Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114000/Gau-9275.inp" -scrdir="/scratch/webmo-13362/114000/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------- C3H5OCl propionyl chloride -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 Cl 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52852 B2 1.50987 B3 1.18768 B4 1.83773 B5 1.09717 B6 1.09717 B7 1.09439 B8 1.09385 B9 1.09385 A1 112.48038 A2 128.11709 A3 111.78877 A4 111.98391 A5 111.98391 A6 109.89732 A7 111.16833 A8 111.16833 D1 0. D2 180. D3 120.86856 D4 -120.86856 D5 180. D6 -60.03854 D7 60.03854 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 1.528522 3 6 0 1.395134 0.000000 2.105846 4 8 0 2.429830 0.000000 1.522765 5 17 0 1.372951 0.000000 3.943438 6 1 0 -0.521993 0.873274 1.939243 7 1 0 -0.521993 -0.873274 1.939243 8 1 0 -1.029064 0.000000 -0.372461 9 1 0 0.509428 0.883727 -0.395001 10 1 0 0.509428 -0.883727 -0.395001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528522 0.000000 3 C 2.526062 1.509868 0.000000 4 O 2.867558 2.429837 1.187678 0.000000 5 Cl 4.175607 2.777915 1.837725 2.641335 0.000000 6 H 2.189919 1.097167 2.113230 3.106335 2.893133 7 H 2.189919 1.097167 2.113230 3.106335 2.893133 8 H 1.094394 2.161645 3.466806 3.944088 4.939298 9 H 1.093853 2.177253 2.796370 2.854250 4.510953 10 H 1.093853 2.177253 2.796370 2.854250 4.510953 6 7 8 9 10 6 H 0.000000 7 H 1.746548 0.000000 8 H 2.522638 2.522638 0.000000 9 H 2.551985 3.098318 1.774383 0.000000 10 H 3.098318 2.551985 1.774383 1.767454 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 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 -2.297564 -0.694022 0.000000 2 6 0 -0.787724 -0.932268 0.000000 3 6 0 0.000000 0.355828 0.000000 4 8 0 -0.414680 1.468761 0.000000 5 17 0 1.811675 0.047496 0.000000 6 1 0 -0.463385 -1.511900 0.873274 7 1 0 -0.463385 -1.511900 -0.873274 8 1 0 -2.825871 -1.652454 0.000000 9 1 0 -2.608334 -0.129253 0.883727 10 1 0 -2.608334 -0.129253 -0.883727 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7609581 2.3262103 1.8807114 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 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 **** 10 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 64 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.4349612395 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 89 RedAO= T EigKep= 6.13D-03 NBF= 64 25 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 64 25 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') (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") (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=12248883. 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) = -652.761536481 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0049 ********************************************************************** 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') (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") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54218 -19.19103 -10.34433 -10.22983 -10.19978 Alpha occ. eigenvalues -- -9.45986 -7.22272 -7.21492 -7.21377 -1.09929 Alpha occ. eigenvalues -- -0.84649 -0.79831 -0.67539 -0.55371 -0.50021 Alpha occ. eigenvalues -- -0.49374 -0.47004 -0.42261 -0.40651 -0.39200 Alpha occ. eigenvalues -- -0.37410 -0.32086 -0.31695 -0.29791 Alpha virt. eigenvalues -- -0.03830 0.01699 0.08272 0.13263 0.13282 Alpha virt. eigenvalues -- 0.15572 0.17664 0.19988 0.24531 0.27426 Alpha virt. eigenvalues -- 0.38398 0.42203 0.45487 0.45661 0.50729 Alpha virt. eigenvalues -- 0.52827 0.55437 0.55752 0.58450 0.67527 Alpha virt. eigenvalues -- 0.69723 0.70037 0.75181 0.82871 0.84235 Alpha virt. eigenvalues -- 0.85679 0.86822 0.86969 0.88667 0.89226 Alpha virt. eigenvalues -- 0.90970 0.93828 0.96395 1.00570 1.04166 Alpha virt. eigenvalues -- 1.05512 1.11254 1.19732 1.35718 1.51323 Alpha virt. eigenvalues -- 1.53388 1.55167 1.67262 1.73703 1.75142 Alpha virt. eigenvalues -- 1.78193 1.89502 1.92363 1.94006 2.06978 Alpha virt. eigenvalues -- 2.08479 2.26481 2.28315 2.30469 2.37878 Alpha virt. eigenvalues -- 2.42668 2.58614 2.66761 2.84539 2.95999 Alpha virt. eigenvalues -- 3.90654 4.04648 4.21642 4.29927 4.44734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54218 -19.19103 -10.34433 -10.22983 -10.19978 1 1 C 1S 0.00000 0.00002 -0.00001 0.00347 0.99291 2 2S -0.00001 0.00007 -0.00007 -0.00011 0.05000 3 2PX -0.00001 0.00000 -0.00004 -0.00006 0.00019 4 2PY 0.00000 0.00005 -0.00001 0.00007 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 -0.00086 0.00026 0.00497 -0.01715 7 3PX -0.00001 -0.00039 0.00024 0.00226 -0.00116 8 3PY 0.00004 0.00006 -0.00031 -0.00037 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00002 0.00002 -0.00041 -0.00922 11 4YY 0.00000 0.00005 0.00004 -0.00019 -0.00910 12 4ZZ 0.00000 0.00004 -0.00005 -0.00010 -0.00911 13 4XY 0.00000 0.00005 -0.00004 0.00008 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.00094 0.99303 -0.00371 17 2S 0.00000 -0.00001 -0.00015 0.05045 -0.00041 18 2PX -0.00001 0.00006 -0.00012 0.00020 0.00019 19 2PY 0.00000 0.00002 -0.00027 0.00024 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00016 -0.00042 0.00372 -0.02113 0.00444 22 3PX -0.00008 -0.00125 0.00191 0.00003 -0.00230 23 3PY -0.00001 0.00005 0.00161 -0.00200 0.00027 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00005 0.00004 -0.00020 -0.00901 -0.00042 26 4YY -0.00002 0.00002 -0.00039 -0.00902 -0.00011 27 4ZZ -0.00002 -0.00002 -0.00007 -0.00886 -0.00007 28 4XY -0.00002 0.00000 -0.00011 0.00000 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00001 0.99295 -0.00119 -0.00002 32 2S 0.00004 0.00035 0.04865 -0.00033 -0.00016 33 2PX 0.00006 0.00007 0.00023 0.00012 0.00017 34 2PY -0.00001 -0.00018 0.00090 0.00012 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2S 0.00026 0.00095 0.00020 0.00057 0.00000 88 10 H 1S -0.00002 -0.00006 0.00000 0.00001 0.00000 89 2S 0.00026 0.00095 0.00020 0.00057 0.00000 56 57 58 59 60 56 4YY 0.00321 57 4ZZ -0.00005 0.00028 58 4XY 0.00000 0.00000 0.00173 59 4XZ 0.00000 0.00000 0.00000 0.00027 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 61 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 3PX -0.00003 0.00000 -0.00001 0.00000 0.00000 68 3PY 0.00001 0.00000 -0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4S -0.00001 0.00001 -0.00010 0.00000 0.00000 71 4PX -0.00022 -0.00005 -0.00018 0.00000 0.00000 72 4PY 0.00010 0.00007 -0.00006 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 74 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00002 0.00000 0.00000 0.00000 -0.00001 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00002 0.00000 0.00000 0.00000 -0.00001 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00001 0.00000 0.00001 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00000 0.00001 0.00000 0.00001 61 62 63 64 65 61 5 Cl 1S 2.16084 62 2S -0.16521 2.39057 63 2PX 0.00000 0.00000 2.08181 64 2PY 0.00000 0.00000 0.00000 2.12688 65 2PZ 0.00000 0.00000 0.00000 0.00000 2.12079 66 3S 0.00056 -0.15254 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.07920 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.11718 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11169 70 4S 0.00233 -0.07368 0.00000 0.00000 0.00000 71 4PX 0.00000 0.00000 -0.00921 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00000 -0.01667 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01663 74 5XX 0.00006 -0.00506 0.00000 0.00000 0.00000 75 5YY 0.00006 -0.00388 0.00000 0.00000 0.00000 76 5ZZ 0.00006 -0.00401 0.00000 0.00000 0.00000 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 1.23506 67 3PX 0.00000 0.77396 68 3PY 0.00000 0.00000 1.06939 69 3PZ 0.00000 0.00000 0.00000 1.02203 70 4S 0.43529 0.00000 0.00000 0.00000 0.26025 71 4PX 0.00000 0.18310 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.34946 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.34608 0.00000 74 5XX -0.00212 0.00000 0.00000 0.00000 -0.00802 75 5YY -0.01447 0.00000 0.00000 0.00000 -0.00207 76 5ZZ -0.01257 0.00000 0.00000 0.00000 -0.00135 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00009 81 2S 0.00008 0.00020 -0.00011 0.00013 0.00070 82 7 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00009 83 2S 0.00008 0.00020 -0.00011 0.00013 0.00070 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4PX 0.12649 72 4PY 0.00000 0.29549 73 4PZ 0.00000 0.00000 0.30243 74 5XX 0.00000 0.00000 0.00000 0.00699 75 5YY 0.00000 0.00000 0.00000 -0.00036 0.00143 76 5ZZ 0.00000 0.00000 0.00000 -0.00035 0.00044 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00006 -0.00032 -0.00025 0.00000 0.00000 81 2S 0.00165 -0.00020 0.00044 -0.00005 0.00002 82 7 H 1S 0.00006 -0.00032 -0.00025 0.00000 0.00000 83 2S 0.00165 -0.00020 0.00044 -0.00005 0.00002 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00005 -0.00003 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00007 0.00000 0.00000 0.00000 0.00000 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00007 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5ZZ 0.00140 77 5XY 0.00000 0.00128 78 5XZ 0.00000 0.00000 0.00122 79 5YZ 0.00000 0.00000 0.00000 0.00005 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.21038 81 2S 0.00001 0.00001 0.00001 0.00001 0.09762 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00034 83 2S 0.00001 0.00001 0.00001 0.00001 -0.00586 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00037 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 87 2S 0.00000 0.00000 0.00000 0.00000 -0.00044 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00034 81 82 83 84 85 81 2S 0.12013 82 7 H 1S -0.00586 0.21038 83 2S -0.01611 0.09762 0.12013 84 8 H 1S -0.00045 -0.00001 -0.00045 0.21154 85 2S -0.00158 -0.00037 -0.00158 0.10531 0.13550 86 9 H 1S -0.00050 0.00000 0.00033 -0.00042 -0.00632 87 2S -0.00248 0.00034 0.00349 -0.00583 -0.01553 88 10 H 1S 0.00033 -0.00001 -0.00050 -0.00042 -0.00632 89 2S 0.00349 -0.00044 -0.00248 -0.00583 -0.01553 86 87 88 89 86 9 H 1S 0.21057 87 2S 0.10060 0.12437 88 10 H 1S -0.00040 -0.00593 0.21057 89 2S -0.00593 -0.01568 0.10060 0.12437 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67671 3 2PX 0.67542 4 2PY 0.72734 5 2PZ 0.72874 6 3S 0.63789 7 3PX 0.26436 8 3PY 0.34685 9 3PZ 0.36935 10 4XX -0.00270 11 4YY 0.00415 12 4ZZ 0.00576 13 4XY 0.00744 14 4XZ 0.00487 15 4YZ 0.00805 16 2 C 1S 1.99211 17 2S 0.68372 18 2PX 0.70340 19 2PY 0.68593 20 2PZ 0.73165 21 3S 0.61052 22 3PX 0.24403 23 3PY 0.29009 24 3PZ 0.36434 25 4XX -0.00371 26 4YY -0.00245 27 4ZZ 0.00597 28 4XY 0.01086 29 4XZ 0.00721 30 4YZ 0.00830 31 3 C 1S 1.99222 32 2S 0.74197 33 2PX 0.61219 34 2PY 0.78302 35 2PZ 0.48277 36 3S 0.45161 37 3PX 0.19422 38 3PY 0.09346 39 3PZ 0.27928 40 4XX 0.00678 41 4YY 0.01965 42 4ZZ -0.02848 43 4XY 0.03298 44 4XZ 0.00623 45 4YZ 0.01761 46 4 O 1S 1.99256 47 2S 0.91818 48 2PX 1.06557 49 2PY 0.97794 50 2PZ 0.82093 51 3S 1.01578 52 3PX 0.59565 53 3PY 0.43079 54 3PZ 0.52102 55 4XX -0.01092 56 4YY -0.00104 57 4ZZ -0.00788 58 4XY 0.00836 59 4XZ 0.00141 60 4YZ 0.01035 61 5 Cl 1S 1.99865 62 2S 1.98793 63 2PX 1.98891 64 2PY 1.99235 65 2PZ 1.99205 66 3S 1.46976 67 3PX 1.01258 68 3PY 1.31694 69 3PZ 1.27199 70 4S 0.52780 71 4PX 0.28395 72 4PY 0.62700 73 4PZ 0.64131 74 5XX 0.01149 75 5YY -0.02110 76 5ZZ -0.01923 77 5XY 0.00354 78 5XZ 0.00282 79 5YZ 0.00015 80 6 H 1S 0.51995 81 2S 0.28450 82 7 H 1S 0.51995 83 2S 0.28450 84 8 H 1S 0.52537 85 2S 0.31667 86 9 H 1S 0.52419 87 2S 0.30476 88 10 H 1S 0.52419 89 2S 0.30476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064615 0.331569 -0.033437 0.006640 0.005835 -0.032329 2 C 0.331569 5.250354 0.299090 -0.076371 -0.109479 0.365834 3 C -0.033437 0.299090 4.668595 0.574701 0.236835 -0.028224 4 O 0.006640 -0.076371 0.574701 7.897261 -0.069953 0.000820 5 Cl 0.005835 -0.109479 0.236835 -0.069953 17.020751 0.002424 6 H -0.032329 0.365834 -0.028224 0.000820 0.002424 0.525759 7 H -0.032329 0.365834 -0.028224 0.000820 0.002424 -0.028177 8 H 0.369037 -0.028580 0.004659 0.000391 -0.000092 -0.002405 9 H 0.383233 -0.033143 -0.004235 0.002198 0.000075 -0.003422 10 H 0.383233 -0.033143 -0.004235 0.002198 0.000075 0.004166 7 8 9 10 1 C -0.032329 0.369037 0.383233 0.383233 2 C 0.365834 -0.028580 -0.033143 -0.033143 3 C -0.028224 0.004659 -0.004235 -0.004235 4 O 0.000820 0.000391 0.002198 0.002198 5 Cl 0.002424 -0.000092 0.000075 0.000075 6 H -0.028177 -0.002405 -0.003422 0.004166 7 H 0.525759 -0.002405 0.004166 -0.003422 8 H -0.002405 0.557653 -0.028109 -0.028109 9 H 0.004166 -0.028109 0.536133 -0.027944 10 H -0.003422 -0.028109 -0.027944 0.536133 Mulliken charges: 1 1 C -0.446070 2 C -0.331963 3 C 0.314473 4 O -0.338705 5 Cl -0.088894 6 H 0.195554 7 H 0.195554 8 H 0.157958 9 H 0.171047 10 H 0.171047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053982 2 C 0.059145 3 C 0.314473 4 O -0.338705 5 Cl -0.088894 Electronic spatial extent (au): = 622.8388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8698 Y= -2.3548 Z= 0.0000 Tot= 3.0069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5528 YY= -38.5374 ZZ= -35.5302 XY= 1.4221 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3460 YY= -1.3306 ZZ= 1.6766 XY= 1.4221 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4670 YYY= -1.7758 ZZZ= 0.0000 XYY= 0.8796 XXY= -0.2855 XXZ= 0.0000 XZZ= -0.0417 YZZ= 1.5626 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.2558 YYYY= -184.6660 ZZZZ= -47.8543 XXXY= -43.3949 XXXZ= 0.0000 YYYX= -39.2131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.1672 XXZZ= -102.5177 YYZZ= -36.5127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.7726 N-N= 2.114349612395D+02 E-N=-1.965105149375D+03 KE= 6.495651471076D+02 Symmetry A' KE= 5.961498284250D+02 Symmetry A" KE= 5.341531868268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.542181 136.906934 2 O -19.191025 29.027014 3 O -10.344332 15.886688 4 O -10.229826 15.883869 5 O -10.199775 15.882145 6 O -9.459865 21.546627 7 O -7.222717 20.534953 8 O -7.214923 20.553345 9 O -7.213767 20.552650 10 O -1.099294 2.713439 11 O -0.846487 2.551718 12 O -0.798307 1.750949 13 O -0.675391 1.556062 14 O -0.553707 2.012916 15 O -0.500207 1.625713 16 O -0.493741 1.052996 17 O -0.470039 2.180091 18 O -0.422607 1.563955 19 O -0.406514 1.411723 20 O -0.391995 1.236040 21 O -0.374103 1.200383 22 O -0.320859 2.336980 23 O -0.316947 2.295219 24 O -0.297914 2.520164 25 V -0.038302 2.022207 26 V 0.016992 2.485650 27 V 0.082720 0.983947 28 V 0.132634 1.184820 29 V 0.132822 0.968812 30 V 0.155720 0.924827 31 V 0.176635 0.977037 32 V 0.199883 1.522343 33 V 0.245307 1.918757 34 V 0.274256 1.490382 35 V 0.383981 2.177925 36 V 0.422030 2.480731 37 V 0.454872 2.601867 38 V 0.456608 2.672739 39 V 0.507293 1.760831 40 V 0.528267 1.893469 41 V 0.554370 2.246161 42 V 0.557522 1.939469 43 V 0.584504 2.555102 44 V 0.675275 3.200664 45 V 0.697234 2.435269 46 V 0.700370 2.173631 47 V 0.751806 2.603041 48 V 0.828708 2.594012 49 V 0.842351 2.539757 50 V 0.856789 2.459036 51 V 0.868219 2.683171 52 V 0.869686 2.502654 53 V 0.886674 2.547809 54 V 0.892258 2.848225 55 V 0.909697 2.591141 56 V 0.938277 2.746353 57 V 0.963948 2.676008 58 V 1.005700 2.378750 59 V 1.041661 2.969114 60 V 1.055122 2.911245 61 V 1.112542 2.894377 62 V 1.197321 2.426043 63 V 1.357181 2.562022 64 V 1.513230 2.846834 65 V 1.533884 2.813476 66 V 1.551669 2.645483 67 V 1.672622 2.969247 68 V 1.737033 3.068119 69 V 1.751422 2.921039 70 V 1.781930 3.128469 71 V 1.895017 3.096979 72 V 1.923630 3.483507 73 V 1.940056 3.339662 74 V 2.069785 3.336374 75 V 2.084793 3.607107 76 V 2.264805 3.869151 77 V 2.283147 3.661351 78 V 2.304689 3.687207 79 V 2.378783 3.919144 80 V 2.426680 4.200484 81 V 2.586144 3.879691 82 V 2.667606 4.454211 83 V 2.845386 4.551168 84 V 2.959988 5.158866 85 V 3.906543 10.409832 86 V 4.046480 10.867878 87 V 4.216422 11.583111 88 V 4.299275 13.196597 89 V 4.447345 10.433301 Total kinetic energy from orbitals= 6.495651471076D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114000/Gau-9276.EIn" output file "/scratch/webmo-13362/114000/Gau-9276.EOu" message file "/scratch/webmo-13362/114000/Gau-9276.EMs" fchk file "/scratch/webmo-13362/114000/Gau-9276.EFC" mat. el file "/scratch/webmo-13362/114000/Gau-9276.EUF" Writing Wrt12E file "/scratch/webmo-13362/114000/Gau-9276.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 4005 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H5OCl propionyl chloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19975 2 C 1 s Val( 2s) 1.10926 -0.20601 3 C 1 s Ryd( 3s) 0.00039 1.22373 4 C 1 s Ryd( 4s) 0.00002 4.22640 5 C 1 px Val( 2p) 1.05823 -0.07380 6 C 1 px Ryd( 3p) 0.00133 0.54836 7 C 1 py Val( 2p) 1.24779 -0.09988 8 C 1 py Ryd( 3p) 0.00269 0.67922 9 C 1 pz Val( 2p) 1.25650 -0.10112 10 C 1 pz Ryd( 3p) 0.00156 0.62282 11 C 1 dxy Ryd( 3d) 0.00074 1.99322 12 C 1 dxz Ryd( 3d) 0.00037 1.87495 13 C 1 dyz Ryd( 3d) 0.00120 2.06742 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.09080 15 C 1 dz2 Ryd( 3d) 0.00101 2.07105 16 C 2 s Cor( 1s) 2.00000 -10.22980 17 C 2 s Val( 2s) 1.07575 -0.21593 18 C 2 s Ryd( 3s) 0.00074 1.37427 19 C 2 s Ryd( 4s) 0.00005 4.27538 20 C 2 px Val( 2p) 1.08138 -0.09626 21 C 2 px Ryd( 3p) 0.00243 0.62729 22 C 2 py Val( 2p) 1.13400 -0.11451 23 C 2 py Ryd( 3p) 0.00083 0.56810 24 C 2 pz Val( 2p) 1.26359 -0.12883 25 C 2 pz Ryd( 3p) 0.00162 0.73475 26 C 2 dxy Ryd( 3d) 0.00110 2.07284 27 C 2 dxz Ryd( 3d) 0.00088 1.88141 28 C 2 dyz Ryd( 3d) 0.00095 2.05683 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.14176 30 C 2 dz2 Ryd( 3d) 0.00085 2.07381 31 C 3 s Cor( 1s) 2.00000 -10.34430 32 C 3 s Val( 2s) 0.91055 -0.21563 33 C 3 s Ryd( 3s) 0.00647 1.09407 34 C 3 s Ryd( 4s) 0.00018 3.78231 35 C 3 px Val( 2p) 0.87770 -0.12534 36 C 3 px Ryd( 3p) 0.00634 0.79363 37 C 3 py Val( 2p) 0.83832 0.00962 38 C 3 py Ryd( 3p) 0.02279 0.66364 39 C 3 pz Val( 2p) 0.75757 -0.16669 40 C 3 pz Ryd( 3p) 0.00235 0.56148 41 C 3 dxy Ryd( 3d) 0.00294 2.32327 42 C 3 dxz Ryd( 3d) 0.00090 1.78230 43 C 3 dyz Ryd( 3d) 0.00195 2.09034 44 C 3 dx2y2 Ryd( 3d) 0.00360 2.27276 45 C 3 dz2 Ryd( 3d) 0.00076 2.06563 46 O 4 s Cor( 1s) 2.00000 -19.19085 47 O 4 s Val( 2s) 1.68927 -0.70269 48 O 4 s Ryd( 3s) 0.00095 1.76651 49 O 4 s Ryd( 4s) 0.00002 3.53324 50 O 4 px Val( 2p) 1.74080 -0.29747 51 O 4 px Ryd( 3p) 0.00245 1.13079 52 O 4 py Val( 2p) 1.65569 -0.33494 53 O 4 py Ryd( 3p) 0.00040 1.17888 54 O 4 pz Val( 2p) 1.36928 -0.28234 55 O 4 pz Ryd( 3p) 0.00067 0.98404 56 O 4 dxy Ryd( 3d) 0.00493 2.18179 57 O 4 dxz Ryd( 3d) 0.00052 1.80078 58 O 4 dyz Ryd( 3d) 0.00419 1.92839 59 O 4 dx2y2 Ryd( 3d) 0.00478 2.24353 60 O 4 dz2 Ryd( 3d) 0.00159 1.99569 61 Cl 5 s Cor( 1s) 2.00000 -101.43408 62 Cl 5 s Cor( 2s) 2.00000 -9.56765 63 Cl 5 s Val( 3s) 1.88886 -0.73638 64 Cl 5 s Ryd( 4s) 0.00183 0.59105 65 Cl 5 s Ryd( 5s) 0.00000 4.22914 66 Cl 5 px Cor( 2p) 1.99999 -7.22248 67 Cl 5 px Val( 3p) 1.36580 -0.27576 68 Cl 5 px Ryd( 4p) 0.00285 0.47069 69 Cl 5 py Cor( 2p) 2.00000 -7.21394 70 Cl 5 py Val( 3p) 1.95455 -0.31154 71 Cl 5 py Ryd( 4p) 0.00075 0.49234 72 Cl 5 pz Cor( 2p) 2.00000 -7.21489 73 Cl 5 pz Val( 3p) 1.90437 -0.31435 74 Cl 5 pz Ryd( 4p) 0.00059 0.48479 75 Cl 5 dxy Ryd( 3d) 0.00131 1.08766 76 Cl 5 dxz Ryd( 3d) 0.00121 0.92190 77 Cl 5 dyz Ryd( 3d) 0.00005 0.87530 78 Cl 5 dx2y2 Ryd( 3d) 0.00366 1.09627 79 Cl 5 dz2 Ryd( 3d) 0.00122 0.94894 80 H 6 s Val( 1s) 0.72315 0.07752 81 H 6 s Ryd( 2s) 0.00122 0.62930 82 H 7 s Val( 1s) 0.72315 0.07752 83 H 7 s Ryd( 2s) 0.00122 0.62930 84 H 8 s Val( 1s) 0.75643 0.08654 85 H 8 s Ryd( 2s) 0.00070 0.63721 86 H 9 s Val( 1s) 0.75529 0.09226 87 H 9 s Ryd( 2s) 0.00098 0.64546 88 H 10 s Val( 1s) 0.75529 0.09226 89 H 10 s Ryd( 2s) 0.00098 0.64546 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68185 2.00000 4.67179 0.01007 6.68185 C 2 -0.56474 2.00000 4.55472 0.01002 6.56474 C 3 0.56757 2.00000 3.38414 0.04830 5.43243 O 4 -0.47554 2.00000 6.45504 0.02049 8.47554 Cl 5 -0.12704 9.99998 7.11358 0.01348 17.12704 H 6 0.27563 0.00000 0.72315 0.00122 0.72437 H 7 0.27563 0.00000 0.72315 0.00122 0.72437 H 8 0.24287 0.00000 0.75643 0.00070 0.75713 H 9 0.24373 0.00000 0.75529 0.00098 0.75627 H 10 0.24373 0.00000 0.75529 0.00098 0.75627 ==================================================================== * Total * 0.00000 17.99997 29.89257 0.10746 48.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 29.89257 ( 99.6419% of 30) Natural Minimal Basis 47.89254 ( 99.7761% of 48) Natural Rydberg Basis 0.10746 ( 0.2239% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56)3p( 0.01) C 2 [core]2s( 1.08)2p( 3.48) C 3 [core]2s( 0.91)2p( 2.47)3s( 0.01)3p( 0.03)3d( 0.01) O 4 [core]2s( 1.69)2p( 4.77)3d( 0.02) Cl 5 [core]3s( 1.89)3p( 5.22)3d( 0.01) H 6 1s( 0.72) H 7 1s( 0.72) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.63933 1.36067 9 9 0 6 2 3 2 2 1.87 46.75078 1.24922 9 10 0 5 1 3 3 2 1.80 46.75078 1.24922 9 10 0 5 1 3 4 2 1.77 47.46470 0.53530 9 10 0 5 0 2 5 2 1.42 47.46470 0.53530 9 10 0 5 0 2 6 2 1.77 47.46470 0.53530 9 10 0 5 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 29.46473 ( 98.216% of 30) ================== ============================= Total Lewis 47.46470 ( 98.885% of 48) ----------------------------------------------------- Valence non-Lewis 0.47122 ( 0.982% of 48) Rydberg non-Lewis 0.06408 ( 0.133% of 48) ================== ============================= Total non-Lewis 0.53530 ( 1.115% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 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) O 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 5. (2.00000) CR ( 1)Cl 5 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 6. (2.00000) CR ( 2)Cl 5 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 7. (1.99999) CR ( 3)Cl 5 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 8. (2.00000) CR ( 4)Cl 5 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 9. (2.00000) CR ( 5)Cl 5 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 10. (1.97496) LP ( 1) O 4 s( 54.19%)p 0.84( 45.74%)d 0.00( 0.07%) 0.0000 0.7361 0.0099 -0.0007 -0.1610 0.0001 0.6569 0.0016 0.0000 0.0000 0.0116 0.0000 0.0000 0.0196 0.0147 11. (1.77520) LP ( 2) O 4 s( 0.59%)p99.99( 99.16%)d 0.41( 0.24%) 0.0000 0.0770 0.0042 0.0010 -0.9438 -0.0104 -0.3174 -0.0021 0.0000 0.0000 0.0387 0.0000 0.0000 -0.0306 -0.0003 12. (1.99451) LP ( 1)Cl 5 s( 85.65%)p 0.17( 14.34%)d 0.00( 0.01%) 0.0000 0.0000 0.9254 0.0077 0.0002 0.0000 0.3784 -0.0081 0.0000 -0.0128 0.0017 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0063 0.0041 13. (1.97320) LP ( 2)Cl 5 s( 0.23%)p99.99( 99.75%)d 0.09( 0.02%) 0.0000 0.0000 0.0474 0.0051 -0.0002 0.0000 -0.1496 -0.0042 0.0000 -0.9874 -0.0101 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0023 -0.0009 14. (1.90544) LP ( 3)Cl 5 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 0.0131 0.0000 -0.0197 0.0012 0.0000 0.0000 15. (1.98285) BD ( 1) C 1- C 2 ( 48.14%) 0.6938* C 1 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.06%) 0.0000 0.5252 -0.0119 0.0028 0.8413 0.0088 -0.1246 -0.0132 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0196 -0.0120 ( 51.86%) 0.7201* C 2 s( 29.13%)p 2.43( 70.83%)d 0.00( 0.04%) 0.0000 0.5395 -0.0132 -0.0029 -0.8298 -0.0087 0.1399 -0.0115 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0143 -0.0117 16. (1.98617) BD ( 1) C 1- H 8 ( 62.06%) 0.7878* C 1 s( 24.00%)p 3.16( 75.92%)d 0.00( 0.09%) 0.0000 0.4899 0.0014 -0.0009 -0.4184 -0.0093 -0.7642 0.0108 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0156 -0.0153 ( 37.94%) 0.6160* H 8 s(100.00%) 1.0000 0.0003 17. (1.99048) BD ( 1) C 1- H 9 ( 62.25%) 0.7890* C 1 s( 24.20%)p 3.13( 75.71%)d 0.00( 0.08%) 0.0000 0.4919 0.0040 -0.0007 -0.2405 -0.0145 0.4468 -0.0021 0.7067 -0.0068 -0.0061 -0.0097 0.0215 -0.0045 0.0149 ( 37.75%) 0.6144* H 9 s(100.00%) 1.0000 0.0010 18. (1.99048) BD ( 1) C 1- H 10 ( 62.25%) 0.7890* C 1 s( 24.20%)p 3.13( 75.71%)d 0.00( 0.08%) 0.0000 0.4919 0.0040 -0.0007 -0.2405 -0.0145 0.4468 -0.0021 -0.7067 0.0068 -0.0061 0.0097 -0.0215 -0.0045 0.0149 ( 37.75%) 0.6144* H 10 s(100.00%) 1.0000 0.0010 19. (1.98777) BD ( 1) C 2- C 3 ( 49.97%) 0.7069* C 2 s( 24.45%)p 3.09( 75.47%)d 0.00( 0.07%) 0.0000 0.4945 -0.0068 -0.0005 0.4468 0.0170 0.7449 0.0012 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0105 -0.0127 ( 50.03%) 0.7073* C 3 s( 43.88%)p 1.28( 56.06%)d 0.00( 0.06%) 0.0000 0.6623 0.0109 -0.0024 -0.3972 0.0047 -0.6347 -0.0040 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0121 -0.0089 20. (1.96279) BD ( 1) C 2- H 6 ( 63.55%) 0.7972* C 2 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0072 0.0016 0.2355 -0.0039 -0.4605 -0.0065 0.7066 -0.0120 -0.0077 0.0158 -0.0178 -0.0029 0.0143 ( 36.45%) 0.6038* H 6 s(100.00%) 1.0000 0.0022 21. (1.96279) BD ( 1) C 2- H 7 ( 63.55%) 0.7972* C 2 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0072 0.0016 0.2355 -0.0039 -0.4605 -0.0065 -0.7066 0.0120 -0.0077 -0.0158 0.0178 -0.0029 0.0143 ( 36.45%) 0.6038* H 7 s(100.00%) 1.0000 0.0022 22. (1.99774) BD ( 1) C 3- O 4 ( 32.89%) 0.5735* C 3 s( 33.51%)p 1.98( 66.32%)d 0.00( 0.17%) 0.0000 0.5760 -0.0580 0.0048 -0.2656 -0.0161 0.7658 0.0773 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0307 -0.0162 ( 67.11%) 0.8192* O 4 s( 45.20%)p 1.20( 54.40%)d 0.01( 0.40%) 0.0000 0.6721 -0.0174 0.0011 0.2835 -0.0051 -0.6808 0.0087 0.0000 0.0000 -0.0381 0.0000 0.0000 -0.0411 -0.0293 23. (1.99260) BD ( 2) C 3- O 4 ( 33.39%) 0.5778* C 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0099 0.0000 -0.0165 0.0470 0.0000 0.0000 ( 66.61%) 0.8162* O 4 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 -0.0116 0.0000 0.0197 -0.0553 0.0000 0.0000 24. (1.98774) BD ( 1) C 3-Cl 5 ( 41.31%) 0.6428* C 3 s( 22.64%)p 3.41( 77.12%)d 0.01( 0.23%) 0.0000 0.4748 0.0318 0.0014 0.8759 -0.0197 -0.0533 0.0274 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0403 -0.0227 ( 58.69%) 0.7661*Cl 5 s( 14.22%)p 6.00( 85.36%)d 0.03( 0.42%) 0.0000 0.0000 0.3754 -0.0361 -0.0004 0.0000 -0.9097 0.0418 0.0000 0.1555 -0.0108 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0542 -0.0309 ---------------- non-Lewis ---------------------------------------------------- 25. (0.00932) BD*( 1) C 1- C 2 ( 51.86%) 0.7201* C 1 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.06%) 0.0000 0.5252 -0.0119 0.0028 0.8413 0.0088 -0.1246 -0.0132 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0196 -0.0120 ( 48.14%) -0.6938* C 2 s( 29.13%)p 2.43( 70.83%)d 0.00( 0.04%) 0.0000 0.5395 -0.0132 -0.0029 -0.8298 -0.0087 0.1399 -0.0115 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0143 -0.0117 26. (0.00464) BD*( 1) C 1- H 8 ( 37.94%) 0.6160* C 1 s( 24.00%)p 3.16( 75.92%)d 0.00( 0.09%) 0.0000 -0.4899 -0.0014 0.0009 0.4184 0.0093 0.7642 -0.0108 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0156 0.0153 ( 62.06%) -0.7878* H 8 s(100.00%) -1.0000 -0.0003 27. (0.00625) BD*( 1) C 1- H 9 ( 37.75%) 0.6144* C 1 s( 24.20%)p 3.13( 75.71%)d 0.00( 0.08%) 0.0000 -0.4919 -0.0040 0.0007 0.2405 0.0145 -0.4468 0.0021 -0.7067 0.0068 0.0061 0.0097 -0.0215 0.0045 -0.0149 ( 62.25%) -0.7890* H 9 s(100.00%) -1.0000 -0.0010 28. (0.00625) BD*( 1) C 1- H 10 ( 37.75%) 0.6144* C 1 s( 24.20%)p 3.13( 75.71%)d 0.00( 0.08%) 0.0000 -0.4919 -0.0040 0.0007 0.2405 0.0145 -0.4468 0.0021 0.7067 -0.0068 0.0061 -0.0097 0.0215 0.0045 -0.0149 ( 62.25%) -0.7890* H 10 s(100.00%) -1.0000 -0.0010 29. (0.05905) BD*( 1) C 2- C 3 ( 50.03%) 0.7073* C 2 s( 24.45%)p 3.09( 75.47%)d 0.00( 0.07%) 0.0000 -0.4945 0.0068 0.0005 -0.4468 -0.0170 -0.7449 -0.0012 0.0000 0.0000 -0.0217 0.0000 0.0000 0.0105 0.0127 ( 49.97%) -0.7069* C 3 s( 43.88%)p 1.28( 56.06%)d 0.00( 0.06%) 0.0000 -0.6623 -0.0109 0.0024 0.3972 -0.0047 0.6347 0.0040 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0121 0.0089 30. (0.01208) BD*( 1) C 2- H 6 ( 36.45%) 0.6038* C 2 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0072 -0.0016 -0.2355 0.0039 0.4605 0.0065 -0.7066 0.0120 0.0077 -0.0158 0.0178 0.0029 -0.0143 ( 63.55%) -0.7972* H 6 s(100.00%) -1.0000 -0.0022 31. (0.01208) BD*( 1) C 2- H 7 ( 36.45%) 0.6038* C 2 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0072 -0.0016 -0.2355 0.0039 0.4605 0.0065 0.7066 -0.0120 0.0077 0.0158 -0.0178 0.0029 -0.0143 ( 63.55%) -0.7972* H 7 s(100.00%) -1.0000 -0.0022 32. (0.02121) BD*( 1) C 3- O 4 ( 67.11%) 0.8192* C 3 s( 33.51%)p 1.98( 66.32%)d 0.00( 0.17%) 0.0000 0.5760 -0.0580 0.0048 -0.2656 -0.0161 0.7658 0.0773 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0307 -0.0162 ( 32.89%) -0.5735* O 4 s( 45.20%)p 1.20( 54.40%)d 0.01( 0.40%) 0.0000 0.6721 -0.0174 0.0011 0.2835 -0.0051 -0.6808 0.0087 0.0000 0.0000 -0.0381 0.0000 0.0000 -0.0411 -0.0293 33. (0.13986) BD*( 2) C 3- O 4 ( 66.61%) 0.8162* C 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0099 0.0000 -0.0165 0.0470 0.0000 0.0000 ( 33.39%) -0.5778* O 4 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 -0.0116 0.0000 0.0197 -0.0553 0.0000 0.0000 34. (0.20048) BD*( 1) C 3-Cl 5 ( 58.69%) 0.7661* C 3 s( 22.64%)p 3.41( 77.12%)d 0.01( 0.23%) 0.0000 0.4748 0.0318 0.0014 0.8759 -0.0197 -0.0533 0.0274 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0403 -0.0227 ( 41.31%) -0.6428*Cl 5 s( 14.22%)p 6.00( 85.36%)d 0.03( 0.42%) 0.0000 0.0000 0.3754 -0.0361 -0.0004 0.0000 -0.9097 0.0418 0.0000 0.1555 -0.0108 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0542 -0.0309 35. (0.00306) RY ( 1) C 1 s( 3.79%)p24.66( 93.49%)d 0.72( 2.71%) 0.0000 -0.0088 0.1940 0.0133 -0.0033 -0.4171 -0.0148 -0.8722 0.0000 0.0000 -0.1601 0.0000 0.0000 -0.0289 0.0262 36. (0.00169) RY ( 2) C 1 s( 0.00%)p 1.00( 87.97%)d 0.14( 12.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.9377 0.0000 0.2954 -0.1817 0.0000 0.0000 37. (0.00020) RY ( 3) C 1 s( 6.87%)p 9.53( 65.42%)d 4.03( 27.71%) 0.0000 -0.0091 0.2591 -0.0379 0.0245 -0.7430 0.0117 0.3184 0.0000 0.0000 0.4785 0.0000 0.0000 -0.0195 -0.2185 38. (0.00014) RY ( 4) C 1 s( 67.69%)p 0.22( 14.62%)d 0.26( 17.70%) 0.0000 0.0070 0.7647 0.3034 -0.0079 0.3783 0.0051 -0.0545 0.0000 0.0000 0.1735 0.0000 0.0000 0.3466 -0.1634 39. (0.00007) RY ( 5) C 1 s( 10.08%)p 2.16( 21.80%)d 6.76( 68.12%) 40. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 41. (0.00000) RY ( 7) C 1 s( 28.79%)p 0.06( 1.75%)d 2.41( 69.45%) 42. (0.00000) RY ( 8) C 1 s( 68.02%)p 0.03( 2.21%)d 0.44( 29.77%) 43. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 11.45%)d 7.74( 88.55%) 44. (0.00000) RY (10) C 1 s( 14.77%)p 0.06( 0.89%)d 5.71( 84.34%) 45. (0.00222) RY ( 1) C 2 s( 3.32%)p29.04( 96.30%)d 0.12( 0.39%) 0.0000 0.0027 0.1788 -0.0342 0.0086 -0.9649 0.0143 0.1778 0.0000 0.0000 0.0313 0.0000 0.0000 -0.0418 -0.0336 46. (0.00169) RY ( 2) C 2 s( 0.00%)p 1.00( 79.48%)d 0.26( 20.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.8910 0.0000 -0.3498 0.2878 0.0000 0.0000 47. (0.00092) RY ( 3) C 2 s( 1.15%)p46.48( 53.42%)d39.54( 45.44%) 0.0000 0.0078 0.1064 0.0104 -0.0062 0.1385 0.0116 0.7175 0.0000 0.0000 -0.6048 0.0000 0.0000 -0.2620 0.1413 48. (0.00042) RY ( 4) C 2 s( 84.00%)p 0.08( 6.78%)d 0.11( 9.22%) 0.0000 0.0006 0.9066 -0.1340 -0.0174 0.1432 0.0111 -0.2165 0.0000 0.0000 0.0774 0.0000 0.0000 -0.2712 0.1126 49. (0.00017) RY ( 5) C 2 s( 6.79%)p 0.53( 3.60%)d13.19( 89.61%) 0.0000 -0.0019 0.2215 -0.1374 0.0208 -0.0388 0.0185 -0.1835 0.0000 0.0000 -0.5286 0.0000 0.0000 0.7853 0.0058 50. (0.00015) RY ( 6) C 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0938 0.0000 0.7641 0.6383 0.0000 0.0000 51. (0.00005) RY ( 7) C 2 s( 30.63%)p 1.01( 30.80%)d 1.26( 38.57%) 52. (0.00002) RY ( 8) C 2 s( 57.62%)p 0.11( 6.59%)d 0.62( 35.79%) 53. (0.00001) RY ( 9) C 2 s( 0.00%)p 1.00( 19.75%)d 4.06( 80.25%) 54. (0.00000) RY (10) C 2 s( 16.47%)p 0.16( 2.71%)d 4.91( 80.82%) 55. (0.02401) RY ( 1) C 3 s( 11.79%)p 7.39( 87.18%)d 0.09( 1.02%) 0.0000 0.0580 0.3375 0.0245 -0.0024 0.2722 0.0786 -0.8897 0.0000 0.0000 0.0991 0.0000 0.0000 -0.0197 0.0069 56. (0.00598) RY ( 2) C 3 s( 11.78%)p 0.64( 7.57%)d 6.85( 80.65%) 0.0000 -0.0022 0.3432 0.0023 -0.0510 0.2422 0.0077 0.1199 0.0000 0.0000 -0.6308 0.0000 0.0000 0.6253 -0.1328 57. (0.00447) RY ( 3) C 3 s( 2.73%)p30.77( 84.02%)d 4.85( 13.25%) 0.0000 0.0007 0.1612 0.0363 -0.0354 -0.8915 0.0164 -0.2094 0.0000 0.0000 0.0703 0.0000 0.0000 0.3525 -0.0576 58. (0.00303) RY ( 4) C 3 s( 0.00%)p 1.00( 65.46%)d 0.53( 34.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8090 0.0000 -0.5403 0.2314 0.0000 0.0000 59. (0.00133) RY ( 5) C 3 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0494 -0.3846 0.0000 -0.1882 0.9024 0.0000 0.0000 60. (0.00089) RY ( 6) C 3 s( 25.81%)p 0.23( 6.04%)d 2.64( 68.16%) 0.0000 -0.0102 0.5024 0.0746 0.0028 -0.2311 -0.0073 0.0832 0.0000 0.0000 -0.4716 0.0000 0.0000 -0.6776 0.0011 61. (0.00026) RY ( 7) C 3 s( 74.30%)p 0.10( 7.28%)d 0.25( 18.43%) 0.0000 0.0003 -0.5540 0.6604 0.0176 -0.0636 -0.0313 -0.2597 0.0000 0.0000 -0.4135 0.0000 0.0000 -0.0602 -0.0985 62. (0.00004) RY ( 8) C 3 s( 62.89%)p 0.13( 7.90%)d 0.46( 29.21%) 63. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 64. (0.00000) RY (10) C 3 s( 10.68%)p 0.05( 0.50%)d 8.32( 88.83%) 65. (0.00247) RY ( 1) O 4 s( 0.40%)p99.99( 99.39%)d 0.54( 0.22%) 0.0000 0.0017 0.0609 0.0163 -0.0070 0.9518 -0.0045 0.2965 0.0000 0.0000 0.0200 0.0000 0.0000 -0.0415 -0.0063 66. (0.00061) RY ( 2) O 4 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9916 0.0000 -0.1283 0.0055 0.0000 0.0000 67. (0.00037) RY ( 3) O 4 s( 91.43%)p 0.05( 4.18%)d 0.05( 4.39%) 0.0000 0.0093 0.9524 0.0844 0.0164 0.0027 -0.0278 -0.2018 0.0000 0.0000 0.0934 0.0000 0.0000 0.0695 0.1742 68. (0.00010) RY ( 4) O 4 s( 6.58%)p 6.32( 41.55%)d 7.89( 51.88%) 0.0000 -0.0196 0.2395 -0.0895 -0.0061 -0.2235 0.0428 0.6030 0.0000 0.0000 -0.3124 0.0000 0.0000 -0.6348 -0.1348 69. (0.00003) RY ( 5) O 4 s( 0.55%)p 2.76( 1.51%)d99.99( 97.95%) 70. (0.00001) RY ( 6) O 4 s( 49.28%)p 0.65( 31.99%)d 0.38( 18.74%) 71. (0.00001) RY ( 7) O 4 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 72. (0.00000) RY ( 8) O 4 s( 0.00%)p 1.00( 1.37%)d72.10( 98.63%) 73. (0.00000) RY ( 9) O 4 s( 49.22%)p 0.41( 20.35%)d 0.62( 30.43%) 74. (0.00000) RY (10) O 4 s( 2.56%)p 0.68( 1.75%)d37.32( 95.69%) 75. (0.00270) RY ( 1)Cl 5 s( 16.53%)p 3.15( 52.02%)d 1.90( 31.45%) 0.0000 0.0000 0.0178 0.4046 -0.0352 0.0000 -0.0773 -0.7166 0.0000 0.0198 -0.0184 0.0000 0.0000 0.0000 0.2174 0.0000 0.0000 -0.3958 0.3326 76. (0.00095) RY ( 2)Cl 5 s( 0.26%)p99.99( 40.33%)d99.99( 59.41%) 0.0000 0.0000 0.0010 0.0507 0.0021 0.0000 -0.0025 0.0721 0.0000 0.0049 0.6310 0.0000 0.0000 0.0000 0.7214 0.0000 0.0000 0.2704 -0.0220 77. (0.00076) RY ( 3)Cl 5 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 0.0080 0.5874 0.0000 0.7837 -0.2020 0.0000 0.0000 78. (0.00004) RY ( 4)Cl 5 s( 12.15%)p 3.36( 40.81%)d 3.87( 47.04%) 79. (0.00003) RY ( 5)Cl 5 s( 10.01%)p 2.76( 27.65%)d 6.23( 62.34%) 80. (0.00003) RY ( 6)Cl 5 s( 0.00%)p 1.00( 10.18%)d 8.83( 89.82%) 81. (0.00002) RY ( 7)Cl 5 s( 49.71%)p 0.16( 7.82%)d 0.85( 42.47%) 82. (0.00000) RY ( 8)Cl 5 s( 0.00%)p 1.00( 55.36%)d 0.81( 44.64%) 83. (0.00000) RY ( 9)Cl 5 s( 99.30%)p 0.00( 0.31%)d 0.00( 0.38%) 84. (0.00000) RY (10)Cl 5 s( 11.95%)p 2.64( 31.59%)d 4.73( 56.46%) 85. (0.00122) RY ( 1) H 6 s(100.00%) -0.0022 1.0000 86. (0.00122) RY ( 1) H 7 s(100.00%) -0.0022 1.0000 87. (0.00070) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 88. (0.00098) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 89. (0.00098) RY ( 1) H 10 s(100.00%) -0.0010 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 =============================================================================== 10. LP ( 1) O 4 -- -- 90.0 102.7 -- -- -- -- 11. LP ( 2) O 4 -- -- 90.0 199.8 -- -- -- -- 13. LP ( 2)Cl 5 -- -- 90.0 259.5 -- -- -- -- 14. LP ( 3)Cl 5 -- -- 2.7 177.2 -- -- -- -- 20. BD ( 1) C 2- H 6 37.3 299.2 36.4 298.4 1.0 -- -- -- 21. BD ( 1) C 2- H 7 142.7 299.2 143.6 298.4 1.0 -- -- -- 22. BD ( 1) C 3- O 4 90.0 110.4 -- -- -- 90.0 292.5 2.1 23. BD ( 2) C 3- O 4 90.0 110.4 178.1 106.7 88.1 0.7 289.4 89.3 24. BD ( 1) C 3-Cl 5 90.0 350.3 90.0 356.0 5.6 -- -- -- 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 10. LP ( 1) O 4 29. BD*( 1) C 2- C 3 2.62 0.93 0.044 10. LP ( 1) O 4 34. BD*( 1) C 3-Cl 5 0.65 0.64 0.018 10. LP ( 1) O 4 55. RY ( 1) C 3 14.20 1.25 0.119 10. LP ( 1) O 4 70. RY ( 6) O 4 0.70 2.62 0.038 11. LP ( 2) O 4 29. BD*( 1) C 2- C 3 17.83 0.65 0.096 11. LP ( 2) O 4 34. BD*( 1) C 3-Cl 5 55.64 0.36 0.127 11. LP ( 2) O 4 56. RY ( 2) C 3 4.25 2.31 0.088 11. LP ( 2) O 4 57. RY ( 3) C 3 0.79 1.30 0.029 11. LP ( 2) O 4 69. RY ( 5) O 4 0.78 2.36 0.038 12. LP ( 1)Cl 5 57. RY ( 3) C 3 1.59 1.70 0.046 13. LP ( 2)Cl 5 25. BD*( 1) C 1- C 2 0.86 0.68 0.022 13. LP ( 2)Cl 5 29. BD*( 1) C 2- C 3 2.22 0.67 0.034 13. LP ( 2)Cl 5 32. BD*( 1) C 3- O 4 5.36 0.92 0.063 13. LP ( 2)Cl 5 55. RY ( 1) C 3 0.80 1.00 0.025 14. LP ( 3)Cl 5 33. BD*( 2) C 3- O 4 17.87 0.30 0.065 14. LP ( 3)Cl 5 58. RY ( 4) C 3 0.86 1.32 0.030 15. BD ( 1) C 1- C 2 29. BD*( 1) C 2- C 3 0.66 0.90 0.022 15. BD ( 1) C 1- C 2 30. BD*( 1) C 2- H 6 0.53 0.97 0.020 15. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 7 0.53 0.97 0.020 15. BD ( 1) C 1- C 2 34. BD*( 1) C 3-Cl 5 3.90 0.61 0.044 15. BD ( 1) C 1- C 2 55. RY ( 1) C 3 1.12 1.23 0.033 15. BD ( 1) C 1- C 2 57. RY ( 3) C 3 0.50 1.55 0.025 16. BD ( 1) C 1- H 8 29. BD*( 1) C 2- C 3 3.51 0.84 0.048 16. BD ( 1) C 1- H 8 47. RY ( 3) C 2 0.54 1.74 0.027 17. BD ( 1) C 1- H 9 31. BD*( 1) C 2- H 7 2.71 0.90 0.044 17. BD ( 1) C 1- H 9 46. RY ( 2) C 2 0.59 1.60 0.028 18. BD ( 1) C 1- H 10 30. BD*( 1) C 2- H 6 2.71 0.90 0.044 18. BD ( 1) C 1- H 10 46. RY ( 2) C 2 0.59 1.60 0.028 19. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 8 1.29 1.06 0.033 19. BD ( 1) C 2- C 3 35. RY ( 1) C 1 1.00 1.39 0.033 19. BD ( 1) C 2- C 3 65. RY ( 1) O 4 1.04 1.74 0.038 20. BD ( 1) C 2- H 6 28. BD*( 1) C 1- H 10 2.38 0.95 0.042 20. BD ( 1) C 2- H 6 32. BD*( 1) C 3- O 4 2.10 1.10 0.043 20. BD ( 1) C 2- H 6 33. BD*( 2) C 3- O 4 5.89 0.48 0.048 20. BD ( 1) C 2- H 6 36. RY ( 2) C 1 0.68 1.33 0.027 21. BD ( 1) C 2- H 7 27. BD*( 1) C 1- H 9 2.38 0.95 0.042 21. BD ( 1) C 2- H 7 32. BD*( 1) C 3- O 4 2.10 1.10 0.043 21. BD ( 1) C 2- H 7 33. BD*( 2) C 3- O 4 5.89 0.48 0.048 21. BD ( 1) C 2- H 7 36. RY ( 2) C 1 0.68 1.33 0.027 23. BD ( 2) C 3- O 4 30. BD*( 1) C 2- H 6 1.21 0.85 0.029 23. BD ( 2) C 3- O 4 31. BD*( 1) C 2- H 7 1.21 0.85 0.029 23. BD ( 2) C 3- O 4 77. RY ( 3)Cl 5 0.51 1.13 0.022 24. BD ( 1) C 3-Cl 5 25. BD*( 1) C 1- C 2 2.23 0.95 0.041 24. BD ( 1) C 3-Cl 5 29. BD*( 1) C 2- C 3 1.23 0.94 0.030 24. BD ( 1) C 3-Cl 5 34. BD*( 1) C 3-Cl 5 0.90 0.65 0.022 24. BD ( 1) C 3-Cl 5 45. RY ( 1) C 2 0.86 1.26 0.029 24. BD ( 1) C 3-Cl 5 65. RY ( 1) O 4 1.08 1.71 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19975 2. CR ( 1) C 2 2.00000 -10.22980 3. CR ( 1) C 3 2.00000 -10.34430 4. CR ( 1) O 4 2.00000 -19.19085 5. CR ( 1)Cl 5 2.00000 -101.43408 6. CR ( 2)Cl 5 2.00000 -9.56765 7. CR ( 3)Cl 5 1.99999 -7.22248 8. CR ( 4)Cl 5 2.00000 -7.21394 9. CR ( 5)Cl 5 2.00000 -7.21489 10. LP ( 1) O 4 1.97496 -0.57040 55(v),29(v),70(g),34(v) 11. LP ( 2) O 4 1.77520 -0.29777 34(v),29(v),56(v),57(v) 69(g) 12. LP ( 1)Cl 5 1.99451 -0.69970 57(v) 13. LP ( 2)Cl 5 1.97320 -0.31414 32(v),29(v),25(r),55(v) 14. LP ( 3)Cl 5 1.90544 -0.31446 33(v),58(v) 15. BD ( 1) C 1- C 2 1.98285 -0.54703 34(v),55(v),29(g),30(g) 31(g),57(v) 16. BD ( 1) C 1- H 8 1.98617 -0.48304 29(v),47(v) 17. BD ( 1) C 1- H 9 1.99048 -0.48144 31(v),46(v) 18. BD ( 1) C 1- H 10 1.99048 -0.48144 30(v),46(v) 19. BD ( 1) C 2- C 3 1.98777 -0.61643 26(v),65(v),35(v) 20. BD ( 1) C 2- H 6 1.96279 -0.49971 33(v),28(v),32(v),36(v) 21. BD ( 1) C 2- H 7 1.96279 -0.49971 33(v),27(v),32(v),36(v) 22. BD ( 1) C 3- O 4 1.99774 -0.98856 23. BD ( 2) C 3- O 4 1.99260 -0.42522 30(v),31(v),77(v) 24. BD ( 1) C 3-Cl 5 1.98774 -0.58903 25(v),29(g),65(v),34(g) 45(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.00932 0.36338 26. BD*( 1) C 1- H 8 0.00464 0.44197 27. BD*( 1) C 1- H 9 0.00625 0.44561 28. BD*( 1) C 1- H 10 0.00625 0.44561 29. BD*( 1) C 2- C 3 0.05905 0.35568 30. BD*( 1) C 2- H 6 0.01208 0.42314 31. BD*( 1) C 2- H 7 0.01208 0.42314 32. BD*( 1) C 3- O 4 0.02121 0.60152 33. BD*( 2) C 3- O 4 0.13986 -0.01831 34. BD*( 1) C 3-Cl 5 0.20048 0.06557 35. RY ( 1) C 1 0.00306 0.77175 36. RY ( 2) C 1 0.00169 0.83101 37. RY ( 3) C 1 0.00020 1.03529 38. RY ( 4) C 1 0.00014 1.53389 39. RY ( 5) C 1 0.00007 1.68194 40. RY ( 6) C 1 0.00000 1.91120 41. RY ( 7) C 1 0.00000 2.27969 42. RY ( 8) C 1 0.00000 3.31904 43. RY ( 9) C 1 0.00000 1.81829 44. RY (10) C 1 0.00000 2.19772 45. RY ( 1) C 2 0.00222 0.67357 46. RY ( 2) C 2 0.00169 1.12003 47. RY ( 3) C 2 0.00092 1.25278 48. RY ( 4) C 2 0.00042 1.51862 49. RY ( 5) C 2 0.00017 2.16943 50. RY ( 6) C 2 0.00015 1.78904 51. RY ( 7) C 2 0.00005 2.24977 52. RY ( 8) C 2 0.00002 3.00377 53. RY ( 9) C 2 0.00001 1.75977 54. RY (10) C 2 0.00000 2.25235 55. RY ( 1) C 3 0.02401 0.68372 56. RY ( 2) C 3 0.00598 2.01038 57. RY ( 3) C 3 0.00447 1.00185 58. RY ( 4) C 3 0.00303 1.00669 59. RY ( 5) C 3 0.00133 1.86222 60. RY ( 6) C 3 0.00089 1.90616 61. RY ( 7) C 3 0.00026 1.92154 62. RY ( 8) C 3 0.00004 3.22105 63. RY ( 9) C 3 0.00000 1.55946 64. RY (10) C 3 0.00000 2.20807 65. RY ( 1) O 4 0.00247 1.11963 66. RY ( 2) O 4 0.00061 0.98511 67. RY ( 3) O 4 0.00037 1.70482 68. RY ( 4) O 4 0.00010 1.77189 69. RY ( 5) O 4 0.00003 2.05953 70. RY ( 6) O 4 0.00001 2.05233 71. RY ( 7) O 4 0.00001 1.81423 72. RY ( 8) O 4 0.00000 1.91412 73. RY ( 9) O 4 0.00000 3.50729 74. RY (10) O 4 0.00000 1.81183 75. RY ( 1)Cl 5 0.00270 0.55209 76. RY ( 2)Cl 5 0.00095 0.74989 77. RY ( 3)Cl 5 0.00076 0.70967 78. RY ( 4)Cl 5 0.00004 0.85833 79. RY ( 5)Cl 5 0.00003 1.06469 80. RY ( 6)Cl 5 0.00003 0.84997 81. RY ( 7)Cl 5 0.00002 0.71711 82. RY ( 8)Cl 5 0.00000 0.72247 83. RY ( 9)Cl 5 0.00000 4.21143 84. RY (10)Cl 5 0.00000 0.75000 85. RY ( 1) H 6 0.00122 0.62799 86. RY ( 1) H 7 0.00122 0.62799 87. RY ( 1) H 8 0.00070 0.63703 88. RY ( 1) H 9 0.00098 0.64488 89. RY ( 1) H 10 0.00098 0.64488 ------------------------------- Total Lewis 47.46470 ( 98.8848%) Valence non-Lewis 0.47122 ( 0.9817%) Rydberg non-Lewis 0.06408 ( 0.1335%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 2 5 3 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 6 S 2 7 D 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1569075 words of 99964008 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.53530, f(w)=0.91574 converged after 69 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.53530 0.03815 0.91574 0.95745 0.95745 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 1 1 0 0 0 3. C 0 1 0 2 1 0 0 0 0 0 4. O 0 0 2 2 0 0 0 0 0 0 5. Cl 0 0 1 0 3 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 74.90 2 9.83 C 3- O 4, ( C 3-Cl 5), ( O 4), Cl 5 3 (2) 5.91 ( C 3- O 4), C 3-Cl 5, O 4, (Cl 5) 4 (2) 2.68 ( C 2- C 3), C 3- O 4, C 2, ( O 4) 5 1.26 C 2- C 3, ( C 2- H 6), ( C 3- O 4), O 4 6 1.26 C 2- C 3, ( C 2- H 7), ( C 3- O 4), O 4 7 0.65 ( C 1- C 2), C 2- C 3, ( C 3-Cl 5), Cl 5 8 0.49 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 9 0.46 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 7 10 0.46 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 6 11 0.46 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 10 12 0.46 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 9 13 0.45 ( C 1- C 2), C 2- C 3, ( C 3-Cl 5), C 1 14 0.42 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 15 0.16 C 2- C 3, ( C 2- H 6), ( C 3- O 4), H 6 16 0.16 C 2- C 3, ( C 2- H 7), ( C 3- O 4), H 7 17-18 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0045 1.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.9909 0.9908 c --- 0.9524 0.0000 0.0000 0.0000 0.0000 0.0000 0.7519 0.7481 i --- 0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.2428 2. C t 1.0164 0.0268 1.0035 0.0000 0.0000 0.9766 0.9766 0.0000 0.0000 c 0.9524 --- 0.9640 0.0000 0.0000 0.7120 0.7120 0.0000 0.0000 i 0.0640 --- 0.0395 0.0000 0.0000 0.2646 0.2646 0.0000 0.0000 3. C t 0.0000 1.0035 0.0049 2.0377 0.9497 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9640 --- 1.2760 0.7384 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0395 --- 0.7617 0.2113 0.0000 0.0000 0.0000 0.0000 4. O t 0.0000 0.0000 2.0377 1.9592 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2760 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7617 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. Cl t 0.0000 0.0000 0.9497 0.0000 3.0457 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7384 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2113 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9766 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 c 0.0000 0.7120 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2646 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 c 0.0000 0.7120 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2646 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 c 0.7519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 c 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9908 c 0.7481 i 0.2428 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. O t 0.0000 c 0.0000 i 0.0000 5. Cl t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0046 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9890 3.2004 0.7886 2. C 3.9732 3.3404 0.6328 3. C 3.9909 2.9784 1.0125 4. O 2.0377 1.2760 0.7617 5. Cl 0.9497 0.7384 0.2113 6. H 0.9766 0.7120 0.2646 7. H 0.9766 0.7120 0.2646 8. H 0.9909 0.7519 0.2390 9. H 0.9908 0.7481 0.2428 10. H 0.9908 0.7481 0.2428 $NRTSTR STR ! Wgt = 74.90% LONE 4 2 5 3 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 6 S 2 7 D 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1736824 words Maximum scratch memory used by G09NBO was 48672 words Read Unf file /scratch/webmo-13362/114000/Gau-9276.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H5OCl propionyl chloride NAtoms= 10 NBasis= 89 NBsUse= 89 ICharg= 0 Multip= 1 NE= 48 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= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -652.761536481 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C3H5Cl1O1\BESSELMAN\25-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C3H5OCl propionyl chloride\\0,1\C\C,1,1.52852249\C,2,1.50986801,1,1 12.4803844\O,3,1.18767814,2,128.1170946,1,0.,0\Cl,3,1.837725309,2,111. 7887713,1,180.,0\H,2,1.097166971,1,111.9839058,3,120.8685602,0\H,2,1.0 97166971,1,111.9839058,3,-120.8685602,0\H,1,1.094394412,2,109.8973174, 3,180.,0\H,1,1.093853476,2,111.1683319,3,-60.03854258,0\H,1,1.09385347 6,2,111.1683319,3,60.03854258,0\\Version=EM64L-G09RevD.01\State=1-A'\H F=-652.7615365\RMSD=6.785e-09\Dipole=-1.0297974,0.,-0.5822554\Quadrupo le=-0.6459296,1.2465111,-0.6005814,0.,1.1186142,0.\PG=CS [SG(C3H1Cl1O1 ),X(H4)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:30:00 2017.