Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402178/Gau-31765.inp" -scrdir="/scratch/webmo-13362/402178/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31766. 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 16-Aug-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- C2H3OCl acetyl chloride ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 Cl 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.50346 B2 1.18704 B3 1.83577 B4 1.09429 B5 1.09429 B6 1.0922 A1 128.13917 A2 120.24473 A3 109.74141 A4 109.74141 A5 109.06974 D1 180. D2 121.00438 D3 -121.00438 D4 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503459 3 8 0 0.933625 0.000000 2.236545 4 17 0 -1.706667 0.000000 2.179731 5 1 0 -0.530542 -0.882817 -0.369623 6 1 0 -0.530542 0.882817 -0.369623 7 1 0 1.032261 0.000000 -0.356842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503459 0.000000 3 O 2.423590 1.187043 0.000000 4 Cl 2.768382 1.835771 2.640903 0.000000 5 H 1.094286 2.137586 3.116932 2.943100 0.000000 6 H 1.094286 2.137586 3.116932 2.943100 1.765634 7 H 1.092199 2.127506 2.595262 3.733085 1.794960 6 7 6 H 0.000000 7 H 1.794960 0.000000 Stoichiometry C2H3ClO Framework group CS[SG(C2HClO),X(H2)] Deg. of freedom 10 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 1.491528 0.732674 0.000000 2 6 0 0.000000 0.543643 0.000000 3 8 0 -0.844654 1.377688 0.000000 4 17 0 -0.456325 -1.234508 0.000000 5 1 0 1.924923 0.252815 0.882817 6 1 0 1.924923 0.252815 -0.882817 7 1 0 1.715752 1.801609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0666890 4.8043804 3.3193470 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 **** There are 51 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 51 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 147.6339191548 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 70 RedAO= T EigKep= 7.14D-03 NBF= 51 19 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 51 19 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4748926. 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) = -613.445904898 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54458 -19.19258 -10.34963 -10.22746 -9.46236 Alpha occ. eigenvalues -- -7.22522 -7.21742 -7.21621 -1.10129 -0.84779 Alpha occ. eigenvalues -- -0.76948 -0.56664 -0.49640 -0.48122 -0.47783 Alpha occ. eigenvalues -- -0.42498 -0.40607 -0.32365 -0.32067 -0.30022 Alpha virt. eigenvalues -- -0.04164 0.01453 0.09423 0.13323 0.14590 Alpha virt. eigenvalues -- 0.22172 0.26479 0.37442 0.42017 0.45263 Alpha virt. eigenvalues -- 0.45271 0.51425 0.52133 0.58266 0.64754 Alpha virt. eigenvalues -- 0.66076 0.68343 0.77851 0.82469 0.85192 Alpha virt. eigenvalues -- 0.86860 0.87223 0.87891 0.88892 0.91834 Alpha virt. eigenvalues -- 1.01493 1.01682 1.03442 1.10396 1.29764 Alpha virt. eigenvalues -- 1.37443 1.53433 1.56031 1.70283 1.78872 Alpha virt. eigenvalues -- 1.79189 1.81539 2.03136 2.03527 2.15069 Alpha virt. eigenvalues -- 2.27324 2.35526 2.50964 2.57469 2.82435 Alpha virt. eigenvalues -- 2.94746 3.89396 4.03145 4.25460 4.35705 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54458 -19.19258 -10.34963 -10.22746 -9.46236 1 1 C 1S -0.00001 0.00001 0.00091 0.99288 -0.00005 2 2S 0.00000 0.00006 -0.00017 0.05032 -0.00039 3 2PX 0.00001 -0.00003 0.00028 -0.00028 0.00007 4 2PY 0.00001 -0.00004 -0.00001 -0.00013 0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00014 -0.00089 0.00383 -0.01799 0.00138 7 3PX 0.00001 0.00029 -0.00187 0.00166 -0.00128 8 3PY 0.00007 0.00083 -0.00083 0.00031 -0.00172 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 0.00005 -0.00046 -0.00927 0.00009 11 4YY -0.00003 0.00002 -0.00014 -0.00918 -0.00006 12 4ZZ -0.00002 0.00000 -0.00006 -0.00919 -0.00003 13 4XY -0.00002 -0.00001 0.00003 0.00001 0.00015 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 0.00000 -0.00001 0.99295 -0.00115 -0.00008 17 2S 0.00004 0.00036 0.04857 -0.00028 0.00039 18 2PX -0.00002 0.00013 -0.00081 -0.00019 0.00020 19 2PY -0.00007 -0.00013 0.00016 -0.00012 0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00016 -0.00313 -0.00921 0.00454 0.00140 22 3PX 0.00004 0.00277 -0.00316 0.00322 -0.00208 23 3PY -0.00017 -0.00264 0.00307 0.00086 0.00053 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00058 -0.00868 -0.00054 -0.00032 26 4YY -0.00001 -0.00057 -0.00897 -0.00011 -0.00086 27 4ZZ -0.00001 -0.00004 -0.00946 -0.00015 -0.00005 28 4XY 0.00000 0.00062 -0.00076 -0.00004 -0.00028 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 -0.00001 0.99272 -0.00017 -0.00003 0.00002 32 2S -0.00004 0.02560 0.00050 -0.00015 0.00008 33 2PX -0.00001 0.00092 0.00001 0.00000 0.00009 34 2PY 0.00001 -0.00091 0.00001 0.00002 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00023 0.01494 -0.00382 0.00055 -0.00145 37 3PX 0.00009 0.00137 -0.00145 -0.00023 -0.00035 38 3PY 0.00000 -0.00139 0.00156 -0.00048 -0.00005 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00789 0.00017 -0.00010 0.00009 41 4YY -0.00005 -0.00789 0.00000 0.00006 0.00017 42 4ZZ -0.00004 -0.00828 0.00045 -0.00019 -0.00005 43 4XY -0.00001 -0.00042 0.00027 -0.00005 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 Cl 1S 0.99600 0.00000 -0.00001 0.00000 -0.28465 47 2S 0.01517 0.00001 -0.00003 -0.00006 1.02220 48 2PX 0.00001 0.00002 -0.00002 0.00001 0.00132 49 2PY 0.00004 0.00000 0.00002 0.00001 0.00402 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.02103 0.00002 0.00004 -0.00010 0.07436 52 3PX -0.00002 -0.00009 0.00013 -0.00010 0.00043 53 3PY -0.00004 -0.00001 0.00005 -0.00007 0.00101 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4S 0.00154 -0.00039 0.00254 0.00075 -0.01331 56 4PX 0.00000 -0.00030 0.00067 0.00010 -0.00046 57 4PY 0.00000 -0.00017 0.00147 0.00049 -0.00167 58 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 5XX 0.00756 -0.00004 -0.00011 -0.00007 -0.01663 60 5YY 0.00755 0.00001 -0.00026 -0.00005 -0.01620 61 5ZZ 0.00756 0.00003 -0.00012 -0.00016 -0.01658 62 5XY -0.00001 -0.00010 0.00013 -0.00002 0.00023 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S 0.00001 0.00004 -0.00016 0.00000 -0.00030 66 2S -0.00006 0.00015 0.00012 0.00270 0.00028 67 6 H 1S 0.00001 0.00004 -0.00016 0.00000 -0.00030 68 2S -0.00006 0.00015 0.00012 0.00270 0.00028 69 7 H 1S -0.00001 0.00000 -0.00007 -0.00002 0.00013 70 2S -0.00004 -0.00032 0.00016 0.00264 0.00083 6 7 8 9 10 O O O O O Eigenvalues -- -7.22522 -7.21742 -7.21621 -1.10129 -0.84779 1 1 C 1S -0.00004 0.00000 -0.00009 -0.01546 -0.06078 2 2S -0.00034 0.00000 -0.00053 0.02840 0.11511 3 2PX 0.00002 0.00000 0.00000 -0.02438 -0.03320 4 2PY 0.00006 0.00000 0.00014 0.00242 -0.02331 5 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 6 3S 0.00046 0.00000 0.00343 0.00109 0.09169 7 3PX -0.00032 0.00000 -0.00220 0.00198 -0.00171 8 3PY -0.00241 0.00000 -0.00189 0.01430 -0.00305 9 3PZ 0.00000 -0.00073 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5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00042 0.00014 -0.00021 0.00000 0.00000 66 2S 0.00006 0.00125 0.00047 0.00002 -0.00002 67 6 H 1S -0.00042 0.00014 -0.00021 0.00000 0.00000 68 2S 0.00006 0.00125 0.00047 0.00002 -0.00002 69 7 H 1S 0.00013 0.00011 0.00000 0.00000 0.00000 70 2S 0.00222 0.00192 0.00000 0.00000 0.00001 61 62 63 64 65 61 5ZZ 0.00140 62 5XY 0.00000 0.00165 63 5XZ 0.00000 0.00000 0.00013 64 5YZ 0.00000 0.00000 0.00000 0.00116 65 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.20803 66 2S 0.00001 -0.00001 0.00001 0.00000 0.09180 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00030 68 2S 0.00001 -0.00001 0.00001 0.00000 -0.00493 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00507 66 67 68 69 70 66 2S 0.10566 67 6 H 1S -0.00493 0.20803 68 2S -0.01236 0.09180 0.10566 69 7 H 1S -0.00520 -0.00039 -0.00520 0.20937 70 2S -0.01098 -0.00507 -0.01098 0.09280 0.11417 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.68156 3 2PX 0.67050 4 2PY 0.74675 5 2PZ 0.73420 6 3S 0.65078 7 3PX 0.26259 8 3PY 0.36586 9 3PZ 0.37518 10 4XX -0.00149 11 4YY 0.00784 12 4ZZ 0.00654 13 4XY 0.00417 14 4XZ 0.00490 15 4YZ 0.00587 16 2 C 1S 1.99218 17 2S 0.74070 18 2PX 0.76194 19 2PY 0.63250 20 2PZ 0.48630 21 3S 0.44484 22 3PX 0.12992 23 3PY 0.15823 24 3PZ 0.27957 25 4XX 0.01797 26 4YY 0.01807 27 4ZZ -0.02863 28 4XY 0.02465 29 4XZ 0.01180 30 4YZ 0.01187 31 3 O 1S 1.99257 32 2S 0.91940 33 2PX 1.04012 34 2PY 1.00628 35 2PZ 0.81801 36 3S 1.00655 37 3PX 0.51547 38 3PY 0.51118 39 3PZ 0.51783 40 4XX -0.00621 41 4YY -0.00525 42 4ZZ -0.00742 43 4XY 0.00848 44 4XZ 0.00608 45 4YZ 0.00575 46 4 Cl 1S 1.99865 47 2S 1.98792 48 2PX 1.99219 49 2PY 1.98912 50 2PZ 1.99205 51 3S 1.46998 52 3PX 1.30367 53 3PY 1.02642 54 3PZ 1.27125 55 4S 0.52821 56 4PX 0.61761 57 4PY 0.29418 58 4PZ 0.64027 59 5XX -0.02018 60 5YY 0.00967 61 5ZZ -0.01926 62 5XY 0.00463 63 5XZ 0.00025 64 5YZ 0.00275 65 5 H 1S 0.51630 66 2S 0.27841 67 6 H 1S 0.51630 68 2S 0.27841 69 7 H 1S 0.52025 70 2S 0.28309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281913 0.324105 -0.064885 -0.109278 0.359835 0.359835 2 C 0.324105 4.618086 0.578423 0.229923 -0.021574 -0.021574 3 O -0.064885 0.578423 7.885623 -0.074375 0.000956 0.000956 4 Cl -0.109278 0.229923 -0.074375 17.033182 0.002355 0.002355 5 H 0.359835 -0.021574 0.000956 0.002355 0.497293 -0.022517 6 H 0.359835 -0.021574 0.000956 0.002355 -0.022517 0.497293 7 H 0.355594 -0.025480 0.002138 0.005207 -0.021634 -0.021634 7 1 C 0.355594 2 C -0.025480 3 O 0.002138 4 Cl 0.005207 5 H -0.021634 6 H -0.021634 7 H 0.509147 Mulliken charges: 1 1 C -0.507120 2 C 0.318092 3 O -0.328836 4 Cl -0.089369 5 H 0.205286 6 H 0.205286 7 H 0.196662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100113 2 C 0.318092 3 O -0.328836 4 Cl -0.089369 Electronic spatial extent (au): = 367.2129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8469 Y= 0.4917 Z= 0.0000 Tot= 2.8890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1664 YY= -32.2347 ZZ= -29.1937 XY= 2.3201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0319 YY= -2.0365 ZZ= 1.0046 XY= 2.3201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2605 YYY= -1.6674 ZZZ= 0.0000 XYY= 1.9497 XXY= 0.4453 XXZ= 0.0000 XZZ= -0.0914 YZZ= 1.0583 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.6012 YYYY= -237.7728 ZZZZ= -34.7696 XXXY= -26.3620 XXXZ= 0.0000 YYYX= -18.5886 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.9560 XXZZ= -33.2249 YYZZ= -47.1595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.3977 N-N= 1.476339191548D+02 E-N=-1.746828699048D+03 KE= 6.106563940731D+02 Symmetry A' KE= 5.592342756654D+02 Symmetry A" KE= 5.142211840773D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.544577 136.906924 2 O -19.192584 29.027285 3 O -10.349632 15.886843 4 O -10.227463 15.880559 5 O -9.462356 21.546610 6 O -7.225219 20.535381 7 O -7.217417 20.553344 8 O -7.216214 20.552811 9 O -1.101289 2.715219 10 O -0.847792 2.663335 11 O -0.769483 1.745861 12 O -0.566637 2.117286 13 O -0.496399 1.652921 14 O -0.481221 1.206571 15 O -0.477827 2.030262 16 O -0.424983 1.507272 17 O -0.406069 1.605470 18 O -0.323650 2.345675 19 O -0.320671 2.301890 20 O -0.300220 2.546679 21 V -0.041644 2.027613 22 V 0.014533 2.472147 23 V 0.094230 1.019657 24 V 0.133225 1.019073 25 V 0.145901 1.012583 26 V 0.221724 1.728737 27 V 0.264790 1.581646 28 V 0.374421 2.121865 29 V 0.420172 2.602017 30 V 0.452626 2.580746 31 V 0.452713 2.633451 32 V 0.514248 1.966740 33 V 0.521329 2.259753 34 V 0.582659 1.853485 35 V 0.647540 2.154789 36 V 0.660763 2.580205 37 V 0.683429 3.249766 38 V 0.778511 2.491914 39 V 0.824688 2.647644 40 V 0.851917 2.324861 41 V 0.868605 2.700867 42 V 0.872226 2.603723 43 V 0.878906 2.729432 44 V 0.888924 2.646711 45 V 0.918338 2.666991 46 V 1.014933 2.524497 47 V 1.016816 3.105112 48 V 1.034416 3.097318 49 V 1.103959 2.896229 50 V 1.297639 2.392624 51 V 1.374432 2.614797 52 V 1.534330 2.795752 53 V 1.560311 2.934771 54 V 1.702832 2.966660 55 V 1.788716 3.465499 56 V 1.791885 2.963362 57 V 1.815386 3.048527 58 V 2.031355 3.301451 59 V 2.035268 3.508325 60 V 2.150688 3.721699 61 V 2.273240 3.654599 62 V 2.355263 3.966586 63 V 2.509639 4.548155 64 V 2.574688 3.865196 65 V 2.824354 4.500421 66 V 2.947461 5.140744 67 V 3.893964 10.449235 68 V 4.031454 10.922943 69 V 4.254597 13.460847 70 V 4.357052 11.236890 Total kinetic energy from orbitals= 6.106563940731D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402178/Gau-31766.EIn" output file "/scratch/webmo-13362/402178/Gau-31766.EOu" message file "/scratch/webmo-13362/402178/Gau-31766.EMs" fchk file "/scratch/webmo-13362/402178/Gau-31766.EFC" mat. el file "/scratch/webmo-13362/402178/Gau-31766.EUF" Writing Wrt12E file "/scratch/webmo-13362/402178/Gau-31766.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 2485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H3OCl acetyl chloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22743 2 C 1 s Val( 2s) 1.14744 -0.24668 3 C 1 s Ryd( 3s) 0.00042 1.23629 4 C 1 s Ryd( 4s) 0.00002 4.17579 5 C 1 px Val( 2p) 1.08881 -0.11939 6 C 1 px Ryd( 3p) 0.00093 0.49977 7 C 1 py Val( 2p) 1.27253 -0.13084 8 C 1 py Ryd( 3p) 0.00224 0.63246 9 C 1 pz Val( 2p) 1.26596 -0.13584 10 C 1 pz Ryd( 3p) 0.00031 0.58890 11 C 1 dxy Ryd( 3d) 0.00043 1.90075 12 C 1 dxz Ryd( 3d) 0.00042 1.89746 13 C 1 dyz Ryd( 3d) 0.00106 1.93893 14 C 1 dx2y2 Ryd( 3d) 0.00140 2.17361 15 C 1 dz2 Ryd( 3d) 0.00106 2.04666 16 C 2 s Cor( 1s) 2.00000 -10.34960 17 C 2 s Val( 2s) 0.90954 -0.21988 18 C 2 s Ryd( 3s) 0.00622 1.10625 19 C 2 s Ryd( 4s) 0.00017 3.74345 20 C 2 px Val( 2p) 0.89657 -0.03408 21 C 2 px Ryd( 3p) 0.01481 0.66019 22 C 2 py Val( 2p) 0.81777 -0.08552 23 C 2 py Ryd( 3p) 0.01251 0.72523 24 C 2 pz Val( 2p) 0.76331 -0.17023 25 C 2 pz Ryd( 3p) 0.00240 0.54933 26 C 2 dxy Ryd( 3d) 0.00198 2.25885 27 C 2 dxz Ryd( 3d) 0.00126 1.96730 28 C 2 dyz Ryd( 3d) 0.00160 1.87985 29 C 2 dx2y2 Ryd( 3d) 0.00456 2.34633 30 C 2 dz2 Ryd( 3d) 0.00075 2.06116 31 O 3 s Cor( 1s) 2.00000 -19.19247 32 O 3 s Val( 2s) 1.69148 -0.70581 33 O 3 s Ryd( 3s) 0.00111 1.73582 34 O 3 s Ryd( 4s) 0.00002 3.50765 35 O 3 px Val( 2p) 1.71598 -0.31822 36 O 3 px Ryd( 3p) 0.00139 1.13854 37 O 3 py Val( 2p) 1.67942 -0.31675 38 O 3 py Ryd( 3p) 0.00182 1.13089 39 O 3 pz Val( 2p) 1.36265 -0.28324 40 O 3 pz Ryd( 3p) 0.00065 0.97089 41 O 3 dxy Ryd( 3d) 0.00545 2.37235 42 O 3 dxz Ryd( 3d) 0.00243 1.85974 43 O 3 dyz Ryd( 3d) 0.00222 1.86205 44 O 3 dx2y2 Ryd( 3d) 0.00439 2.04751 45 O 3 dz2 Ryd( 3d) 0.00165 1.97913 46 Cl 4 s Cor( 1s) 2.00000 -101.45125 47 Cl 4 s Cor( 2s) 2.00000 -9.55539 48 Cl 4 s Val( 3s) 1.89038 -0.73960 49 Cl 4 s Ryd( 4s) 0.00181 0.56805 50 Cl 4 s Ryd( 5s) 0.00001 4.22681 51 Cl 4 px Cor( 2p) 2.00000 -7.21680 52 Cl 4 px Val( 3p) 1.93579 -0.31331 53 Cl 4 px Ryd( 4p) 0.00092 0.50294 54 Cl 4 py Cor( 2p) 1.99999 -7.22457 55 Cl 4 py Val( 3p) 1.38568 -0.27930 56 Cl 4 py Ryd( 4p) 0.00281 0.46043 57 Cl 4 pz Cor( 2p) 2.00000 -7.21739 58 Cl 4 pz Val( 3p) 1.90271 -0.31668 59 Cl 4 pz Ryd( 4p) 0.00058 0.48024 60 Cl 4 dxy Ryd( 3d) 0.00171 1.06114 61 Cl 4 dxz Ryd( 3d) 0.00013 0.87181 62 Cl 4 dyz Ryd( 3d) 0.00116 0.91576 63 Cl 4 dx2y2 Ryd( 3d) 0.00338 1.09672 64 Cl 4 dz2 Ryd( 3d) 0.00125 0.94220 65 H 5 s Val( 1s) 0.72433 0.06959 66 H 5 s Ryd( 2s) 0.00071 0.62099 67 H 6 s Val( 1s) 0.72433 0.06959 68 H 6 s Ryd( 2s) 0.00071 0.62099 69 H 7 s Val( 1s) 0.73319 0.07835 70 H 7 s Ryd( 2s) 0.00131 0.61926 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78302 1.99999 4.77475 0.00828 6.78302 C 2 0.56656 2.00000 3.38719 0.04625 5.43344 O 3 -0.47065 2.00000 6.44953 0.02113 8.47065 Cl 4 -0.12830 9.99998 7.11456 0.01376 17.12830 H 5 0.27496 0.00000 0.72433 0.00071 0.72504 H 6 0.27496 0.00000 0.72433 0.00071 0.72504 H 7 0.26550 0.00000 0.73319 0.00131 0.73450 ==================================================================== * Total * 0.00000 15.99997 23.90789 0.09214 40.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 23.90789 ( 99.6162% of 24) Natural Minimal Basis 39.90786 ( 99.7696% of 40) Natural Rydberg Basis 0.09214 ( 0.2304% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.63) C 2 [core]2s( 0.91)2p( 2.48)3s( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.69)2p( 4.76)3d( 0.02) Cl 4 [core]3s( 1.89)3p( 5.22)3d( 0.01) H 5 1s( 0.72) H 6 1s( 0.72) H 7 1s( 0.73) 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 38.64859 1.35141 8 6 0 6 2 3 2 2 1.87 38.64859 1.35141 8 6 0 6 2 3 3 2 1.81 38.64859 1.35141 8 6 0 6 2 3 4 2 1.77 39.51615 0.48385 8 7 0 5 0 2 5 2 1.41 39.51615 0.48385 8 7 0 5 0 2 6 2 1.77 39.51615 0.48385 8 7 0 5 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 23.51618 ( 97.984% of 24) ================== ============================= Total Lewis 39.51615 ( 98.790% of 40) ----------------------------------------------------- Valence non-Lewis 0.43069 ( 1.077% of 40) Rydberg non-Lewis 0.05316 ( 0.133% of 40) ================== ============================= Total non-Lewis 0.48385 ( 1.210% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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. (2.00000) CR ( 1)Cl 4 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 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 2)Cl 4 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 6. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 9. (1.97479) LP ( 1) O 3 s( 54.57%)p 0.83( 45.36%)d 0.00( 0.07%) 0.0000 0.7386 0.0115 -0.0005 -0.5295 -0.0018 0.4162 0.0012 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0043 0.0146 10. (1.77663) LP ( 2) O 3 s( 0.57%)p99.99( 99.19%)d 0.43( 0.24%) 0.0000 0.0755 0.0021 0.0011 0.6782 0.0053 0.7292 0.0081 0.0000 0.0000 0.0019 0.0000 0.0000 0.0493 -0.0004 11. (1.99453) LP ( 1)Cl 4 s( 85.92%)p 0.16( 14.07%)d 0.00( 0.01%) 0.0000 0.0000 0.9269 0.0073 0.0003 0.0000 -0.1273 0.0019 0.0000 -0.3527 0.0080 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0054 0.0041 12. (1.97400) LP ( 2)Cl 4 s( 0.12%)p99.99( 99.86%)d 0.18( 0.02%) 0.0000 0.0000 0.0340 0.0052 -0.0002 0.0000 0.9651 0.0111 0.0000 -0.2590 -0.0001 0.0000 0.0000 0.0000 0.0112 0.0000 0.0000 0.0090 -0.0010 13. (1.90380) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0130 0.0000 0.0071 0.0188 0.0000 0.0000 14. (1.99133) BD ( 1) C 1- C 2 ( 49.98%) 0.7070* C 1 s( 25.70%)p 2.89( 74.22%)d 0.00( 0.08%) 0.0000 0.5068 -0.0115 -0.0026 -0.8531 -0.0139 -0.1195 -0.0059 0.0000 0.0000 0.0073 0.0000 0.0000 0.0237 -0.0127 ( 50.02%) 0.7072* C 2 s( 43.21%)p 1.31( 56.74%)d 0.00( 0.06%) 0.0000 0.6572 0.0108 -0.0019 0.7464 0.0035 0.1013 0.0052 0.0000 0.0000 0.0031 0.0000 0.0000 0.0225 -0.0086 15. (1.97096) BD ( 1) C 1- H 5 ( 63.41%) 0.7963* C 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 0.4939 0.0022 0.0009 0.3446 0.0109 -0.3699 0.0077 0.7067 -0.0051 -0.0074 0.0108 -0.0204 -0.0020 0.0150 ( 36.59%) 0.6049* H 5 s(100.00%) 1.0000 0.0006 16. (1.97096) BD ( 1) C 1- H 6 ( 63.41%) 0.7963* C 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 0.4939 0.0022 0.0009 0.3446 0.0109 -0.3699 0.0077 -0.7067 0.0051 -0.0074 -0.0108 0.0204 -0.0020 0.0150 ( 36.59%) 0.6049* H 6 s(100.00%) 1.0000 0.0006 17. (1.98107) BD ( 1) C 1- H 7 ( 63.26%) 0.7953* C 1 s( 25.51%)p 2.92( 74.41%)d 0.00( 0.08%) 0.0000 0.5051 0.0022 0.0007 0.1815 0.0116 0.8432 -0.0075 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0227 -0.0157 ( 36.74%) 0.6062* H 7 s(100.00%) 1.0000 0.0020 18. (1.99798) BD ( 1) C 2- O 3 ( 32.89%) 0.5735* C 2 s( 34.01%)p 1.94( 65.83%)d 0.00( 0.16%) 0.0000 0.5803 -0.0574 0.0057 -0.5859 -0.0591 0.5561 0.0492 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0043 -0.0157 ( 67.11%) 0.8192* O 3 s( 44.85%)p 1.22( 54.74%)d 0.01( 0.41%) 0.0000 0.6694 -0.0197 0.0007 0.5060 -0.0057 -0.5397 0.0079 0.0000 0.0000 -0.0569 0.0000 0.0000 -0.0011 -0.0300 19. (1.99230) BD ( 2) C 2- O 3 ( 33.73%) 0.5808* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0125 0.0000 -0.0358 0.0342 0.0000 0.0000 ( 66.27%) 0.8141* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0111 0.0000 0.0420 -0.0406 0.0000 0.0000 20. (1.98783) BD ( 1) C 2-Cl 4 ( 41.25%) 0.6423* C 2 s( 22.82%)p 3.37( 76.95%)d 0.01( 0.23%) 0.0000 0.4765 0.0342 -0.0005 -0.3080 -0.0154 -0.8209 0.0232 0.0000 0.0000 0.0205 0.0000 0.0000 -0.0371 -0.0229 ( 58.75%) 0.7665*Cl 4 s( 14.05%)p 6.09( 85.52%)d 0.03( 0.43%) 0.0000 0.0000 0.3731 -0.0352 -0.0007 0.0000 0.2275 -0.0072 0.0000 0.8953 -0.0429 0.0000 0.0000 0.0000 0.0287 0.0000 0.0000 -0.0504 -0.0313 ---------------- non-Lewis ---------------------------------------------------- 21. (0.04923) BD*( 1) C 1- C 2 ( 50.02%) 0.7072* C 1 s( 25.70%)p 2.89( 74.22%)d 0.00( 0.08%) 0.0000 -0.5068 0.0115 0.0026 0.8531 0.0139 0.1195 0.0059 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0237 0.0127 ( 49.98%) -0.7070* C 2 s( 43.21%)p 1.31( 56.74%)d 0.00( 0.06%) 0.0000 -0.6572 -0.0108 0.0019 -0.7464 -0.0035 -0.1013 -0.0052 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0225 0.0086 22. (0.00507) BD*( 1) C 1- H 5 ( 36.59%) 0.6049* C 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 -0.4939 -0.0022 -0.0009 -0.3446 -0.0109 0.3699 -0.0077 -0.7067 0.0051 0.0074 -0.0108 0.0204 0.0020 -0.0150 ( 63.41%) -0.7963* H 5 s(100.00%) -1.0000 -0.0006 23. (0.00507) BD*( 1) C 1- H 6 ( 36.59%) 0.6049* C 1 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 -0.4939 -0.0022 -0.0009 -0.3446 -0.0109 0.3699 -0.0077 0.7067 -0.0051 0.0074 0.0108 -0.0204 0.0020 -0.0150 ( 63.41%) -0.7963* H 6 s(100.00%) -1.0000 -0.0006 24. (0.00836) BD*( 1) C 1- H 7 ( 36.74%) 0.6062* C 1 s( 25.51%)p 2.92( 74.41%)d 0.00( 0.08%) 0.0000 -0.5051 -0.0022 -0.0007 -0.1815 -0.0116 -0.8432 0.0075 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0227 0.0157 ( 63.26%) -0.7953* H 7 s(100.00%) -1.0000 -0.0020 25. (0.02148) BD*( 1) C 2- O 3 ( 67.11%) 0.8192* C 2 s( 34.01%)p 1.94( 65.83%)d 0.00( 0.16%) 0.0000 0.5803 -0.0574 0.0057 -0.5859 -0.0591 0.5561 0.0492 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0043 -0.0157 ( 32.89%) -0.5735* O 3 s( 44.85%)p 1.22( 54.74%)d 0.01( 0.41%) 0.0000 0.6694 -0.0197 0.0007 0.5060 -0.0057 -0.5397 0.0079 0.0000 0.0000 -0.0569 0.0000 0.0000 -0.0011 -0.0300 26. (0.13927) BD*( 2) C 2- O 3 ( 66.27%) 0.8141* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0125 0.0000 -0.0358 0.0342 0.0000 0.0000 ( 33.73%) -0.5808* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0111 0.0000 0.0420 -0.0406 0.0000 0.0000 27. (0.20220) BD*( 1) C 2-Cl 4 ( 58.75%) 0.7665* C 2 s( 22.82%)p 3.37( 76.95%)d 0.01( 0.23%) 0.0000 0.4765 0.0342 -0.0005 -0.3080 -0.0154 -0.8209 0.0232 0.0000 0.0000 0.0205 0.0000 0.0000 -0.0371 -0.0229 ( 41.25%) -0.6423*Cl 4 s( 14.05%)p 6.09( 85.52%)d 0.03( 0.43%) 0.0000 0.0000 0.3731 -0.0352 -0.0007 0.0000 0.2275 -0.0072 0.0000 0.8953 -0.0429 0.0000 0.0000 0.0000 0.0287 0.0000 0.0000 -0.0504 -0.0313 28. (0.00212) RY ( 1) C 1 s( 3.32%)p28.68( 95.11%)d 0.47( 1.57%) 0.0000 -0.0002 0.1820 -0.0064 -0.0086 -0.0046 0.0134 0.9751 0.0000 0.0000 -0.0640 0.0000 0.0000 0.1076 -0.0080 29. (0.00059) RY ( 2) C 1 s( 35.29%)p 1.32( 46.63%)d 0.51( 18.09%) 0.0000 -0.0044 0.5928 -0.0378 -0.0140 0.6770 -0.0075 -0.0876 0.0000 0.0000 0.4190 0.0000 0.0000 0.0642 -0.0347 30. (0.00038) RY ( 3) C 1 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.7960 0.0000 -0.5949 0.1102 0.0000 0.0000 31. (0.00021) RY ( 4) C 1 s( 20.84%)p 0.35( 7.32%)d 3.45( 71.84%) 0.0000 0.0037 0.4411 -0.1177 0.0105 -0.1928 0.0206 -0.1883 0.0000 0.0000 -0.4512 0.0000 0.0000 0.6901 0.1965 32. (0.00009) RY ( 5) C 1 s( 5.79%)p 6.64( 38.45%)d 9.63( 55.76%) 33. (0.00002) RY ( 6) C 1 s( 0.00%)p 1.00( 25.24%)d 2.96( 74.76%) 34. (0.00002) RY ( 7) C 1 s( 44.52%)p 0.09( 3.83%)d 1.16( 51.65%) 35. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 11.48%)d 7.71( 88.52%) 36. (0.00000) RY ( 9) C 1 s( 85.39%)p 0.09( 7.29%)d 0.09( 7.32%) 37. (0.00000) RY (10) C 1 s( 4.85%)p 0.33( 1.60%)d19.31( 93.56%) 38. (0.02301) RY ( 1) C 2 s( 11.89%)p 7.32( 87.09%)d 0.09( 1.03%) 0.0000 0.0582 0.3390 0.0242 -0.0634 0.7180 0.0392 -0.5914 0.0000 0.0000 0.0606 0.0000 0.0000 0.0811 0.0038 39. (0.00606) RY ( 2) C 2 s( 9.22%)p 0.95( 8.73%)d 8.90( 82.06%) 0.0000 0.0000 0.3032 0.0154 0.0163 -0.2122 0.0505 -0.1985 0.0000 0.0000 0.0630 0.0000 0.0000 -0.8936 -0.1345 40. (0.00372) RY ( 3) C 2 s( 4.95%)p16.79( 83.19%)d 2.39( 11.85%) 0.0000 -0.0089 0.2224 0.0027 -0.0040 0.5116 0.0343 0.7543 0.0000 0.0000 0.2863 0.0000 0.0000 -0.1834 -0.0539 41. (0.00305) RY ( 4) C 2 s( 0.00%)p 1.00( 64.11%)d 0.56( 35.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8006 0.0000 0.0022 0.5991 0.0000 0.0000 42. (0.00127) RY ( 5) C 2 s( 0.00%)p 1.00( 15.31%)d 5.53( 84.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0499 0.3881 0.0000 0.7588 -0.5207 0.0000 0.0000 43. (0.00093) RY ( 6) C 2 s( 18.45%)p 0.21( 3.94%)d 4.21( 77.61%) 0.0000 -0.0116 0.4178 0.0991 0.0070 0.0333 -0.0103 0.1954 0.0000 0.0000 -0.8804 0.0000 0.0000 0.0303 -0.0050 44. (0.00013) RY ( 7) C 2 s( 95.93%)p 0.01( 1.21%)d 0.03( 2.86%) 0.0000 -0.0039 -0.2832 0.9376 0.0124 0.1075 -0.0146 -0.0116 0.0000 0.0000 -0.0292 0.0000 0.0000 -0.0839 -0.1439 45. (0.00008) RY ( 8) C 2 s( 53.54%)p 0.30( 15.85%)d 0.57( 30.62%) 46. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 20.82%)d 3.80( 79.18%) 47. (0.00000) RY (10) C 2 s( 5.98%)p 0.08( 0.48%)d15.64( 93.54%) 48. (0.00289) RY ( 1) O 3 s( 0.76%)p99.99( 99.12%)d 0.16( 0.12%) 0.0000 0.0020 0.0855 0.0180 0.0072 -0.6557 0.0039 -0.7491 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0298 -0.0015 49. (0.00060) RY ( 2) O 3 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.9924 0.0000 0.0581 0.1076 0.0000 0.0000 50. (0.00038) RY ( 3) O 3 s( 90.25%)p 0.05( 4.61%)d 0.06( 5.14%) 0.0000 0.0101 0.9479 0.0619 0.0213 0.2009 -0.0282 -0.0671 0.0000 0.0000 0.1199 0.0000 0.0000 0.0524 0.1852 51. (0.00011) RY ( 4) O 3 s( 8.99%)p 4.22( 37.97%)d 5.90( 53.03%) 0.0000 -0.0204 0.2489 -0.1659 -0.0353 -0.4391 0.0255 0.4302 0.0000 0.0000 -0.6966 0.0000 0.0000 0.1344 -0.1645 52. (0.00003) RY ( 5) O 3 s( 2.61%)p 0.11( 0.28%)d37.25( 97.11%) 53. (0.00001) RY ( 6) O 3 s( 41.92%)p 0.97( 40.76%)d 0.41( 17.31%) 54. (0.00001) RY ( 7) O 3 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 55. (0.00000) RY ( 8) O 3 s( 52.57%)p 0.33( 17.21%)d 0.57( 30.22%) 56. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 1.01%)d97.97( 98.99%) 57. (0.00000) RY (10) O 3 s( 2.91%)p 0.26( 0.76%)d33.09( 96.33%) 58. (0.00290) RY ( 1)Cl 4 s( 19.26%)p 2.72( 52.47%)d 1.47( 28.26%) 0.0000 0.0000 0.0175 0.4369 -0.0384 0.0000 0.0125 0.3173 0.0000 0.0783 0.6464 0.0000 0.0000 0.0000 -0.1284 0.0000 0.0000 0.4067 0.3174 59. (0.00098) RY ( 2)Cl 4 s( 0.16%)p99.99( 42.28%)d99.99( 57.56%) 0.0000 0.0000 0.0011 0.0404 0.0000 0.0000 -0.0032 -0.6188 0.0000 0.0041 0.1995 0.0000 0.0000 0.0000 0.6681 0.0000 0.0000 0.3579 -0.0325 60. (0.00076) RY ( 3)Cl 4 s( 0.00%)p 1.00( 34.51%)d 1.90( 65.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.5874 0.0000 0.1281 0.7991 0.0000 0.0000 61. (0.00004) RY ( 4)Cl 4 s( 4.16%)p 8.69( 36.11%)d14.37( 59.73%) 62. (0.00002) RY ( 5)Cl 4 s( 13.58%)p 1.89( 25.62%)d 4.48( 60.80%) 63. (0.00002) RY ( 6)Cl 4 s( 0.00%)p 1.00( 5.21%)d18.19( 94.79%) 64. (0.00002) RY ( 7)Cl 4 s( 52.54%)p 0.29( 15.13%)d 0.62( 32.33%) 65. (0.00000) RY ( 8)Cl 4 s( 61.00%)p 0.16( 9.98%)d 0.48( 29.02%) 66. (0.00000) RY ( 9)Cl 4 s( 0.00%)p 1.00( 60.32%)d 0.66( 39.68%) 67. (0.00000) RY (10)Cl 4 s( 49.21%)p 0.39( 18.95%)d 0.65( 31.83%) 68. (0.00071) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 69. (0.00071) RY ( 1) H 6 s(100.00%) -0.0006 1.0000 70. (0.00131) RY ( 1) H 7 s(100.00%) -0.0020 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 =============================================================================== 9. LP ( 1) O 3 -- -- 90.0 142.9 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 45.8 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 90.0 346.8 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 177.3 68.4 -- -- -- -- 14. BD ( 1) C 1- C 2 90.0 187.2 90.0 188.4 1.2 -- -- -- 18. BD ( 1) C 2- O 3 90.0 135.4 90.0 136.4 1.0 90.0 313.3 2.1 19. BD ( 2) C 2- O 3 90.0 135.4 178.1 138.9 88.1 0.7 316.1 89.3 20. BD ( 1) C 2-Cl 4 90.0 255.6 90.0 250.2 5.4 -- -- -- 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 9. LP ( 1) O 3 21. BD*( 1) C 1- C 2 2.65 0.93 0.044 9. LP ( 1) O 3 27. BD*( 1) C 2-Cl 4 0.63 0.64 0.018 9. LP ( 1) O 3 38. RY ( 1) C 2 13.93 1.23 0.117 9. LP ( 1) O 3 53. RY ( 6) O 3 0.66 2.42 0.036 10. LP ( 2) O 3 21. BD*( 1) C 1- C 2 17.71 0.65 0.096 10. LP ( 2) O 3 27. BD*( 1) C 2-Cl 4 55.98 0.36 0.127 10. LP ( 2) O 3 39. RY ( 2) C 2 4.41 2.33 0.090 10. LP ( 2) O 3 40. RY ( 3) C 2 0.67 1.25 0.026 10. LP ( 2) O 3 52. RY ( 5) O 3 0.78 2.36 0.038 11. LP ( 1)Cl 4 40. RY ( 3) C 2 1.62 1.65 0.046 12. LP ( 2)Cl 4 21. BD*( 1) C 1- C 2 2.28 0.67 0.035 12. LP ( 2)Cl 4 24. BD*( 1) C 1- H 7 0.81 0.75 0.022 12. LP ( 2)Cl 4 25. BD*( 1) C 2- O 3 5.27 0.92 0.062 12. LP ( 2)Cl 4 38. RY ( 1) C 2 0.75 0.97 0.024 13. LP ( 3)Cl 4 26. BD*( 2) C 2- O 3 18.02 0.30 0.065 13. LP ( 3)Cl 4 41. RY ( 4) C 2 0.86 1.34 0.030 14. BD ( 1) C 1- C 2 48. RY ( 1) O 3 1.32 1.73 0.043 15. BD ( 1) C 1- H 5 25. BD*( 1) C 2- O 3 2.00 1.11 0.042 15. BD ( 1) C 1- H 5 26. BD*( 2) C 2- O 3 5.67 0.49 0.047 16. BD ( 1) C 1- H 6 25. BD*( 1) C 2- O 3 2.00 1.11 0.042 16. BD ( 1) C 1- H 6 26. BD*( 2) C 2- O 3 5.67 0.49 0.047 17. BD ( 1) C 1- H 7 25. BD*( 1) C 2- O 3 0.61 1.11 0.023 17. BD ( 1) C 1- H 7 27. BD*( 1) C 2-Cl 4 5.54 0.57 0.050 17. BD ( 1) C 1- H 7 38. RY ( 1) C 2 0.61 1.17 0.024 19. BD ( 2) C 2- O 3 22. BD*( 1) C 1- H 5 1.30 0.85 0.030 19. BD ( 2) C 2- O 3 23. BD*( 1) C 1- H 6 1.30 0.85 0.030 19. BD ( 2) C 2- O 3 60. RY ( 3)Cl 4 0.53 1.13 0.022 20. BD ( 1) C 2-Cl 4 21. BD*( 1) C 1- C 2 1.32 0.95 0.032 20. BD ( 1) C 2-Cl 4 24. BD*( 1) C 1- H 7 1.83 1.02 0.039 20. BD ( 1) C 2-Cl 4 27. BD*( 1) C 2-Cl 4 0.92 0.66 0.022 20. BD ( 1) C 2-Cl 4 28. RY ( 1) C 1 1.03 1.28 0.033 20. BD ( 1) C 2-Cl 4 48. RY ( 1) O 3 1.36 1.69 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22743 2. CR ( 1) C 2 2.00000 -10.34960 3. CR ( 1) O 3 2.00000 -19.19247 4. CR ( 1)Cl 4 2.00000 -101.45125 5. CR ( 2)Cl 4 2.00000 -9.55539 6. CR ( 3)Cl 4 2.00000 -7.21680 7. CR ( 4)Cl 4 1.99999 -7.22457 8. CR ( 5)Cl 4 2.00000 -7.21739 9. LP ( 1) O 3 1.97479 -0.57347 38(v),21(v),53(g),27(v) 10. LP ( 2) O 3 1.77663 -0.29925 27(v),21(v),39(v),52(g) 40(v) 11. LP ( 1)Cl 4 1.99453 -0.70339 40(v) 12. LP ( 2)Cl 4 1.97400 -0.31603 25(v),21(v),24(r),38(v) 13. LP ( 3)Cl 4 1.90380 -0.31679 26(v),41(v) 14. BD ( 1) C 1- C 2 1.99133 -0.62627 48(v) 15. BD ( 1) C 1- H 5 1.97096 -0.51155 26(v),25(v) 16. BD ( 1) C 1- H 6 1.97096 -0.51155 26(v),25(v) 17. BD ( 1) C 1- H 7 1.98107 -0.51016 27(v),25(v),38(v) 18. BD ( 1) C 2- O 3 1.99798 -0.99036 19. BD ( 2) C 2- O 3 1.99230 -0.42746 22(v),23(v),60(v) 20. BD ( 1) C 2-Cl 4 1.98783 -0.59229 24(v),48(v),21(g),28(v) 27(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.04923 0.35435 22. BD*( 1) C 1- H 5 0.00507 0.41813 23. BD*( 1) C 1- H 6 0.00507 0.41813 24. BD*( 1) C 1- H 7 0.00836 0.42942 25. BD*( 1) C 2- O 3 0.02148 0.60302 26. BD*( 2) C 2- O 3 0.13927 -0.02082 27. BD*( 1) C 2-Cl 4 0.20220 0.06345 28. RY ( 1) C 1 0.00212 0.69090 29. RY ( 2) C 1 0.00059 1.04868 30. RY ( 3) C 1 0.00038 1.14265 31. RY ( 4) C 1 0.00021 1.89961 32. RY ( 5) C 1 0.00009 1.41092 33. RY ( 6) C 1 0.00002 1.63515 34. RY ( 7) C 1 0.00002 2.59772 35. RY ( 8) C 1 0.00000 1.64298 36. RY ( 9) C 1 0.00000 3.01282 37. RY (10) C 1 0.00000 1.99024 38. RY ( 1) C 2 0.02301 0.65813 39. RY ( 2) C 2 0.00606 2.02819 40. RY ( 3) C 2 0.00372 0.94629 41. RY ( 4) C 2 0.00305 1.01889 42. RY ( 5) C 2 0.00127 1.85354 43. RY ( 6) C 2 0.00093 2.05609 44. RY ( 7) C 2 0.00013 2.98171 45. RY ( 8) C 2 0.00008 2.08468 46. RY ( 9) C 2 0.00000 1.51864 47. RY (10) C 2 0.00000 2.10330 48. RY ( 1) O 3 0.00289 1.10129 49. RY ( 2) O 3 0.00060 0.97471 50. RY ( 3) O 3 0.00038 1.66392 51. RY ( 4) O 3 0.00011 1.89261 52. RY ( 5) O 3 0.00003 2.05993 53. RY ( 6) O 3 0.00001 1.84511 54. RY ( 7) O 3 0.00001 1.80031 55. RY ( 8) O 3 0.00000 3.50790 56. RY ( 9) O 3 0.00000 1.91788 57. RY (10) O 3 0.00000 1.83775 58. RY ( 1)Cl 4 0.00290 0.53737 59. RY ( 2)Cl 4 0.00098 0.73104 60. RY ( 3)Cl 4 0.00076 0.70635 61. RY ( 4)Cl 4 0.00004 0.87965 62. RY ( 5)Cl 4 0.00002 1.08825 63. RY ( 6)Cl 4 0.00002 0.85931 64. RY ( 7)Cl 4 0.00002 0.63805 65. RY ( 8)Cl 4 0.00000 2.75090 66. RY ( 9)Cl 4 0.00000 0.70226 67. RY (10)Cl 4 0.00000 2.22046 68. RY ( 1) H 5 0.00071 0.62064 69. RY ( 1) H 6 0.00071 0.62064 70. RY ( 1) H 7 0.00131 0.61808 ------------------------------- Total Lewis 39.51615 ( 98.7904%) Valence non-Lewis 0.43069 ( 1.0767%) Rydberg non-Lewis 0.05316 ( 0.1329%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 4 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 D 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1174298 words of 99973141 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 8 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.48385, f(w)=0.91674 converged after 57 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.48385 0.04255 0.91674 0.95457 0.95457 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 1 1 2. C 1 0 2 1 0 0 0 3. O 0 2 2 0 0 0 0 4. Cl 0 1 0 3 0 0 0 5. H 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 77.52 2 9.80 C 2- O 3, ( C 2-Cl 4), ( O 3), Cl 4 3 (2) 5.92 ( C 2- O 3), C 2-Cl 4, O 3, (Cl 4) 4 (2) 2.67 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 5 1.26 C 1- C 2, ( C 1- H 5), ( C 2- O 3), O 3 6 1.26 C 1- C 2, ( C 1- H 6), ( C 2- O 3), O 3 7 0.75 C 1- C 2, ( C 1- H 7), ( C 2-Cl 4), Cl 4 8 0.43 C 1- C 2, ( C 1- H 7), ( C 2-Cl 4), H 7 9 0.20 C 1- C 2, ( C 1- H 5), ( C 2- O 3), H 5 10 0.20 C 1- C 2, ( C 1- H 6), ( C 2- O 3), H 6 11-12 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0267 1.0142 0.0000 0.0000 0.9854 0.9854 0.9882 c --- 0.9735 0.0000 0.0000 0.7211 0.7211 0.7262 i --- 0.0407 0.0000 0.0000 0.2644 0.2644 0.2620 2. C t 1.0142 0.0000 2.0363 0.9494 0.0000 0.0000 0.0000 c 0.9735 --- 1.2817 0.7370 0.0000 0.0000 0.0000 i 0.0407 --- 0.7546 0.2125 0.0000 0.0000 0.0000 3. O t 0.0000 2.0363 1.9597 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2817 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7546 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.0000 0.9494 0.0000 3.0463 0.0000 0.0000 0.0000 c 0.0000 0.7370 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2125 0.0000 --- 0.0000 0.0000 0.0000 5. H t 0.9854 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 c 0.7211 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2644 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. H t 0.9854 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 c 0.7211 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2644 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. H t 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 c 0.7262 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2620 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9733 3.1418 0.8315 2. C 4.0000 2.9922 1.0078 3. O 2.0363 1.2817 0.7546 4. Cl 0.9494 0.7370 0.2125 5. H 0.9854 0.7211 0.2644 6. H 0.9854 0.7211 0.2644 7. H 0.9882 0.7262 0.2620 $NRTSTR STR ! Wgt = 77.52% LONE 3 2 4 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 D 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1508333 words (11.51 MB) Maximum scratch memory used by G09NBO was 33327 words (0.25 MB) Read Unf file /scratch/webmo-13362/402178/Gau-31766.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3OCl acetyl chloride NAtoms= 7 NBasis= 70 NBsUse= 70 ICharg= 0 Multip= 1 NE= 40 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -613.445904898 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-31G(d)\C2H3Cl1O1\BESSELMAN\16-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C2H3OCl acetyl chloride\\0,1\C\C,1,1.503458718\O,2,1.187043151,1,12 8.1391721\Cl,2,1.835770791,3,120.2447277,1,180.,0\H,1,1.09428595,2,109 .7414083,3,121.0043818,0\H,1,1.09428595,2,109.7414083,3,-121.0043818,0 \H,1,1.0921989,2,109.0697432,3,0.,0\\Version=EM64L-G09RevD.01\State=1- A'\HF=-613.4459049\RMSD=2.509e-09\Dipole=0.0510817,0.,-1.1354794\Quadr upole=-1.9083224,0.7468948,1.1614276,0.,-1.3858339,0.\PG=CS [SG(C2H1Cl 1O1),X(H2)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 16 11:44:32 2019.