 1 C 1S 0.01325 0.02246 0.00000 -0.07049 0.09555 2 2S -0.02784 -0.05463 0.00000 0.08874 -0.13840 3 2PX 0.00000 0.00000 -0.12874 0.00000 0.00000 4 2PY 0.27761 0.05227 0.00000 0.15697 0.12858 5 2PZ 0.18555 -0.22607 0.00000 -0.16158 -0.11947 6 3S -0.05431 -0.07214 0.00000 1.17111 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4XX 0.00126 0.00000 0.00000 0.00000 0.00145 41 4YY -0.00227 0.00000 0.00000 0.00000 -0.00043 42 4ZZ -0.00068 0.00000 0.00000 0.00000 0.00009 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 0.03667 0.00000 0.03749 0.02406 -0.00083 47 2S 0.02035 0.00000 0.03248 0.02402 -0.00223 48 5 H 1S 0.03730 0.03476 -0.00009 0.01946 0.00268 49 2S 0.01497 0.03153 -0.00019 0.01697 0.00277 50 6 H 1S 0.03730 0.03476 -0.00009 0.01946 0.00268 51 2S 0.01497 0.03153 -0.00019 0.01697 0.00277 52 7 H 1S 0.00019 0.00000 0.00033 0.00002 -0.00000 53 2S 0.00204 0.00000 0.00298 -0.00000 -0.00000 54 8 H 1S -0.00041 -0.00052 -0.00015 -0.00012 -0.00000 55 2S -0.00257 -0.00174 -0.00104 0.00009 0.00002 56 9 H 1S -0.00041 -0.00052 -0.00015 -0.00012 -0.00000 57 2S -0.00257 -0.00174 -0.00104 0.00009 0.00002 41 42 43 44 45 41 4YY 0.00242 42 4ZZ -0.00015 0.00070 43 4XY 0.00000 -0.00000 0.00101 44 4XZ -0.00000 0.00000 -0.00000 0.00228 45 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00264 46 4 H 1S 0.00239 -0.00019 -0.00000 0.00000 0.00475 47 2S 0.00323 -0.00060 -0.00000 0.00000 0.00092 48 5 H 1S -0.00114 0.00020 0.00011 0.00426 -0.00001 49 2S -0.00321 0.00079 0.00005 0.00116 0.00001 50 6 H 1S -0.00114 0.00020 0.00011 0.00426 -0.00001 51 2S -0.00321 0.00079 0.00005 0.00116 0.00001 52 7 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 53 2S -0.00002 -0.00000 -0.00000 -0.00000 0.00001 54 8 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 55 2S -0.00014 0.00007 -0.00008 0.00003 -0.00001 56 9 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 57 2S -0.00014 0.00007 -0.00008 0.00003 -0.00001 46 47 48 49 50 46 4 H 1S 0.21607 47 2S 0.10429 0.12753 48 5 H 1S -0.00046 -0.00649 0.21670 49 2S -0.00737 -0.01988 0.11849 0.18215 50 6 H 1S -0.00046 -0.00649 -0.00057 -0.00954 0.21670 51 2S -0.00737 -0.01988 -0.00954 -0.03311 0.11849 52 7 H 1S -0.00000 -0.00001 0.00000 -0.00001 0.00000 53 2S -0.00001 -0.00025 0.00001 -0.00017 0.00001 54 8 H 1S 0.00000 0.00001 -0.00000 -0.00014 0.00000 55 2S -0.00001 -0.00017 -0.00014 -0.00229 0.00116 56 9 H 1S 0.00000 0.00001 0.00000 0.00116 -0.00000 57 2S -0.00001 -0.00017 0.00116 0.01172 -0.00014 51 52 53 54 55 51 2S 0.18215 52 7 H 1S -0.00001 0.21607 53 2S -0.00017 0.10429 0.12753 54 8 H 1S 0.00116 -0.00046 -0.00649 0.21670 55 2S 0.01172 -0.00737 -0.01988 0.11849 0.18215 56 9 H 1S -0.00014 -0.00046 -0.00649 -0.00057 -0.00954 57 2S -0.00229 -0.00737 -0.01988 -0.00954 -0.03311 56 57 56 9 H 1S 0.21670 57 2S 0.11849 0.18215 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.68779 3 2PX 0.73706 4 2PY 0.63116 5 2PZ 0.69892 6 3S 0.57137 7 3PX 0.32907 8 3PY 0.20824 9 3PZ 0.28285 10 4XX 0.00369 11 4YY 0.00698 12 4ZZ 0.00075 13 4XY 0.00703 14 4XZ 0.01649 15 4YZ 0.01864 16 2 O 1S 1.99237 17 2S 0.89764 18 2PX 1.15680 19 2PY 0.79500 20 2PZ 0.96788 21 3S 0.97609 22 3PX 0.70936 23 3PY 0.36219 24 3PZ 0.56959 25 4XX -0.01328 26 4YY 0.01470 27 4ZZ -0.00452 28 4XY 0.00345 29 4XZ 0.00332 30 4YZ 0.01249 31 3 C 1S 1.99179 32 2S 0.68779 33 2PX 0.73706 34 2PY 0.63116 35 2PZ 0.69892 36 3S 0.57137 37 3PX 0.32907 38 3PY 0.20824 39 3PZ 0.28285 40 4XX 0.00369 41 4YY 0.00698 42 4ZZ 0.00075 43 4XY 0.00703 44 4XZ 0.01649 45 4YZ 0.01864 46 4 H 1S 0.53227 47 2S 0.30964 48 5 H 1S 0.53240 49 2S 0.33995 50 6 H 1S 0.53240 51 2S 0.33995 52 7 H 1S 0.53227 53 2S 0.30964 54 8 H 1S 0.53240 55 2S 0.33995 56 9 H 1S 0.53240 57 2S 0.33995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881385 0.268086 -0.053716 0.006432 -0.007406 -0.007406 2 O 0.268086 8.132689 0.268086 -0.033852 -0.039516 -0.039516 3 C -0.053716 0.268086 4.881385 0.386172 0.359141 0.359141 4 H 0.006432 -0.033852 0.386172 0.552181 -0.034205 -0.034205 5 H -0.007406 -0.039516 0.359141 -0.034205 0.635818 -0.052765 6 H -0.007406 -0.039516 0.359141 -0.034205 -0.052765 0.635818 7 H 0.386172 -0.033852 0.006432 -0.000267 -0.000174 -0.000174 8 H 0.359141 -0.039516 -0.007406 -0.000174 -0.002571 0.014035 9 H 0.359141 -0.039516 -0.007406 -0.000174 0.014035 -0.002571 7 8 9 1 C 0.386172 0.359141 0.359141 2 O -0.033852 -0.039516 -0.039516 3 C 0.006432 -0.007406 -0.007406 4 H -0.000267 -0.000174 -0.000174 5 H -0.000174 -0.002571 0.014035 6 H -0.000174 0.014035 -0.002571 7 H 0.552181 -0.034205 -0.034205 8 H -0.034205 0.635818 -0.052765 9 H -0.034205 -0.052765 0.635818 Mulliken charges: 1 1 C -0.191829 2 O -0.443093 3 C -0.191829 4 H 0.158091 5 H 0.127642 6 H 0.127642 7 H 0.158091 8 H 0.127642 9 H 0.127642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221546 2 O -0.443093 3 C 0.221546 Electronic spatial extent (au): = 187.5365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2738 Tot= 1.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0830 YY= -17.0425 ZZ= -20.9045 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7396 YY= 2.3009 ZZ= -1.5612 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.9483 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0103 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.3730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4746 YYYY= -158.3260 ZZZZ= -48.8084 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -33.8424 XXZZ= -13.1194 YYZZ= -33.8889 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.380423851415D+01 E-N=-5.292350969084D+02 KE= 1.536124569286D+02 Symmetry A1 KE= 1.043734648063D+02 Symmetry A2 KE= 2.098143139571D+00 Symmetry B1 KE= 6.537838000606D+00 Symmetry B2 KE= 4.060301098213D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.144787 29.027738 2 (B2)--O -10.224257 15.885049 3 (A1)--O -10.224249 15.883603 4 (A1)--O -1.027788 2.478883 5 (B2)--O -0.718150 1.552898 6 (A1)--O -0.635449 1.550130 7 (B2)--O -0.473890 1.625256 8 (A1)--O -0.467612 1.209506 9 (B1)--O -0.466005 1.150159 10 (A2)--O -0.393331 1.049072 11 (B2)--O -0.375223 1.238304 12 (A1)--O -0.314757 2.036872 13 (B1)--O -0.251804 2.118760 14 (A1)--V 0.092375 0.963713 15 (A1)--V 0.141399 1.942228 16 (B2)--V 0.148677 1.137833 17 (A1)--V 0.151862 0.937620 18 (B1)--V 0.166799 1.077380 19 (B2)--V 0.184759 1.133193 20 (A2)--V 0.187608 0.975060 21 (B2)--V 0.245744 1.782620 22 (A1)--V 0.527866 1.648847 23 (B2)--V 0.529075 2.327757 24 (A1)--V 0.545243 2.654944 25 (B1)--V 0.567356 1.776517 26 (A2)--V 0.587854 1.648251 27 (B2)--V 0.729029 2.009160 28 (B1)--V 0.826496 2.643491 29 (A1)--V 0.840204 2.396875 30 (A1)--V 0.854364 2.682904 31 (B2)--V 0.858423 2.683408 32 (A2)--V 0.886051 2.462318 33 (A1)--V 0.934559 2.641697 34 (B2)--V 0.956347 2.707629 35 (A1)--V 1.052020 2.692078 36 (B1)--V 1.081060 3.394218 37 (B2)--V 1.121127 2.711754 38 (B2)--V 1.422437 2.595710 39 (A1)--V 1.422643 2.560900 40 (A2)--V 1.491619 2.679045 41 (B1)--V 1.498261 2.577685 42 (A1)--V 1.633605 2.679878 43 (B2)--V 1.897791 3.153061 44 (A1)--V 2.052593 3.843732 45 (A2)--V 2.063694 3.316624 46 (B2)--V 2.070764 3.843877 47 (A1)--V 2.158339 3.612006 48 (B1)--V 2.172002 3.559927 49 (B2)--V 2.223800 3.611284 50 (B1)--V 2.315769 3.521497 51 (A2)--V 2.505105 3.804375 52 (A1)--V 2.539591 3.994275 53 (A1)--V 2.702261 4.308759 54 (B2)--V 2.902448 4.709213 55 (A1)--V 3.876140 10.645582 56 (B2)--V 4.208157 10.180311 57 (A1)--V 4.272550 10.103740 Total kinetic energy from orbitals= 1.536124569286D+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: dimethyl ether C2H6O 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) 1.99947 -10.11471 2 C 1 S Val( 2S) 1.09455 -0.26356 3 C 1 S Ryd( 3S) 0.00177 1.14456 4 C 1 S Ryd( 4S) 0.00004 4.17937 5 C 1 px Val( 2p) 1.21231 -0.08394 6 C 1 px Ryd( 3p) 0.00019 0.60109 7 C 1 py Val( 2p) 0.89995 -0.06576 8 C 1 py Ryd( 3p) 0.00223 0.63138 9 C 1 pz Val( 2p) 1.08873 -0.07330 10 C 1 pz Ryd( 3p) 0.00350 0.59489 11 C 1 dxy Ryd( 3d) 0.00106 1.79779 12 C 1 dxz Ryd( 3d) 0.00167 2.17107 13 C 1 dyz Ryd( 3d) 0.00203 2.23173 14 C 1 dx2y2 Ryd( 3d) 0.00161 2.19137 15 C 1 dz2 Ryd( 3d) 0.00060 1.86198 16 O 2 S Cor( 1S) 1.99981 -18.94643 17 O 2 S Val( 2S) 1.62128 -0.84616 18 O 2 S Ryd( 3S) 0.00122 1.51822 19 O 2 S Ryd( 4S) 0.00001 3.76292 20 O 2 px Val( 2p) 1.91508 -0.27546 21 O 2 px Ryd( 3p) 0.00292 1.08097 22 O 2 py Val( 2p) 1.33167 -0.25648 23 O 2 py Ryd( 3p) 0.00112 1.28515 24 O 2 pz Val( 2p) 1.68127 -0.29160 25 O 2 pz Ryd( 3p) 0.00152 1.07419 26 O 2 dxy Ryd( 3d) 0.00013 2.01153 27 O 2 dxz Ryd( 3d) 0.00172 1.92679 28 O 2 dyz Ryd( 3d) 0.00132 2.64875 29 O 2 dx2y2 Ryd( 3d) 0.00048 2.40112 30 O 2 dz2 Ryd( 3d) 0.00193 2.01014 31 C 3 S Cor( 1S) 1.99947 -10.11471 32 C 3 S Val( 2S) 1.09455 -0.26356 33 C 3 S Ryd( 3S) 0.00177 1.14456 34 C 3 S Ryd( 4S) 0.00004 4.17937 35 C 3 px Val( 2p) 1.21231 -0.08394 36 C 3 px Ryd( 3p) 0.00019 0.60109 37 C 3 py Val( 2p) 0.89995 -0.06576 38 C 3 py Ryd( 3p) 0.00223 0.63138 39 C 3 pz Val( 2p) 1.08873 -0.07330 40 C 3 pz Ryd( 3p) 0.00350 0.59489 41 C 3 dxy Ryd( 3d) 0.00106 1.79779 42 C 3 dxz Ryd( 3d) 0.00167 2.17107 43 C 3 dyz Ryd( 3d) 0.00203 2.23173 44 C 3 dx2y2 Ryd( 3d) 0.00161 2.19137 45 C 3 dz2 Ryd( 3d) 0.00060 1.86198 46 H 4 S Val( 1S) 0.78060 0.08489 47 H 4 S Ryd( 2S) 0.00064 0.61292 48 H 5 S Val( 1S) 0.81200 0.05846 49 H 5 S Ryd( 2S) 0.00215 0.64689 50 H 6 S Val( 1S) 0.81200 0.05846 51 H 6 S Ryd( 2S) 0.00215 0.64689 52 H 7 S Val( 1S) 0.78060 0.08489 53 H 7 S Ryd( 2S) 0.00064 0.61292 54 H 8 S Val( 1S) 0.81200 0.05846 55 H 8 S Ryd( 2S) 0.00215 0.64689 56 H 9 S Val( 1S) 0.81200 0.05846 57 H 9 S Ryd( 2S) 0.00215 0.64689 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.30970 1.99947 4.29554 0.01469 6.30970 O 2 -0.56149 1.99981 6.54930 0.01237 8.56149 C 3 -0.30970 1.99947 4.29554 0.01469 6.30970 H 4 0.21875 0.00000 0.78060 0.00064 0.78125 H 5 0.18585 0.00000 0.81200 0.00215 0.81415 H 6 0.18585 0.00000 0.81200 0.00215 0.81415 H 7 0.21875 0.00000 0.78060 0.00064 0.78125 H 8 0.18585 0.00000 0.81200 0.00215 0.81415 H 9 0.18585 0.00000 0.81200 0.00215 0.81415 ======================================================================= * Total * 0.00000 5.99875 19.94959 0.05166 26.00000 Natural Population -------------------------------------------------------- Core 5.99875 ( 99.9791% of 6) Valence 19.94959 ( 99.7479% of 20) Natural Minimal Basis 25.94834 ( 99.8013% of 26) Natural Rydberg Basis 0.05166 ( 0.1987% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.62)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.09)2p( 3.20)3p( 0.01)3d( 0.01) H 4 1S( 0.78) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.78) H 8 1S( 0.81) H 9 1S( 0.81) 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 25.84126 0.15874 3 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99874 ( 99.979% of 6) Valence Lewis 19.84252 ( 99.213% of 20) ================== ============================ Total Lewis 25.84126 ( 99.389% of 26) ----------------------------------------------------- Valence non-Lewis 0.12972 ( 0.499% of 26) Rydberg non-Lewis 0.02902 ( 0.112% of 26) ================== ============================ Total non-Lewis 0.15874 ( 0.611% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99353) BD ( 1) C 1 - O 2 ( 33.09%) 0.5752* C 1 s( 22.08%)p 3.52( 77.67%)d 0.01( 0.25%) 0.0002 0.4684 -0.0378 -0.0016 0.0000 -0.0000 -0.7473 -0.0242 0.4639 0.0502 0.0000 -0.0000 -0.0383 -0.0315 -0.0038 ( 66.91%) 0.8180* O 2 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) -0.0001 0.5256 -0.0097 -0.0011 0.0000 0.0000 0.7066 0.0180 -0.4724 0.0086 0.0000 0.0000 -0.0213 -0.0105 0.0146 2. (1.99169) BD ( 1) C 1 - H 7 ( 61.08%) 0.7816* C 1 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.07%) -0.0001 0.5091 -0.0036 -0.0003 -0.0000 0.0000 0.6606 -0.0153 0.5509 -0.0057 -0.0000 0.0000 0.0243 -0.0118 0.0026 ( 38.92%) 0.6238* H 7 s(100.00%) 1.0000 0.0012 3. (1.99711) BD ( 1) C 1 - H 8 ( 60.08%) 0.7751* C 1 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0001 0.5102 0.0118 0.0004 0.7067 -0.0031 0.0149 0.0152 -0.4887 0.0041 0.0025 -0.0222 0.0008 0.0160 0.0010 ( 39.92%) 0.6318* H 8 s(100.00%) 1.0000 0.0058 4. (1.99711) BD ( 1) C 1 - H 9 ( 60.08%) 0.7751* C 1 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) -0.0001 -0.5102 -0.0118 -0.0004 0.7067 -0.0031 -0.0149 -0.0152 0.4887 -0.0041 0.0025 -0.0222 -0.0008 -0.0160 -0.0010 ( 39.92%) 0.6318* H 9 s(100.00%) -1.0000 -0.0058 5. (1.99353) BD ( 1) O 2 - C 3 ( 66.91%) 0.8180* O 2 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) -0.0001 0.5256 -0.0097 -0.0011 0.0000 0.0000 -0.7066 -0.0180 -0.4724 0.0086 0.0000 0.0000 0.0213 -0.0105 0.0146 ( 33.09%) 0.5752* C 3 s( 22.08%)p 3.52( 77.67%)d 0.01( 0.25%) 0.0002 0.4684 -0.0378 -0.0016 -0.0000 0.0000 0.7473 0.0242 0.4639 0.0502 0.0000 0.0000 0.0383 -0.0315 -0.0038 6. (1.99169) BD ( 1) C 3 - H 4 ( 61.08%) 0.7816* C 3 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.07%) -0.0001 0.5091 -0.0036 -0.0003 0.0000 -0.0000 -0.6606 0.0153 0.5509 -0.0057 -0.0000 -0.0000 -0.0243 -0.0118 0.0026 ( 38.92%) 0.6238* H 4 s(100.00%) 1.0000 0.0012 7. (1.99711) BD ( 1) C 3 - H 5 ( 60.08%) 0.7751* C 3 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) -0.0001 -0.5102 -0.0118 -0.0004 0.7067 -0.0031 0.0149 0.0152 0.4887 -0.0041 -0.0025 -0.0222 0.0008 -0.0160 -0.0010 ( 39.92%) 0.6318* H 5 s(100.00%) -1.0000 -0.0058 8. (1.99711) BD ( 1) C 3 - H 6 ( 60.08%) 0.7751* C 3 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0001 0.5102 0.0118 0.0004 0.7067 -0.0031 -0.0149 -0.0152 -0.4887 0.0041 -0.0025 -0.0222 -0.0008 0.0160 0.0010 ( 39.92%) 0.6318* H 6 s(100.00%) 1.0000 0.0058 9. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 10. (1.99981) CR ( 1) O 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. (1.99946) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 12. (1.96679) LP ( 1) O 2 s( 44.72%)p 1.23( 55.21%)d 0.00( 0.07%) -0.0001 0.6687 0.0096 0.0012 0.0000 0.0000 0.0000 0.0000 0.7430 -0.0057 0.0000 0.0000 -0.0000 -0.0054 -0.0251 13. (1.91684) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 14. (0.00266) RY*( 1) C 1 s( 19.67%)p 2.15( 42.31%)d 1.93( 38.02%) -0.0000 0.0065 0.4409 -0.0475 0.0000 -0.0000 -0.0110 0.6466 0.0469 -0.0519 -0.0000 0.0000 -0.3380 0.3022 0.4179 15. (0.00175) RY*( 2) C 1 s( 1.72%)p56.34( 96.74%)d 0.90( 1.55%) 0.0000 -0.0251 -0.0518 0.1177 0.0000 -0.0000 0.0460 0.0251 -0.0158 0.9820 0.0000 -0.0000 -0.1129 0.0382 0.0358 16. (0.00174) RY*( 3) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 -0.0000 -0.0222 0.0204 -0.0000 0.0000 -0.0000 -0.0000 0.7825 -0.6219 -0.0000 0.0000 0.0000 17. (0.00029) RY*( 4) C 1 s( 19.02%)p 1.10( 20.89%)d 3.16( 60.09%) -0.0000 0.0040 0.4193 0.1198 0.0000 -0.0000 -0.0218 0.4501 0.0192 0.0740 0.0000 -0.0000 0.3776 -0.2613 -0.6245 18. (0.00017) RY*( 5) C 1 s( 0.00%)p 1.00( 93.06%)d 0.07( 6.94%) 0.0000 0.0000 0.0000 0.0000 -0.0013 0.9647 0.0000 0.0000 -0.0000 0.0000 -0.1788 -0.1934 0.0000 0.0000 0.0000 19. (0.00000) RY*( 6) C 1 s( 96.99%)p 0.02( 1.77%)d 0.01( 1.25%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 6.95%)d13.39( 93.05%) 21. (0.00001) RY*( 8) C 1 s( 0.17%)p 5.79( 0.96%)d99.99( 98.88%) 22. (0.00001) RY*( 9) C 1 s( 0.19%)p 2.95( 0.57%)d99.99( 99.23%) 23. (0.00001) RY*(10) C 1 s( 62.15%)p 0.60( 37.23%)d 0.01( 0.62%) 24. (0.00288) RY*( 1) O 2 s( 0.00%)p 1.00( 96.86%)d 0.03( 3.14%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1772 0.0000 0.0000 0.0000 25. (0.00214) RY*( 2) O 2 s( 32.19%)p 1.76( 56.63%)d 0.35( 11.18%) 0.0000 0.0099 0.5649 -0.0509 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 -0.7524 -0.0000 -0.0000 0.0000 0.2431 0.2297 26. (0.00030) RY*( 3) O 2 s( 0.00%)p 1.00( 68.32%)d 0.46( 31.68%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0040 0.8265 -0.0000 0.0000 0.0000 0.0000 0.5629 -0.0000 0.0000 27. (0.00021) RY*( 4) O 2 s( 65.62%)p 0.52( 33.88%)d 0.01( 0.50%) -0.0000 -0.0010 0.8071 0.0688 0.0000 0.0000 -0.0000 -0.0000 -0.0054 0.5820 0.0000 0.0000 0.0000 -0.0700 0.0105 28. (0.00013) RY*( 5) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00006) RY*( 6) O 2 s( 0.00%)p 1.00( 31.77%)d 2.15( 68.23%) 30. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.22%)d30.02( 96.78%) 31. (0.00000) RY*( 8) O 2 s( 99.34%)p 0.01( 0.62%)d 0.00( 0.04%) 32. (0.00001) RY*( 9) O 2 s( 0.86%)p 6.91( 5.92%)d99.99( 93.22%) 33. (0.00000) RY*(10) O 2 s( 2.00%)p 1.55( 3.09%)d47.57( 94.92%) 34. (0.00266) RY*( 1) C 3 s( 19.67%)p 2.15( 42.31%)d 1.93( 38.02%) -0.0000 0.0065 0.4409 -0.0475 -0.0000 0.0000 0.0110 -0.6466 0.0469 -0.0519 -0.0000 -0.0000 0.3380 0.3022 0.4179 35. (0.00175) RY*( 2) C 3 s( 1.72%)p56.34( 96.74%)d 0.90( 1.55%) 0.0000 -0.0251 -0.0518 0.1177 -0.0000 0.0000 -0.0460 -0.0251 -0.0158 0.9820 0.0000 0.0000 0.1129 0.0382 0.0358 36. (0.00174) RY*( 3) C 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 -0.0000 0.0222 -0.0204 0.0000 -0.0000 -0.0000 -0.0000 0.7825 0.6219 0.0000 0.0000 0.0000 37. (0.00029) RY*( 4) C 3 s( 19.02%)p 1.10( 20.89%)d 3.16( 60.09%) -0.0000 0.0040 0.4193 0.1198 -0.0000 0.0000 0.0218 -0.4501 0.0192 0.0740 0.0000 0.0000 -0.3776 -0.2613 -0.6245 38. (0.00017) RY*( 5) C 3 s( 0.00%)p 1.00( 93.06%)d 0.07( 6.94%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.9647 0.0000 0.0000 0.0000 -0.0000 0.1788 -0.1934 0.0000 -0.0000 -0.0000 39. (0.00000) RY*( 6) C 3 s( 96.99%)p 0.02( 1.77%)d 0.01( 1.25%) 40. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 6.95%)d13.39( 93.05%) 41. (0.00001) RY*( 8) C 3 s( 0.17%)p 5.79( 0.96%)d99.99( 98.88%) 42. (0.00001) RY*( 9) C 3 s( 0.19%)p 2.95( 0.57%)d99.99( 99.23%) 43. (0.00001) RY*(10) C 3 s( 62.15%)p 0.60( 37.23%)d 0.01( 0.62%) 44. (0.00064) RY*( 1) H 4 s(100.00%) -0.0012 1.0000 45. (0.00218) RY*( 1) H 5 s(100.00%) -0.0058 1.0000 46. (0.00218) RY*( 1) H 6 s(100.00%) -0.0058 1.0000 47. (0.00064) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 48. (0.00218) RY*( 1) H 8 s(100.00%) -0.0058 1.0000 49. (0.00218) RY*( 1) H 9 s(100.00%) -0.0058 1.0000 50. (0.00667) BD*( 1) C 1 - O 2 ( 66.91%) 0.8180* C 1 s( 22.08%)p 3.52( 77.67%)d 0.01( 0.25%) 0.0002 0.4684 -0.0378 -0.0016 0.0000 -0.0000 -0.7473 -0.0242 0.4639 0.0502 0.0000 -0.0000 -0.0383 -0.0315 -0.0038 ( 33.09%) -0.5752* O 2 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) -0.0001 0.5256 -0.0097 -0.0011 0.0000 0.0000 0.7066 0.0180 -0.4724 0.0086 0.0000 0.0000 -0.0213 -0.0105 0.0146 51. (0.00906) BD*( 1) C 1 - H 7 ( 38.92%) 0.6238* C 1 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.07%) 0.0001 -0.5091 0.0036 0.0003 0.0000 -0.0000 -0.6606 0.0153 -0.5509 0.0057 0.0000 -0.0000 -0.0243 0.0118 -0.0026 ( 61.08%) -0.7816* H 7 s(100.00%) -1.0000 -0.0012 52. (0.02456) BD*( 1) C 1 - H 8 ( 39.92%) 0.6318* C 1 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) -0.0001 -0.5102 -0.0118 -0.0004 -0.7067 0.0031 -0.0149 -0.0152 0.4887 -0.0041 -0.0025 0.0222 -0.0008 -0.0160 -0.0010 ( 60.08%) -0.7751* H 8 s(100.00%) -1.0000 -0.0058 53. (0.02456) BD*( 1) C 1 - H 9 ( 39.92%) 0.6318* C 1 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0001 0.5102 0.0118 0.0004 -0.7067 0.0031 0.0149 0.0152 -0.4887 0.0041 -0.0025 0.0222 0.0008 0.0160 0.0010 ( 60.08%) -0.7751* H 9 s(100.00%) 1.0000 0.0058 54. (0.00667) BD*( 1) O 2 - C 3 ( 33.09%) 0.5752* O 2 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) 0.0001 -0.5256 0.0097 0.0011 -0.0000 -0.0000 0.7066 0.0180 0.4724 -0.0086 -0.0000 -0.0000 -0.0213 0.0105 -0.0146 ( 66.91%) -0.8180* C 3 s( 22.08%)p 3.52( 77.67%)d 0.01( 0.25%) -0.0002 -0.4684 0.0378 0.0016 0.0000 -0.0000 -0.7473 -0.0242 -0.4639 -0.0502 -0.0000 -0.0000 -0.0383 0.0315 0.0038 55. (0.00906) BD*( 1) C 3 - H 4 ( 38.92%) 0.6238* C 3 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.07%) 0.0001 -0.5091 0.0036 0.0003 -0.0000 0.0000 0.6606 -0.0153 -0.5509 0.0057 0.0000 0.0000 0.0243 0.0118 -0.0026 ( 61.08%) -0.7816* H 4 s(100.00%) -1.0000 -0.0012 56. (0.02456) BD*( 1) C 3 - H 5 ( 39.92%) 0.6318* C 3 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0001 0.5102 0.0118 0.0004 -0.7067 0.0031 -0.0149 -0.0152 -0.4887 0.0041 0.0025 0.0222 -0.0008 0.0160 0.0010 ( 60.08%) -0.7751* H 5 s(100.00%) 1.0000 0.0058 57. (0.02456) BD*( 1) C 3 - H 6 ( 39.92%) 0.6318* C 3 s( 26.05%)p 2.84( 73.88%)d 0.00( 0.08%) -0.0001 -0.5102 -0.0118 -0.0004 -0.7067 0.0031 0.0149 0.0152 0.4887 -0.0041 0.0025 0.0222 0.0008 -0.0160 -0.0010 ( 60.08%) -0.7751* H 6 s(100.00%) -1.0000 -0.0058 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 - O 2 56.2 270.0 -- -- -- 122.6 90.0 1.2 2. BD ( 1) C 1 - H 7 51.1 90.0 49.8 90.0 1.3 -- -- -- 3. BD ( 1) C 1 - H 8 125.8 3.9 124.5 2.5 1.7 -- -- -- 4. BD ( 1) C 1 - H 9 125.8 176.1 124.5 177.5 1.7 -- -- -- 5. BD ( 1) O 2 - C 3 123.8 270.0 122.6 270.0 1.2 -- -- -- 6. BD ( 1) C 3 - H 4 51.1 270.0 49.8 270.0 1.3 -- -- -- 7. BD ( 1) C 3 - H 5 125.8 183.9 124.5 182.5 1.7 -- -- -- 8. BD ( 1) C 3 - H 6 125.8 356.1 124.5 357.5 1.7 -- -- -- 12. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2) O 2 -- -- 90.0 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 - O 2 / 35. RY*( 2) C 3 1.62 1.47 0.044 1. BD ( 1) C 1 - O 2 / 55. BD*( 1) C 3 - H 4 1.44 1.26 0.038 2. BD ( 1) C 1 - H 7 / 25. RY*( 2) O 2 0.76 1.63 0.032 2. BD ( 1) C 1 - H 7 / 54. BD*( 1) O 2 - C 3 3.18 0.83 0.046 3. BD ( 1) C 1 - H 8 / 24. RY*( 1) O 2 0.65 1.59 0.029 4. BD ( 1) C 1 - H 9 / 24. RY*( 1) O 2 0.65 1.59 0.029 5. BD ( 1) O 2 - C 3 / 15. RY*( 2) C 1 1.62 1.47 0.044 5. BD ( 1) O 2 - C 3 / 51. BD*( 1) C 1 - H 7 1.44 1.26 0.038 6. BD ( 1) C 3 - H 4 / 25. RY*( 2) O 2 0.76 1.63 0.032 6. BD ( 1) C 3 - H 4 / 50. BD*( 1) C 1 - O 2 3.18 0.83 0.046 7. BD ( 1) C 3 - H 5 / 24. RY*( 1) O 2 0.65 1.59 0.029 8. BD ( 1) C 3 - H 6 / 24. RY*( 1) O 2 0.65 1.59 0.029 9. CR ( 1) C 1 / 50. BD*( 1) C 1 - O 2 0.82 10.44 0.083 9. CR ( 1) C 1 / 54. BD*( 1) O 2 - C 3 0.86 10.44 0.085 10. CR ( 1) O 2 / 14. RY*( 1) C 1 0.71 20.25 0.107 10. CR ( 1) O 2 / 15. RY*( 2) C 1 0.63 19.63 0.099 10. CR ( 1) O 2 / 34. RY*( 1) C 3 0.71 20.25 0.107 10. CR ( 1) O 2 / 35. RY*( 2) C 3 0.63 19.63 0.099 11. CR ( 1) C 3 / 50. BD*( 1) C 1 - O 2 0.86 10.44 0.085 11. CR ( 1) C 3 / 54. BD*( 1) O 2 - C 3 0.82 10.44 0.083 12. LP ( 1) O 2 / 14. RY*( 1) C 1 2.17 1.85 0.057 12. LP ( 1) O 2 / 34. RY*( 1) C 3 2.17 1.85 0.057 12. LP ( 1) O 2 / 51. BD*( 1) C 1 - H 7 1.54 1.02 0.036 12. LP ( 1) O 2 / 52. BD*( 1) C 1 - H 8 1.29 0.99 0.032 12. LP ( 1) O 2 / 53. BD*( 1) C 1 - H 9 1.29 0.99 0.032 12. LP ( 1) O 2 / 55. BD*( 1) C 3 - H 4 1.54 1.02 0.036 12. LP ( 1) O 2 / 56. BD*( 1) C 3 - H 5 1.29 0.99 0.032 12. LP ( 1) O 2 / 57. BD*( 1) C 3 - H 6 1.29 0.99 0.032 13. LP ( 2) O 2 / 16. RY*( 3) C 1 1.70 2.28 0.057 13. LP ( 2) O 2 / 36. RY*( 3) C 3 1.70 2.28 0.057 13. LP ( 2) O 2 / 52. BD*( 1) C 1 - H 8 6.42 0.71 0.061 13. LP ( 2) O 2 / 53. BD*( 1) C 1 - H 9 6.42 0.71 0.061 13. LP ( 2) O 2 / 56. BD*( 1) C 3 - H 5 6.42 0.71 0.061 13. LP ( 2) O 2 / 57. BD*( 1) C 3 - H 6 6.42 0.71 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - O 2 1.99353 -0.79271 35(v),55(v) 2. BD ( 1) C 1 - H 7 1.99169 -0.50978 54(v),25(v) 3. BD ( 1) C 1 - H 8 1.99711 -0.51015 24(v) 4. BD ( 1) C 1 - H 9 1.99711 -0.51015 24(v) 5. BD ( 1) O 2 - C 3 1.99353 -0.79271 15(v),51(v) 6. BD ( 1) C 3 - H 4 1.99169 -0.50978 50(v),25(v) 7. BD ( 1) C 3 - H 5 1.99711 -0.51015 24(v) 8. BD ( 1) C 3 - H 6 1.99711 -0.51015 24(v) 9. CR ( 1) C 1 1.99946 -10.11455 54(v),50(g) 10. CR ( 1) O 2 1.99981 -18.94686 14(v),34(v),15(v),35(v) 11. CR ( 1) C 3 1.99946 -10.11455 50(v),54(g) 12. LP ( 1) O 2 1.96679 -0.55121 14(v),34(v),51(v),55(v) 52(v),53(v),56(v),57(v) 13. LP ( 2) O 2 1.91684 -0.27631 52(v),53(v),56(v),57(v) 16(v),36(v) 14. RY*( 1) C 1 0.00266 1.29971 15. RY*( 2) C 1 0.00175 0.68030 16. RY*( 3) C 1 0.00174 2.00838 17. RY*( 4) C 1 0.00029 1.58252 18. RY*( 5) C 1 0.00017 0.64510 19. RY*( 6) C 1 0.00000 4.09150 20. RY*( 7) C 1 0.00000 1.91122 21. RY*( 8) C 1 0.00001 2.06327 22. RY*( 9) C 1 0.00001 2.15430 23. RY*( 10) C 1 0.00001 0.93710 24. RY*( 1) O 2 0.00288 1.08448 25. RY*( 2) O 2 0.00214 1.11669 26. RY*( 3) O 2 0.00030 1.84827 27. RY*( 4) O 2 0.00021 1.56095 28. RY*( 5) O 2 0.00013 2.01153 29. RY*( 6) O 2 0.00006 2.07964 30. RY*( 7) O 2 0.00000 1.92414 31. RY*( 8) O 2 0.00000 3.80680 32. RY*( 9) O 2 0.00001 2.30353 33. RY*( 10) O 2 0.00000 1.97785 34. RY*( 1) C 3 0.00266 1.29971 35. RY*( 2) C 3 0.00175 0.68030 36. RY*( 3) C 3 0.00174 2.00838 37. RY*( 4) C 3 0.00029 1.58252 38. RY*( 5) C 3 0.00017 0.64510 39. RY*( 6) C 3 0.00000 4.09150 40. RY*( 7) C 3 0.00000 1.91122 41. RY*( 8) C 3 0.00001 2.06327 42. RY*( 9) C 3 0.00001 2.15430 43. RY*( 10) C 3 0.00001 0.93710 44. RY*( 1) H 4 0.00064 0.61225 45. RY*( 1) H 5 0.00218 0.64363 46. RY*( 1) H 6 0.00218 0.64363 47. RY*( 1) H 7 0.00064 0.61225 48. RY*( 1) H 8 0.00218 0.64363 49. RY*( 1) H 9 0.00218 0.64363 50. BD*( 1) C 1 - O 2 0.00667 0.32316 51. BD*( 1) C 1 - H 7 0.00906 0.46584 52. BD*( 1) C 1 - H 8 0.02456 0.43499 53. BD*( 1) C 1 - H 9 0.02456 0.43499 54. BD*( 1) O 2 - C 3 0.00667 0.32316 55. BD*( 1) C 3 - H 4 0.00906 0.46584 56. BD*( 1) C 3 - H 5 0.02456 0.43499 57. BD*( 1) C 3 - H 6 0.02456 0.43499 ------------------------------- Total Lewis 25.84126 ( 99.3895%) Valence non-Lewis 0.12972 ( 0.4989%) Rydberg non-Lewis 0.02902 ( 0.1116%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2H6O1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ dimethyl ether C2H6O\\0,1\C\O,1,1.40977188\C,2,1.40977188,1,112.308215 5\H,3,1.093364104,2,107.2667836,1,180.,0\H,3,1.102902936,2,111.8135976 ,1,-60.69724669,0\H,3,1.102902936,2,111.8135976,1,60.69724669,0\H,1,1. 093364104,2,107.2667836,3,180.,0\H,1,1.102902936,2,111.8135976,3,-60.6 9724669,0\H,1,1.102902936,2,111.8135976,3,60.69724669,0\\Version=ES64L -G16RevC.01\State=1-A1\HF=-155.0250515\RMSD=5.325e-09\Dipole=0.4162319 ,0.,-0.279126\Quadrupole=-0.2700145,-0.5499053,0.8199198,0.,1.3282248, 0.\PG=C02V [C2(O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:17:08 2020.