Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385047/Gau-153523.inp" -scrdir="/scratch/webmo-1704971/385047/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 153524. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------- 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 1.52534 B2 1.50452 B3 1.17943 B4 1.83771 B5 1.09393 B6 1.09393 B7 1.09122 B8 1.09052 B9 1.09052 A1 113.09414 A2 128.43409 A3 111.71605 A4 111.98534 A5 111.98534 A6 109.77356 A7 111.2732 A8 111.2732 D1 0. D2 180. D3 120.95381 D4 -120.95381 D5 180. D6 -60.10044 D7 60.10044 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 1.525338 3 6 0 1.383949 0.000000 2.115475 4 8 0 2.420732 0.000000 1.553208 5 17 0 1.339752 0.000000 3.952651 6 1 0 -0.521744 0.869916 1.934873 7 1 0 -0.521744 -0.869916 1.934873 8 1 0 -1.026882 0.000000 -0.369165 9 1 0 0.506561 0.880952 -0.395656 10 1 0 0.506561 -0.880952 -0.395656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525338 0.000000 3 C 2.527953 1.504518 0.000000 4 O 2.876178 2.420892 1.179433 0.000000 5 Cl 4.173534 2.772505 1.837708 2.631700 0.000000 6 H 2.184652 1.093933 2.102626 3.092020 2.879818 7 H 2.184652 1.093933 2.102626 3.092020 2.879818 8 H 1.091224 2.154908 3.462014 3.947349 4.927378 9 H 1.090515 2.173223 2.802082 2.870226 4.514206 10 H 1.090515 2.173223 2.802082 2.870226 4.514206 6 7 8 9 10 6 H 0.000000 7 H 1.739832 0.000000 8 H 2.514063 2.514063 0.000000 9 H 2.547332 3.091006 1.768679 0.000000 10 H 3.091006 2.547332 1.768679 1.761904 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 -2.301934 -0.685579 -0.000000 2 6 0 -0.794471 -0.918411 -0.000000 3 6 0 -0.000000 0.359240 0.000000 4 8 0 -0.397420 1.469700 0.000000 5 17 0 1.808901 0.035130 0.000000 6 1 0 -0.469375 -1.496553 0.869916 7 1 0 -0.469375 -1.496553 -0.869916 8 1 0 -2.823519 -1.644077 -0.000000 9 1 0 -2.615631 -0.124560 0.880952 10 1 0 -2.615631 -0.124560 -0.880952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8075503 2.3305145 1.8853635 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9107639788 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= 173 RedAO= T EigKep= 3.91D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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') (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") (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=171020780. 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. SCF Done: E(RB3LYP) = -652.857430546 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0029 ********************************************************************** 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') (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') (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 -- -101.55314 -19.16700 -10.33088 -10.21612 -10.18514 Alpha occ. eigenvalues -- -9.46761 -7.23113 -7.22346 -7.22226 -1.11203 Alpha occ. eigenvalues -- -0.85293 -0.80539 -0.68224 -0.56088 -0.50987 Alpha occ. eigenvalues -- -0.50150 -0.48201 -0.43237 -0.41487 -0.39859 Alpha occ. eigenvalues -- -0.38023 -0.32872 -0.32473 -0.30747 Alpha virt. eigenvalues -- -0.04994 -0.00796 -0.00191 0.01983 0.03353 Alpha virt. eigenvalues -- 0.03585 0.05576 0.06977 0.07143 0.07500 Alpha virt. eigenvalues -- 0.08155 0.10171 0.10806 0.11224 0.12525 Alpha virt. eigenvalues -- 0.14050 0.14867 0.15539 0.17432 0.18425 Alpha virt. eigenvalues -- 0.20187 0.20817 0.22194 0.25033 0.26139 Alpha virt. eigenvalues -- 0.26496 0.27277 0.29811 0.31670 0.36571 Alpha virt. eigenvalues -- 0.36904 0.39941 0.41610 0.42126 0.43828 Alpha virt. eigenvalues -- 0.45853 0.46731 0.47510 0.48041 0.48356 Alpha virt. eigenvalues -- 0.50062 0.51867 0.55489 0.58093 0.59977 Alpha virt. eigenvalues -- 0.60610 0.61629 0.62266 0.67896 0.69344 Alpha virt. eigenvalues -- 0.69361 0.72558 0.76411 0.78101 0.80846 Alpha virt. eigenvalues -- 0.82867 0.85234 0.87749 0.92864 1.01999 Alpha virt. eigenvalues -- 1.02379 1.06742 1.08289 1.12212 1.15064 Alpha virt. eigenvalues -- 1.16354 1.16781 1.19609 1.20544 1.23391 Alpha virt. eigenvalues -- 1.27130 1.30539 1.43278 1.44588 1.52896 Alpha virt. eigenvalues -- 1.58971 1.66161 1.69390 1.70484 1.76068 Alpha virt. eigenvalues -- 1.76822 1.87610 1.94774 1.94942 2.07320 Alpha virt. eigenvalues -- 2.12413 2.13786 2.23265 2.25176 2.27815 Alpha virt. eigenvalues -- 2.28149 2.31605 2.33475 2.35908 2.38049 Alpha virt. eigenvalues -- 2.39527 2.41811 2.46280 2.48774 2.48962 Alpha virt. eigenvalues -- 2.53741 2.60299 2.62443 2.64353 2.68570 Alpha virt. eigenvalues -- 2.75145 2.79795 2.82542 2.86388 2.98016 Alpha virt. eigenvalues -- 3.18895 3.19360 3.22604 3.28367 3.28674 Alpha virt. eigenvalues -- 3.31975 3.34699 3.38503 3.39664 3.43019 Alpha virt. eigenvalues -- 3.44444 3.52367 3.55613 3.57762 3.60715 Alpha virt. eigenvalues -- 3.71198 3.86412 4.18335 4.21285 4.21809 Alpha virt. eigenvalues -- 4.31478 4.48197 5.03139 5.18755 5.97051 Alpha virt. eigenvalues -- 6.76076 6.80138 7.00208 7.15512 7.17757 Alpha virt. eigenvalues -- 9.79784 23.87982 23.92249 24.03032 25.84162 Alpha virt. eigenvalues -- 26.00548 26.96111 49.94809 215.79212 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55314 -19.16700 -10.33088 -10.21612 -10.18514 1 1 C 1S -0.00000 0.00000 -0.00001 0.00220 0.56296 2 2S 0.00000 -0.00000 0.00002 0.00171 0.46310 3 2PX 0.00000 -0.00000 0.00005 0.00035 0.00037 4 2PY 0.00000 -0.00007 0.00016 -0.00008 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 0.00000 -0.00035 0.00099 0.02025 7 3PX -0.00003 -0.00001 -0.00047 -0.00015 -0.00113 8 3PY -0.00002 0.00048 -0.00095 0.00004 0.00037 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00013 0.00176 0.00247 0.00625 -0.00849 11 4PX 0.00007 0.00067 0.00059 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-0.00001 -0.00063 -0.00210 -0.00000 0.00002 169 2S -0.00060 -0.00450 -0.00775 -0.00004 0.00012 170 3S -0.00173 -0.00655 -0.00455 -0.00003 -0.00012 171 4PX 0.00001 0.00005 0.00003 -0.00000 0.00000 172 4PY 0.00005 0.00047 0.00010 0.00000 0.00004 173 4PZ -0.00001 -0.00013 -0.00016 -0.00000 0.00001 161 162 163 164 165 161 4PZ 0.00031 162 9 H 1S 0.00003 0.08305 163 2S 0.00033 0.08208 0.16324 164 3S 0.00014 0.01351 0.04111 0.02269 165 4PX -0.00000 0.00000 0.00000 0.00000 0.00040 166 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 168 10 H 1S 0.00003 -0.00001 -0.00057 -0.00207 -0.00000 169 2S 0.00033 -0.00057 -0.00391 -0.00748 -0.00000 170 3S 0.00014 -0.00207 -0.00748 -0.00576 -0.00000 171 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 172 4PY 0.00002 0.00000 0.00000 0.00000 -0.00000 173 4PZ 0.00000 0.00005 0.00045 -0.00002 0.00000 166 167 168 169 170 166 4PY 0.00063 167 4PZ 0.00000 0.00101 168 10 H 1S 0.00000 0.00005 0.08305 169 2S 0.00000 0.00045 0.08208 0.16324 170 3S 0.00000 -0.00002 0.01351 0.04111 0.02269 171 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 172 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 173 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 171 172 173 171 4PX 0.00040 172 4PY 0.00000 0.00063 173 4PZ -0.00000 -0.00000 0.00101 Gross orbital populations: 1 1 1 C 1S 1.10313 2 2S 0.88550 3 2PX 0.20681 4 2PY 0.22652 5 2PZ 0.22758 6 3S 0.74379 7 3PX 0.48430 8 3PY 0.49641 9 3PZ 0.49810 10 4S 0.45389 11 4PX 0.23699 12 4PY 0.30691 13 4PZ 0.32693 14 5S 0.18515 15 5PX 0.00070 16 5PY 0.01306 17 5PZ 0.01554 18 6D 0 0.00263 19 6D+1 0.00155 20 6D-1 0.00276 21 6D+2 0.00278 22 6D-2 0.00242 23 7D 0 0.00451 24 7D+1 0.01430 25 7D-1 0.00532 26 7D+2 0.00871 27 7D-2 0.01231 28 2 C 1S 1.10320 29 2S 0.88539 30 2PX 0.21552 31 2PY 0.21031 32 2PZ 0.22695 33 3S 0.75280 34 3PX 0.50822 35 3PY 0.49164 36 3PZ 0.50514 37 4S 0.42471 38 4PX 0.22724 39 4PY 0.26097 40 4PZ 0.28584 41 5S -0.08352 42 5PX 0.00771 43 5PY -0.00219 44 5PZ 0.00759 45 6D 0 0.00267 46 6D+1 0.00211 47 6D-1 0.00275 48 6D+2 0.00268 49 6D-2 0.00402 50 7D 0 0.00714 51 7D+1 0.02220 52 7D-1 0.00898 53 7D+2 0.01618 54 7D-2 0.03046 55 3 C 1S 1.10389 56 2S 0.88466 57 2PX 0.18344 58 2PY 0.26628 59 2PZ 0.14906 60 3S 0.81358 61 3PX 0.45232 62 3PY 0.50762 63 3PZ 0.35411 64 4S 0.29148 65 4PX 0.08403 66 4PY 0.02069 67 4PZ 0.20983 68 5S 0.07831 69 5PX 0.11306 70 5PY 0.03098 71 5PZ 0.02850 72 6D 0 0.00268 73 6D+1 0.00165 74 6D-1 0.00652 75 6D+2 0.01239 76 6D-2 0.01312 77 7D 0 0.00240 78 7D+1 0.02592 79 7D-1 0.04455 80 7D+2 0.09938 81 7D-2 0.08127 82 4 O 1S 1.08395 83 2S 0.90902 84 2PX 0.36403 85 2PY 0.33051 86 2PZ 0.27526 87 3S 1.02412 88 3PX 0.73710 89 3PY 0.68051 90 3PZ 0.58661 91 4S 0.88788 92 4PX 0.53255 93 4PY 0.34788 94 4PZ 0.46985 95 5S 0.02324 96 5PX 0.00582 97 5PY -0.00585 98 5PZ 0.00263 99 6D 0 0.00056 100 6D+1 0.00011 101 6D-1 0.00078 102 6D+2 0.00133 103 6D-2 0.00117 104 7D 0 0.00162 105 7D+1 0.00146 106 7D-1 0.01298 107 7D+2 0.00685 108 7D-2 0.00863 109 5 Cl 1S 0.77729 110 2S 1.18768 111 3S 0.89282 112 4S 1.09041 113 5S 1.01701 114 6S 1.04722 115 7S -0.20963 116 7PX -0.01510 117 7PY -0.04715 118 7PZ -0.03502 119 8PX 1.55162 120 8PY 1.54296 121 8PZ 1.54424 122 9PX 0.41346 123 9PY 0.42944 124 9PZ 0.42724 125 10PX 0.30802 126 10PY 0.39959 127 10PZ 0.38413 128 11PX 0.78839 129 11PY 1.05852 130 11PZ 1.03241 131 12PX 0.24936 132 12PY 0.53887 133 12PZ 0.53002 134 13D 0 0.00090 135 13D+1 0.00064 136 13D-1 0.00004 137 13D+2 0.00253 138 13D-2 0.00083 139 14D 0 0.00675 140 14D+1 0.00678 141 14D-1 0.00058 142 14D+2 0.01711 143 14D-2 0.00726 144 6 H 1S 0.27619 145 2S 0.49351 146 3S 0.05569 147 4PX 0.00550 148 4PY 0.00848 149 4PZ 0.01149 150 7 H 1S 0.27619 151 2S 0.49351 152 3S 0.05569 153 4PX 0.00550 154 4PY 0.00848 155 4PZ 0.01149 156 8 H 1S 0.27928 157 2S 0.49374 158 3S 0.07733 159 4PX 0.00744 160 4PY 0.01226 161 4PZ 0.00511 162 9 H 1S 0.27934 163 2S 0.49180 164 3S 0.06814 165 4PX 0.00553 166 4PY 0.00790 167 4PZ 0.01142 168 10 H 1S 0.27934 169 2S 0.49180 170 3S 0.06814 171 4PX 0.00553 172 4PY 0.00790 173 4PZ 0.01142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286569 -0.031156 0.102261 -0.038138 -0.020809 -0.038175 2 C -0.031156 5.326874 0.141350 -0.010934 -0.013589 0.417021 3 C 0.102261 0.141350 5.072543 0.387627 0.229571 -0.035491 4 O -0.038138 -0.010934 0.387627 8.027409 -0.069770 -0.002347 5 Cl -0.020809 -0.013589 0.229571 -0.069770 16.823023 -0.000926 6 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 0.547230 7 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 -0.033088 8 H 0.394333 -0.037764 0.018346 0.000697 -0.000339 -0.004305 9 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 -0.005620 10 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 0.006559 7 8 9 10 1 C -0.038175 0.394333 0.425952 0.425952 2 C 0.417021 -0.037764 -0.041059 -0.041059 3 C -0.035491 0.018346 -0.009495 -0.009495 4 O -0.002347 0.000697 -0.000803 -0.000803 5 Cl -0.000926 -0.000339 0.000500 0.000500 6 H -0.033088 -0.004305 -0.005620 0.006559 7 H 0.547230 -0.004305 0.006559 -0.005620 8 H -0.004305 0.563381 -0.027445 -0.027445 9 H 0.006559 -0.027445 0.544415 -0.028872 10 H -0.005620 -0.027445 -0.028872 0.544415 Mulliken charges: 1 1 C -0.468613 2 C -0.126705 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 6 H 0.149143 7 H 0.149143 8 H 0.124846 9 H 0.135869 10 H 0.135869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072029 2 C 0.171580 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 Electronic spatial extent (au): = 623.0146 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8148 Y= -2.4809 Z= -0.0000 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8133 YY= -39.5944 ZZ= -36.2377 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0685 YY= -1.7126 ZZ= 1.6441 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7837 YYY= -3.1182 ZZZ= -0.0000 XYY= 0.7141 XXY= -0.4168 XXZ= -0.0000 XZZ= -0.0334 YZZ= 1.2737 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.1176 YYYY= -193.2750 ZZZZ= -51.9348 XXXY= -42.5395 XXXZ= 0.0000 YYYX= -37.9152 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -128.1501 XXZZ= -105.7328 YYZZ= -38.4314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.6308 N-N= 2.119107639788D+02 E-N=-1.967429850889D+03 KE= 6.509825830190D+02 Symmetry A' KE= 5.974224863467D+02 Symmetry A" KE= 5.356009667234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.553141 137.005304 2 O -19.167002 29.126772 3 O -10.330880 15.959401 4 O -10.216118 15.955342 5 O -10.185135 15.955143 6 O -9.467614 21.496550 7 O -7.231127 20.535541 8 O -7.223464 20.548927 9 O -7.222264 20.550863 10 O -1.112034 2.760086 11 O -0.852930 2.597314 12 O -0.805391 1.782148 13 O -0.682243 1.569014 14 O -0.560882 2.058551 15 O -0.509869 1.654195 16 O -0.501504 1.091593 17 O -0.482008 2.194168 18 O -0.432369 1.583568 19 O -0.414870 1.428876 20 O -0.398587 1.238762 21 O -0.380225 1.205918 22 O -0.328716 2.350042 23 O -0.324729 2.310697 24 O -0.307474 2.532515 25 V -0.049942 1.936885 26 V -0.007963 0.613894 27 V -0.001914 1.700986 28 V 0.019834 0.402944 29 V 0.033532 0.329806 30 V 0.035850 0.352758 31 V 0.055759 0.377996 32 V 0.069770 0.241899 33 V 0.071433 0.314890 34 V 0.074996 0.341103 35 V 0.081551 0.292629 36 V 0.101712 0.586362 37 V 0.108060 0.465437 38 V 0.112244 0.323428 39 V 0.125248 0.350049 40 V 0.140502 0.588258 41 V 0.148672 0.716233 42 V 0.155393 0.601764 43 V 0.174324 0.667480 44 V 0.184247 0.787858 45 V 0.201865 0.912844 46 V 0.208172 0.905257 47 V 0.221943 0.840841 48 V 0.250330 1.005590 49 V 0.261392 1.106006 50 V 0.264958 0.672374 51 V 0.272770 0.994919 52 V 0.298109 0.888553 53 V 0.316697 0.840027 54 V 0.365710 1.303646 55 V 0.369038 0.895825 56 V 0.399408 1.160190 57 V 0.416097 1.256355 58 V 0.421258 1.327006 59 V 0.438279 1.622556 60 V 0.458532 1.316277 61 V 0.467312 1.646459 62 V 0.475101 1.776229 63 V 0.480408 1.670094 64 V 0.483559 1.234721 65 V 0.500617 1.489313 66 V 0.518675 1.880400 67 V 0.554892 1.492373 68 V 0.580934 1.725125 69 V 0.599767 1.588123 70 V 0.606097 2.090905 71 V 0.616290 1.555561 72 V 0.622656 1.738587 73 V 0.678962 1.863096 74 V 0.693435 1.466443 75 V 0.693609 1.945496 76 V 0.725585 2.048728 77 V 0.764108 2.491353 78 V 0.781013 1.875451 79 V 0.808458 2.015635 80 V 0.828675 1.565327 81 V 0.852343 1.624999 82 V 0.877488 1.965580 83 V 0.928637 1.604859 84 V 1.019987 1.641864 85 V 1.023790 2.184133 86 V 1.067422 2.055892 87 V 1.082891 2.186570 88 V 1.122115 2.786918 89 V 1.150644 2.077691 90 V 1.163540 1.898103 91 V 1.167815 2.390197 92 V 1.196089 2.408928 93 V 1.205435 3.016576 94 V 1.233915 2.753226 95 V 1.271300 2.293956 96 V 1.305391 2.478150 97 V 1.432783 3.020929 98 V 1.445879 2.100913 99 V 1.528962 3.146233 100 V 1.589712 2.395001 101 V 1.661607 3.386320 102 V 1.693896 2.407998 103 V 1.704837 2.596442 104 V 1.760683 2.982132 105 V 1.768220 3.339285 106 V 1.876098 3.085460 107 V 1.947740 2.895968 108 V 1.949419 3.399360 109 V 2.073203 3.443547 110 V 2.124127 3.726008 111 V 2.137860 3.852190 112 V 2.232647 4.586970 113 V 2.251759 5.171965 114 V 2.278145 3.997789 115 V 2.281494 7.588986 116 V 2.316046 4.531186 117 V 2.334746 4.314579 118 V 2.359080 6.368493 119 V 2.380489 5.322274 120 V 2.395268 5.345447 121 V 2.418109 3.313439 122 V 2.462795 4.007746 123 V 2.487740 5.534166 124 V 2.489624 5.861906 125 V 2.537414 4.323390 126 V 2.602994 4.140179 127 V 2.624434 4.865248 128 V 2.643530 5.285270 129 V 2.685703 5.276613 130 V 2.751451 4.290142 131 V 2.797953 4.702479 132 V 2.825415 4.901809 133 V 2.863882 5.912043 134 V 2.980161 6.164680 135 V 3.188950 5.839027 136 V 3.193600 6.153330 137 V 3.226043 6.569039 138 V 3.283666 6.262650 139 V 3.286744 5.303369 140 V 3.319745 5.397707 141 V 3.346985 5.250717 142 V 3.385032 5.223127 143 V 3.396640 5.660118 144 V 3.430192 5.977383 145 V 3.444442 5.180582 146 V 3.523671 5.310059 147 V 3.556128 6.123772 148 V 3.577621 6.211634 149 V 3.607154 5.521893 150 V 3.711980 5.739130 151 V 3.864117 6.355987 152 V 4.183347 6.225926 153 V 4.212851 6.292513 154 V 4.218088 6.291938 155 V 4.314776 7.044059 156 V 4.481974 7.440967 157 V 5.031386 11.793274 158 V 5.187545 11.816541 159 V 5.970510 12.429762 160 V 6.760759 10.204776 161 V 6.801383 10.245985 162 V 7.002075 10.460718 163 V 7.155120 10.629290 164 V 7.177568 10.679686 165 V 9.797837 37.231996 166 V 23.879820 60.299121 167 V 23.922485 60.378141 168 V 24.030315 60.398466 169 V 25.841616 44.048652 170 V 26.005480 44.415556 171 V 26.961106 46.659838 172 V 49.948092 123.685755 173 V 215.792122 553.154231 Total kinetic energy from orbitals= 6.509825830190D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H5OCl propionyl chloride Storage needed: 90689 in NPA, 120370 in NBO (********** available) GSVD: LWork= 9129 too small for GESVD, short by 31571 words or 31571 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.04459 2 C 1 S Val( 2S) 1.08830 -0.27385 3 C 1 S Ryd( 3S) 0.00132 0.75507 4 C 1 S Ryd( 4S) 0.00019 0.79921 5 C 1 S Ryd( 5S) 0.00000 23.21780 6 C 1 px Val( 2p) 1.04685 -0.10857 7 C 1 px Ryd( 4p) 0.00171 0.50631 8 C 1 px Ryd( 3p) 0.00033 0.25262 9 C 1 px Ryd( 5p) 0.00014 3.11025 10 C 1 py Val( 2p) 1.20948 -0.11187 11 C 1 py Ryd( 4p) 0.00288 0.58049 12 C 1 py Ryd( 3p) 0.00012 0.25255 13 C 1 py Ryd( 5p) 0.00003 3.20069 14 C 1 pz Val( 2p) 1.21842 -0.11404 15 C 1 pz Ryd( 4p) 0.00114 0.50675 16 C 1 pz Ryd( 3p) 0.00009 0.21955 17 C 1 pz Ryd( 5p) 0.00001 3.14483 18 C 1 dxy Ryd( 3d) 0.00062 1.78296 19 C 1 dxy Ryd( 4d) 0.00009 2.78320 20 C 1 dxz Ryd( 3d) 0.00026 1.69046 21 C 1 dxz Ryd( 4d) 0.00010 2.66782 22 C 1 dyz Ryd( 3d) 0.00145 1.82699 23 C 1 dyz Ryd( 4d) 0.00002 2.86223 24 C 1 dx2y2 Ryd( 3d) 0.00091 1.89317 25 C 1 dx2y2 Ryd( 4d) 0.00004 2.91789 26 C 1 dz2 Ryd( 3d) 0.00135 1.83457 27 C 1 dz2 Ryd( 4d) 0.00007 2.86193 28 C 2 S Cor( 1S) 1.99913 -10.07509 29 C 2 S Val( 2S) 1.05718 -0.28170 30 C 2 S Ryd( 3S) 0.00149 0.92377 31 C 2 S Ryd( 4S) 0.00043 1.05594 32 C 2 S Ryd( 5S) 0.00000 22.99365 33 C 2 px Val( 2p) 1.07824 -0.13321 34 C 2 px Ryd( 3p) 0.00291 0.56798 35 C 2 px Ryd( 4p) 0.00034 0.79939 36 C 2 px Ryd( 5p) 0.00017 2.72234 37 C 2 py Val( 2p) 1.12013 -0.14421 38 C 2 py Ryd( 3p) 0.00135 0.48162 39 C 2 py Ryd( 4p) 0.00027 0.64383 40 C 2 py Ryd( 5p) 0.00008 2.76862 41 C 2 pz Val( 2p) 1.21940 -0.13587 42 C 2 pz Ryd( 4p) 0.00149 0.56512 43 C 2 pz Ryd( 3p) 0.00019 0.53882 44 C 2 pz Ryd( 5p) 0.00003 2.84407 45 C 2 dxy Ryd( 3d) 0.00176 1.52435 46 C 2 dxy Ryd( 4d) 0.00026 3.27215 47 C 2 dxz Ryd( 3d) 0.00124 1.28792 48 C 2 dxz Ryd( 4d) 0.00017 3.01581 49 C 2 dyz Ryd( 3d) 0.00089 1.40025 50 C 2 dyz Ryd( 4d) 0.00012 3.21367 51 C 2 dx2y2 Ryd( 3d) 0.00119 1.54827 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.27700 53 C 2 dz2 Ryd( 3d) 0.00167 1.49522 54 C 2 dz2 Ryd( 4d) 0.00002 3.21211 55 C 3 S Cor( 1S) 1.99929 -10.22128 56 C 3 S Val( 2S) 0.90575 -0.26330 57 C 3 S Ryd( 3S) 0.00672 0.69789 58 C 3 S Ryd( 4S) 0.00027 0.96959 59 C 3 S Ryd( 5S) 0.00003 22.68228 60 C 3 px Val( 2p) 0.87768 -0.16071 61 C 3 px Ryd( 4p) 0.00585 0.97435 62 C 3 px Ryd( 3p) 0.00112 0.52003 63 C 3 px Ryd( 5p) 0.00039 2.52960 64 C 3 py Val( 2p) 0.83876 -0.03292 65 C 3 py Ryd( 4p) 0.02173 0.85083 66 C 3 py Ryd( 3p) 0.00047 0.45686 67 C 3 py Ryd( 5p) 0.00025 2.78925 68 C 3 pz Val( 2p) 0.74584 -0.16939 69 C 3 pz Ryd( 4p) 0.00225 0.66936 70 C 3 pz Ryd( 3p) 0.00060 0.38443 71 C 3 pz Ryd( 5p) 0.00008 2.40686 72 C 3 dxy Ryd( 3d) 0.00193 2.67052 73 C 3 dxy Ryd( 4d) 0.00028 3.18361 74 C 3 dxz Ryd( 3d) 0.00131 1.99686 75 C 3 dxz Ryd( 4d) 0.00043 2.64989 76 C 3 dyz Ryd( 3d) 0.00124 2.34087 77 C 3 dyz Ryd( 4d) 0.00009 2.74979 78 C 3 dx2y2 Ryd( 3d) 0.00216 2.67404 79 C 3 dx2y2 Ryd( 4d) 0.00021 3.39309 80 C 3 dz2 Ryd( 3d) 0.00052 2.25343 81 C 3 dz2 Ryd( 4d) 0.00029 2.96894 82 O 4 S Cor( 1S) 1.99969 -18.88036 83 O 4 S Val( 2S) 1.68410 -0.94500 84 O 4 S Ryd( 3S) 0.00203 0.95526 85 O 4 S Ryd( 4S) 0.00013 1.10781 86 O 4 S Ryd( 5S) 0.00000 49.48441 87 O 4 px Val( 2p) 1.74238 -0.31167 88 O 4 px Ryd( 3p) 0.00599 0.56198 89 O 4 px Ryd( 4p) 0.00011 1.01211 90 O 4 px Ryd( 5p) 0.00002 5.10667 91 O 4 py Val( 2p) 1.65486 -0.37041 92 O 4 py Ryd( 3p) 0.00118 0.54764 93 O 4 py Ryd( 4p) 0.00016 1.10922 94 O 4 py Ryd( 5p) 0.00012 5.59817 95 O 4 pz Val( 2p) 1.38514 -0.29490 96 O 4 pz Ryd( 3p) 0.00173 0.46819 97 O 4 pz Ryd( 4p) 0.00004 0.93024 98 O 4 pz Ryd( 5p) 0.00001 4.94336 99 O 4 dxy Ryd( 3d) 0.00749 1.77483 100 O 4 dxy Ryd( 4d) 0.00008 6.92346 101 O 4 dxz Ryd( 3d) 0.00071 1.47412 102 O 4 dxz Ryd( 4d) 0.00000 6.70275 103 O 4 dyz Ryd( 3d) 0.00601 1.53973 104 O 4 dyz Ryd( 4d) 0.00005 6.81213 105 O 4 dx2y2 Ryd( 3d) 0.00726 1.86888 106 O 4 dx2y2 Ryd( 4d) 0.00003 6.93044 107 O 4 dz2 Ryd( 3d) 0.00268 1.67328 108 O 4 dz2 Ryd( 4d) 0.00001 6.80265 109 Cl 5 S Cor( 1S) 2.00000 -100.24838 110 Cl 5 S Cor( 2S) 1.99976 -10.49897 111 Cl 5 S Val( 3S) 1.88986 -0.99551 112 Cl 5 S Ryd( 5S) 0.00083 1.44773 113 Cl 5 S Ryd( 4S) 0.00028 1.06101 114 Cl 5 S Ryd( 6S) 0.00000 16.54888 115 Cl 5 S Ryd( 7S) 0.00000 208.29317 116 Cl 5 px Cor( 2p) 1.99994 -7.22596 117 Cl 5 px Val( 3p) 1.36077 -0.28868 118 Cl 5 px Ryd( 4p) 0.00286 0.36629 119 Cl 5 px Ryd( 5p) 0.00011 0.58902 120 Cl 5 px Ryd( 6p) 0.00004 3.64414 121 Cl 5 px Ryd( 7p) 0.00000 24.91523 122 Cl 5 py Cor( 2p) 1.99999 -7.21890 123 Cl 5 py Val( 3p) 1.95266 -0.32179 124 Cl 5 py Ryd( 4p) 0.00096 0.39828 125 Cl 5 py Ryd( 5p) 0.00017 0.70364 126 Cl 5 py Ryd( 6p) 0.00001 3.03419 127 Cl 5 py Ryd( 7p) 0.00000 24.77127 128 Cl 5 pz Cor( 2p) 1.99999 -7.21992 129 Cl 5 pz Val( 3p) 1.90018 -0.32451 130 Cl 5 pz Ryd( 4p) 0.00053 0.38444 131 Cl 5 pz Ryd( 5p) 0.00008 0.66530 132 Cl 5 pz Ryd( 6p) 0.00000 2.89199 133 Cl 5 pz Ryd( 7p) 0.00000 24.72594 134 Cl 5 dxy Ryd( 3d) 0.00172 0.90470 135 Cl 5 dxy Ryd( 4d) 0.00001 2.59238 136 Cl 5 dxz Ryd( 3d) 0.00209 0.64560 137 Cl 5 dxz Ryd( 4d) 0.00004 2.45531 138 Cl 5 dyz Ryd( 3d) 0.00023 0.52992 139 Cl 5 dyz Ryd( 4d) 0.00002 2.32950 140 Cl 5 dx2y2 Ryd( 3d) 0.00492 0.89308 141 Cl 5 dx2y2 Ryd( 4d) 0.00006 2.58214 142 Cl 5 dz2 Ryd( 3d) 0.00168 0.66352 143 Cl 5 dz2 Ryd( 4d) 0.00002 2.44609 144 H 6 S Val( 1S) 0.76052 0.00592 145 H 6 S Ryd( 2S) 0.00105 0.60291 146 H 6 S Ryd( 3S) 0.00010 2.17106 147 H 6 px Ryd( 2p) 0.00017 2.13777 148 H 6 py Ryd( 2p) 0.00016 2.25637 149 H 6 pz Ryd( 2p) 0.00018 2.48743 150 H 7 S Val( 1S) 0.76052 0.00592 151 H 7 S Ryd( 2S) 0.00105 0.60291 152 H 7 S Ryd( 3S) 0.00010 2.17106 153 H 7 px Ryd( 2p) 0.00017 2.13777 154 H 7 py Ryd( 2p) 0.00016 2.25637 155 H 7 pz Ryd( 2p) 0.00018 2.48743 156 H 8 S Val( 1S) 0.79175 0.01589 157 H 8 S Ryd( 2S) 0.00058 0.64543 158 H 8 S Ryd( 3S) 0.00011 2.09081 159 H 8 px Ryd( 2p) 0.00017 2.22720 160 H 8 py Ryd( 2p) 0.00019 2.60088 161 H 8 pz Ryd( 2p) 0.00010 1.91590 162 H 9 S Val( 1S) 0.78845 0.02228 163 H 9 S Ryd( 2S) 0.00085 0.71570 164 H 9 S Ryd( 3S) 0.00011 2.04586 165 H 9 px Ryd( 2p) 0.00015 2.12351 166 H 9 py Ryd( 2p) 0.00015 2.15750 167 H 9 pz Ryd( 2p) 0.00019 2.49812 168 H 10 S Val( 1S) 0.78845 0.02228 169 H 10 S Ryd( 2S) 0.00085 0.71570 170 H 10 S Ryd( 3S) 0.00011 2.04586 171 H 10 px Ryd( 2p) 0.00015 2.12351 172 H 10 py Ryd( 2p) 0.00015 2.15750 173 H 10 pz Ryd( 2p) 0.00019 2.49812 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom Cl 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57526 1.99937 4.56306 0.01284 6.57526 C 2 -0.49030 1.99913 4.47495 0.01622 6.49030 C 3 0.58448 1.99929 3.36802 0.04821 5.41552 O 4 -0.50203 1.99969 6.46649 0.03584 8.50203 Cl 5 -0.11981 9.99968 7.10347 0.01666 17.11981 H 6 0.23781 0.00000 0.76052 0.00167 0.76219 H 7 0.23781 0.00000 0.76052 0.00167 0.76219 H 8 0.20711 0.00000 0.79175 0.00115 0.79289 H 9 0.21010 0.00000 0.78845 0.00145 0.78990 H 10 0.21010 0.00000 0.78845 0.00145 0.78990 ======================================================================= * Total * 0.00000 17.99716 29.86569 0.13714 48.00000 Natural Population -------------------------------------------------------- Core 17.99716 ( 99.9842% of 18) Valence 29.86569 ( 99.5523% of 30) Natural Minimal Basis 47.86286 ( 99.7143% of 48) Natural Rydberg Basis 0.13714 ( 0.2857% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.47)4p( 0.01) C 2 [core]2S( 1.06)2p( 3.42)3d( 0.01) C 3 [core]2S( 0.91)2p( 2.46)3S( 0.01)3d( 0.01)4p( 0.03) O 4 [core]2S( 1.68)2p( 4.78)3p( 0.01)3d( 0.02) Cl 5 [core]3S( 1.89)3p( 5.21)3d( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.15433 0.84567 9 11 0 4 3 3 0.20 2(2) 1.90 46.69914 1.30086 9 11 0 4 1 2 0.94 3(3) 1.90 47.15433 0.84567 9 11 0 4 3 3 0.20 4(1) 1.80 47.15433 0.84567 9 11 0 4 1 3 0.20 5(2) 1.80 46.69914 1.30086 9 11 0 4 1 2 0.94 6(3) 1.80 47.15433 0.84567 9 11 0 4 1 3 0.20 7(1) 1.70 47.43578 0.56422 9 10 0 5 0 2 0.20 8(2) 1.70 47.43578 0.56422 9 10 0 5 0 2 0.20 9(1) 1.60 47.43578 0.56422 9 10 0 5 0 2 0.20 10(2) 1.60 47.43578 0.56422 9 10 0 5 0 2 0.20 11(1) 1.50 47.43578 0.56422 9 10 0 5 0 2 0.20 12(2) 1.50 47.43578 0.56422 9 10 0 5 0 2 0.20 13(1) 1.70 47.43578 0.56422 9 10 0 5 0 2 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99716 ( 99.984% of 18) Valence Lewis 29.43862 ( 98.129% of 30) ================== ============================ Total Lewis 47.43578 ( 98.825% of 48) ----------------------------------------------------- Valence non-Lewis 0.48694 ( 1.014% of 48) Rydberg non-Lewis 0.07728 ( 0.161% of 48) ================== ============================ Total non-Lewis 0.56422 ( 1.175% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98171) BD ( 1) C 1 - C 2 ( 48.08%) 0.6934* C 1 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0003 0.5372 0.0276 -0.0019 -0.0001 0.8334 -0.0140 -0.0168 -0.0021 -0.1207 0.0146 0.0012 -0.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0057 -0.0006 -0.0000 0.0000 -0.0000 -0.0000 0.0226 0.0006 -0.0159 0.0018 ( 51.92%) 0.7206* C 2 s( 30.06%)p 2.32( 69.85%)d 0.00( 0.08%) -0.0001 0.5478 -0.0224 -0.0050 0.0001 -0.8251 0.0119 0.0098 0.0022 0.1312 0.0160 -0.0038 -0.0015 0.0000 -0.0000 -0.0000 0.0000 -0.0132 0.0010 0.0000 -0.0000 -0.0000 0.0000 0.0174 0.0041 -0.0187 0.0017 2. (1.98520) BD ( 1) C 1 - H 8 ( 60.26%) 0.7763* C 1 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.10%) -0.0001 0.4837 -0.0073 0.0012 0.0001 -0.4220 0.0096 -0.0042 -0.0001 -0.7660 -0.0123 -0.0040 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0184 0.0032 -0.0000 -0.0000 0.0000 -0.0000 -0.0163 -0.0009 -0.0184 0.0025 ( 39.74%) 0.6304* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 0.0094 0.0130 0.0000 3. (1.98876) BD ( 1) C 1 - H 9 ( 60.55%) 0.7782* C 1 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) 0.0000 0.4884 -0.0081 0.0003 -0.0000 -0.2495 0.0137 -0.0020 -0.0008 0.4457 0.0009 0.0002 -0.0006 0.7066 0.0093 0.0032 0.0012 -0.0060 -0.0007 -0.0097 -0.0018 0.0241 -0.0009 -0.0035 -0.0022 0.0158 0.0005 ( 39.45%) 0.6281* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0063 -0.0083 -0.0119 4. (1.98876) BD ( 1) C 1 - H 10 ( 60.55%) 0.7782* C 1 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) 0.0000 0.4884 -0.0081 0.0003 -0.0000 -0.2495 0.0137 -0.0020 -0.0008 0.4457 0.0009 0.0002 -0.0006 -0.7066 -0.0093 -0.0032 -0.0012 -0.0060 -0.0007 0.0097 0.0018 -0.0241 0.0009 -0.0035 -0.0022 0.0158 0.0005 ( 39.45%) 0.6281* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0063 -0.0083 0.0119 5. (1.98437) BD ( 1) C 2 - C 3 ( 50.23%) 0.7088* C 2 s( 25.43%)p 2.93( 74.39%)d 0.01( 0.18%) 0.0001 0.5042 -0.0081 -0.0000 -0.0002 0.4511 -0.0182 -0.0029 -0.0048 0.7349 -0.0033 -0.0040 -0.0029 -0.0000 -0.0000 -0.0000 0.0000 0.0307 0.0022 -0.0000 -0.0000 0.0000 0.0000 -0.0196 0.0020 -0.0204 0.0007 ( 49.77%) 0.7055* C 3 s( 43.89%)p 1.28( 56.07%)d 0.00( 0.04%) 0.0002 0.6624 0.0103 0.0060 0.0008 -0.4095 -0.0037 0.0073 0.0015 -0.6267 0.0093 0.0090 0.0028 0.0000 0.0000 0.0000 0.0000 0.0147 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0025 -0.0004 -0.0065 6. (1.95831) BD ( 1) C 2 - H 6 ( 61.59%) 0.7848* C 2 s( 22.28%)p 3.48( 77.60%)d 0.01( 0.12%) 0.0003 -0.4719 -0.0128 -0.0036 -0.0001 -0.2381 -0.0055 0.0002 0.0017 0.4690 -0.0050 0.0048 0.0025 -0.7064 -0.0129 -0.0031 -0.0029 0.0059 0.0039 -0.0213 0.0016 0.0178 0.0046 0.0039 0.0010 -0.0182 -0.0015 ( 38.41%) 0.6198* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0001 0.0072 -0.0080 0.0114 7. (1.95831) BD ( 1) C 2 - H 7 ( 61.59%) 0.7848* C 2 s( 22.28%)p 3.48( 77.60%)d 0.01( 0.12%) 0.0003 -0.4719 -0.0128 -0.0036 -0.0001 -0.2381 -0.0055 0.0002 0.0017 0.4690 -0.0050 0.0048 0.0025 0.7064 0.0129 0.0031 0.0029 0.0059 0.0039 0.0213 -0.0016 -0.0178 -0.0046 0.0039 0.0010 -0.0182 -0.0015 ( 38.41%) 0.6198* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0001 0.0072 -0.0080 -0.0114 8. (1.99771) BD ( 1) C 3 - O 4 ( 32.91%) 0.5737* C 3 s( 33.65%)p 1.97( 66.21%)d 0.00( 0.14%) 0.0000 0.5770 -0.0595 -0.0024 -0.0023 -0.2497 0.0136 0.0022 0.0055 0.7708 -0.0720 -0.0032 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0112 -0.0106 -0.0123 ( 67.09%) 0.8191* O 4 s( 46.14%)p 1.15( 53.27%)d 0.01( 0.60%) 0.0000 0.6789 -0.0210 -0.0033 -0.0001 0.2698 -0.0077 0.0019 0.0000 -0.6780 0.0110 -0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.0021 -0.0366 -0.0019 9. (1.99165) BD ( 2) C 3 - O 4 ( 32.52%) 0.5703* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 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 0.9988 0.0114 0.0285 -0.0069 0.0000 0.0000 -0.0091 -0.0080 0.0352 0.0099 0.0000 0.0000 0.0000 0.0000 ( 67.48%) 0.8214* O 4 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 0.9976 -0.0164 0.0031 -0.0029 0.0000 0.0000 0.0220 0.0003 -0.0634 -0.0009 0.0000 0.0000 0.0000 0.0000 10. (1.98407) BD ( 1) C 3 -Cl 5 ( 41.40%) 0.6434* C 3 s( 22.64%)p 3.41( 77.17%)d 0.01( 0.18%) -0.0000 0.4746 0.0340 -0.0073 -0.0002 0.8747 0.0150 -0.0264 0.0164 -0.0705 -0.0191 0.0125 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0014 0.0000 0.0000 0.0000 0.0000 0.0339 -0.0041 -0.0202 0.0126 ( 58.60%) 0.7655*Cl 5 s( 13.79%)p 6.21( 85.63%)d 0.04( 0.57%) 0.0000 0.0001 0.3706 0.0250 -0.0001 0.0000 -0.0000 -0.0001 -0.9103 0.0386 0.0027 0.0030 -0.0000 0.0000 0.1616 -0.0088 0.0017 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0631 0.0016 -0.0361 -0.0007 11. (1.99936) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 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 13. (1.99929) CR ( 1) C 3 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99969) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 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 15. (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 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 16. (1.99976) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 17. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 18. (1.99999) 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 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 19. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.97599) LP ( 1) O 4 s( 53.31%)p 0.87( 46.55%)d 0.00( 0.15%) -0.0006 0.7300 0.0125 0.0027 0.0001 -0.1563 0.0021 0.0004 -0.0017 0.6641 0.0022 -0.0005 0.0048 0.0000 0.0000 0.0000 0.0000 0.0164 0.0003 0.0000 0.0000 0.0000 0.0000 0.0277 -0.0002 0.0209 0.0003 21. (1.77615) LP ( 2) O 4 s( 0.54%)p99.99( 99.11%)d 0.63( 0.35%) -0.0001 0.0737 -0.0010 -0.0035 0.0001 -0.9479 -0.0135 0.0033 0.0010 -0.3039 -0.0024 0.0021 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0481 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0337 0.0003 -0.0002 -0.0001 22. (1.99317) LP ( 1)Cl 5 s( 85.49%)p 0.17( 14.50%)d 0.00( 0.00%) -0.0000 -0.0002 0.9246 -0.0055 0.0009 -0.0000 0.0000 0.0001 0.3798 -0.0111 0.0045 0.0016 0.0004 -0.0000 0.0253 0.0024 -0.0006 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0025 0.0030 0.0016 23. (1.97263) LP ( 2)Cl 5 s( 0.72%)p99.99( 99.25%)d 0.03( 0.02%) -0.0000 -0.0001 0.0848 -0.0037 0.0003 0.0001 -0.0000 0.0000 -0.1409 -0.0029 0.0020 0.0002 -0.0000 0.0001 -0.9862 -0.0110 -0.0013 -0.0011 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 0.0006 -0.0019 0.0008 24. (1.90182) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 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 0.0000 0.0001 0.9996 0.0113 -0.0015 0.0006 -0.0001 0.0000 0.0000 -0.0267 0.0041 0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 25. (0.00362) RY*( 1) C 1 s( 9.47%)p 9.38( 88.80%)d 0.18( 1.73%) 0.0000 0.0062 0.2890 0.1057 0.0019 -0.0066 -0.4817 -0.0173 -0.0143 0.0125 -0.8093 0.0176 0.0108 -0.0000 -0.0000 -0.0000 -0.0000 0.0581 0.0911 0.0000 0.0000 -0.0000 -0.0000 0.0463 0.0345 -0.0005 -0.0473 26. (0.00119) RY*( 2) C 1 s( 0.00%)p 1.00( 86.74%)d 0.15( 13.26%) -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 -0.0208 0.9066 -0.1909 0.0922 -0.0000 0.0000 -0.1754 -0.2546 0.1912 0.0210 0.0000 -0.0000 -0.0000 0.0000 27. (0.00054) RY*( 3) C 1 s( 29.51%)p 1.99( 58.57%)d 0.40( 11.92%) 0.0000 0.0031 0.4557 -0.2953 0.0128 -0.0255 -0.4791 -0.0750 0.4099 -0.0025 0.4005 -0.0884 -0.1168 -0.0000 -0.0000 -0.0000 -0.0000 0.0954 -0.1155 0.0000 0.0000 -0.0000 0.0000 -0.1067 0.0611 0.2311 -0.1681 28. (0.00030) RY*( 4) C 1 s( 14.28%)p 3.13( 44.72%)d 2.87( 40.99%) 0.0000 0.0039 0.1059 0.3625 -0.0145 -0.0112 -0.1442 0.2484 -0.2886 -0.0186 0.1383 -0.4945 0.1314 0.0000 0.0000 0.0000 0.0000 -0.4386 -0.1232 -0.0000 -0.0000 0.0000 -0.0000 0.2523 -0.0939 0.2986 -0.2019 29. (0.00017) RY*( 5) C 1 s( 24.73%)p 1.54( 38.03%)d 1.51( 37.24%) 0.0000 0.0028 0.0777 0.4910 0.0110 -0.0245 -0.4224 0.0839 -0.0522 0.0156 0.3314 0.2646 0.1070 0.0000 0.0000 0.0000 0.0000 0.0848 -0.0859 -0.0000 -0.0000 0.0000 -0.0000 0.0909 -0.0450 -0.4956 0.3194 30. (0.00011) RY*( 6) C 1 s( 13.34%)p 2.26( 30.14%)d 4.24( 56.52%) -0.0000 0.0013 0.2226 0.2896 0.0010 0.0189 0.3233 0.3091 0.2000 0.0040 -0.1198 -0.0296 0.2139 0.0000 0.0000 0.0000 0.0000 0.4721 -0.4820 -0.0000 -0.0000 0.0000 -0.0000 -0.2057 -0.2157 0.1210 -0.0809 31. (0.00006) RY*( 7) C 1 s( 0.00%)p 1.00( 33.37%)d 2.00( 66.63%) 32. (0.00003) RY*( 8) C 1 s( 26.63%)p 0.36( 9.46%)d 2.40( 63.91%) 33. (0.00000) RY*( 9) C 1 s( 0.66%)p99.99( 86.24%)d19.98( 13.11%) 34. (0.00000) RY*(10) C 1 s( 99.50%)p 0.00( 0.06%)d 0.00( 0.44%) 35. (0.00000) RY*(11) C 1 s( 52.43%)p 0.34( 17.88%)d 0.57( 29.69%) 36. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 37. (0.00001) RY*(13) C 1 s( 2.92%)p20.99( 61.36%)d12.22( 35.72%) 38. (0.00001) RY*(14) C 1 s( 8.01%)p 3.81( 30.53%)d 7.67( 61.46%) 39. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 24.97%)d 3.01( 75.03%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 41. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 14.43%)d 5.93( 85.57%) 42. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 6.78%)d13.76( 93.22%) 43. (0.00000) RY*(19) C 1 s( 14.28%)p 3.98( 56.80%)d 2.02( 28.92%) 44. (0.00000) RY*(20) C 1 s( 0.11%)p49.96( 5.63%)d99.99( 94.25%) 45. (0.00000) RY*(21) C 1 s( 0.47%)p99.99( 66.10%)d71.49( 33.43%) 46. (0.00000) RY*(22) C 1 s( 3.60%)p 1.66( 5.97%)d25.13( 90.43%) 47. (0.00305) RY*( 1) C 2 s( 5.08%)p16.92( 86.00%)d 1.75( 8.91%) 0.0000 -0.0005 -0.1187 0.1916 0.0056 -0.0132 -0.8900 -0.1142 0.0585 -0.0185 0.2105 0.0774 -0.0242 -0.0000 -0.0000 -0.0000 -0.0000 -0.0403 0.1394 -0.0000 0.0000 0.0000 0.0000 -0.1849 0.1825 -0.0219 -0.0098 48. (0.00153) RY*( 2) C 2 s( 0.00%)p 1.00( 85.67%)d 0.17( 14.33%) -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 -0.0273 0.8783 -0.2845 0.0604 0.0000 -0.0000 0.1949 0.1838 -0.2442 -0.1088 -0.0000 -0.0000 0.0000 -0.0000 49. (0.00125) RY*( 3) C 2 s( 30.59%)p 1.80( 55.06%)d 0.47( 14.36%) 0.0000 -0.0071 0.4474 -0.3250 -0.0045 -0.0062 0.0184 0.1290 0.0132 0.0054 0.7217 0.1046 0.0397 0.0000 0.0000 0.0000 0.0000 0.3316 -0.1489 0.0000 -0.0000 -0.0000 -0.0000 -0.0451 0.0742 0.0584 -0.0223 50. (0.00102) RY*( 4) C 2 s( 28.87%)p 1.11( 32.10%)d 1.35( 39.02%) 0.0000 0.0107 0.5328 -0.0674 0.0131 -0.0293 -0.1052 -0.0384 0.1794 0.0206 -0.4375 0.2827 0.0600 -0.0000 -0.0000 -0.0000 -0.0000 -0.1598 -0.2713 -0.0000 0.0000 0.0000 0.0000 -0.4134 0.0039 0.3364 -0.0836 51. (0.00044) RY*( 5) C 2 s( 11.00%)p 4.02( 44.20%)d 4.07( 44.80%) 0.0000 -0.0029 0.0323 0.3298 -0.0142 -0.0237 0.1756 -0.5222 0.2204 -0.0142 -0.0456 -0.2951 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.5781 -0.0135 -0.0000 0.0000 0.0000 0.0000 -0.2885 0.1456 -0.0343 -0.0893 52. (0.00032) RY*( 6) C 2 s( 21.57%)p 0.64( 13.87%)d 2.99( 64.57%) -0.0000 0.0029 0.2578 0.3853 -0.0269 0.0031 -0.1833 0.0538 0.2040 0.0060 -0.0801 0.0161 -0.2321 -0.0000 -0.0000 -0.0000 -0.0000 0.1271 -0.4525 -0.0000 0.0000 0.0000 0.0000 0.6402 -0.0907 -0.0749 0.0332 53. (0.00029) RY*( 7) C 2 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) -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 -0.0315 -0.0546 0.3666 0.0404 -0.0000 -0.0000 0.6303 -0.3665 -0.5041 0.2726 -0.0000 -0.0000 0.0000 -0.0000 54. (0.00024) RY*( 8) C 2 s( 5.85%)p 7.93( 46.40%)d 8.15( 47.74%) -0.0000 -0.0017 0.1851 0.1547 -0.0186 0.0142 0.1956 -0.4447 0.2044 0.0316 0.3678 -0.1688 -0.1457 -0.0000 -0.0000 -0.0000 -0.0000 -0.6677 0.0786 -0.0000 0.0000 0.0000 0.0000 0.0695 0.0788 0.1191 0.0119 55. (0.00012) RY*( 9) C 2 s( 0.00%)p 1.00( 1.57%)d62.52( 98.43%) 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 0.0016 -0.0827 0.0940 -0.0078 -0.0000 0.0000 0.3064 0.7673 0.1819 0.5182 0.0000 0.0000 0.0000 0.0000 56. (0.00012) RY*(10) C 2 s( 18.41%)p 4.09( 75.27%)d 0.34( 6.32%) 0.0000 -0.0022 -0.0645 0.4237 0.0204 -0.0077 0.1651 -0.0773 -0.6024 0.0054 0.1482 0.4521 -0.3608 -0.0000 -0.0000 -0.0000 -0.0000 0.0325 -0.1021 -0.0000 0.0000 0.0000 0.0000 -0.1682 -0.0204 0.1370 -0.0649 57. (0.00004) RY*(11) C 2 s( 16.52%)p 3.96( 65.50%)d 1.09( 17.98%) 58. (0.00001) RY*(12) C 2 s( 25.90%)p 2.49( 64.55%)d 0.37( 9.55%) 59. (0.00000) RY*(13) C 2 s( 22.25%)p 3.43( 76.20%)d 0.07( 1.55%) 60. (0.00000) RY*(14) C 2 s( 10.22%)p 2.46( 25.16%)d 6.32( 64.62%) 61. (0.00000) RY*(15) C 2 s( 99.31%)p 0.01( 0.52%)d 0.00( 0.17%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 88.90%)d 0.12( 11.10%) 63. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 2.71%)d35.91( 97.29%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 7.53%)d12.28( 92.47%) 65. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 66. (0.00001) RY*(20) C 2 s( 0.87%)p 4.84( 4.21%)d99.99( 94.92%) 67. (0.00001) RY*(21) C 2 s( 2.61%)p 2.97( 7.74%)d34.39( 89.66%) 68. (0.00000) RY*(22) C 2 s( 0.88%)p 4.13( 3.63%)d99.99( 95.49%) 69. (0.02318) RY*( 1) C 3 s( 11.34%)p 7.75( 87.90%)d 0.07( 0.75%) 0.0000 0.0480 0.3315 0.0339 -0.0099 -0.0069 -0.2472 0.0208 0.0101 0.0783 0.9006 0.0129 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0852 0.0058 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0001 0.0158 0.0022 70. (0.00541) RY*( 2) C 3 s( 14.32%)p 3.22( 46.13%)d 2.76( 39.55%) -0.0000 -0.0034 0.3579 -0.1225 -0.0087 -0.0381 -0.5518 -0.2913 0.0743 0.0036 -0.2225 -0.1126 -0.0526 -0.0000 -0.0000 -0.0000 -0.0000 -0.4991 -0.0907 -0.0000 -0.0000 -0.0000 -0.0000 0.3187 0.1019 -0.1319 0.0938 71. (0.00432) RY*( 3) C 3 s( 6.09%)p10.86( 66.21%)d 4.54( 27.69%) -0.0000 -0.0028 0.2362 -0.0698 -0.0161 -0.0495 0.7257 -0.3105 -0.0812 0.0179 0.1360 0.0661 0.0825 -0.0000 -0.0000 -0.0000 -0.0000 -0.1481 -0.0604 -0.0000 -0.0000 -0.0000 -0.0000 0.4658 0.0736 -0.1431 0.0924 72. (0.00385) RY*( 4) C 3 s( 0.00%)p 1.00( 49.39%)d 1.02( 50.61%) 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 0.0069 0.6949 -0.1046 -0.0067 0.0000 0.0000 0.6026 -0.2770 -0.2553 0.0332 0.0000 0.0000 0.0000 0.0000 73. (0.00102) RY*( 5) C 3 s( 25.88%)p 0.72( 18.53%)d 2.15( 55.60%) 0.0000 -0.0019 0.5034 -0.0701 -0.0212 0.0032 0.2915 0.2322 0.0443 -0.0002 -0.0677 -0.1295 -0.1519 -0.0000 -0.0000 -0.0000 -0.0000 -0.4324 0.2037 -0.0000 -0.0000 -0.0000 -0.0000 -0.5585 -0.0089 0.0849 -0.0909 74. (0.00092) RY*( 6) C 3 s( 0.00%)p 1.00( 20.09%)d 3.98( 79.91%) 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 -0.0352 0.3506 -0.0614 -0.2702 0.0000 0.0000 -0.0050 0.0801 0.8899 0.0248 0.0000 0.0000 0.0000 0.0000 75. (0.00040) RY*( 7) C 3 s( 26.24%)p 2.23( 58.42%)d 0.58( 15.33%) -0.0000 0.0019 -0.3118 0.3967 -0.0884 0.0178 0.0829 -0.4592 0.0098 -0.0263 0.1604 -0.4568 -0.3620 -0.0000 -0.0000 -0.0000 -0.0000 -0.2059 -0.1850 -0.0000 -0.0000 -0.0000 -0.0000 -0.1502 -0.0484 0.0750 -0.2148 76. (0.00020) RY*( 8) C 3 s( 45.47%)p 0.35( 15.82%)d 0.85( 38.71%) 0.0000 -0.0004 0.4781 0.4522 0.1471 -0.0128 0.0294 0.0737 0.3097 0.0221 -0.2269 -0.0610 0.0096 0.0000 0.0000 0.0000 0.0000 0.3619 -0.3105 0.0000 0.0000 0.0000 0.0000 0.1633 0.0209 0.3016 -0.2040 77. (0.00008) RY*( 9) C 3 s( 22.78%)p 2.68( 61.06%)d 0.71( 16.16%) 78. (0.00007) RY*(10) C 3 s( 11.18%)p 2.30( 25.78%)d 5.64( 63.04%) 79. (0.00004) RY*(11) C 3 s( 0.00%)p 1.00( 56.50%)d 0.77( 43.50%) 80. (0.00002) RY*(12) C 3 s( 2.26%)p22.87( 51.70%)d20.36( 46.04%) 81. (0.00002) RY*(13) C 3 s( 15.80%)p 1.22( 19.29%)d 4.11( 64.91%) 82. (0.00000) RY*(14) C 3 s( 5.53%)p15.50( 85.67%)d 1.59( 8.81%) 83. (0.00000) RY*(15) C 3 s( 68.24%)p 0.08( 5.56%)d 0.38( 26.20%) 84. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 85. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 77.89%)d 0.28( 22.11%) 86. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 87. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 86.66%)d 0.15( 13.34%) 88. (0.00000) RY*(20) C 3 s( 7.72%)p 0.66( 5.13%)d11.28( 87.14%) 89. (0.00000) RY*(21) C 3 s( 20.05%)p 2.59( 51.93%)d 1.40( 28.02%) 90. (0.00000) RY*(22) C 3 s( 16.88%)p 0.08( 1.42%)d 4.84( 81.70%) 91. (0.00639) RY*( 1) O 4 s( 7.30%)p12.49( 91.13%)d 0.22( 1.57%) 0.0000 0.0024 0.2684 -0.0305 0.0000 -0.0115 0.9297 0.0065 -0.0264 -0.0115 0.2083 -0.0441 0.0269 0.0000 0.0000 0.0000 0.0000 -0.0530 0.0933 0.0000 0.0000 0.0000 0.0000 -0.0428 -0.0466 0.0135 -0.0022 92. (0.00183) RY*( 2) O 4 s( 0.00%)p 1.00( 89.58%)d 0.12( 10.42%) 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 0.0018 0.9447 -0.0436 0.0367 0.0000 0.0000 -0.1028 -0.0153 -0.2589 0.1625 0.0000 0.0000 0.0000 0.0000 93. (0.00111) RY*( 3) O 4 s( 39.28%)p 1.48( 57.98%)d 0.07( 2.74%) 0.0000 0.0010 0.6267 0.0039 -0.0076 0.0082 -0.2911 -0.2314 -0.0444 -0.0211 0.5878 0.2735 0.1369 0.0000 0.0000 0.0000 0.0000 0.0863 -0.0082 0.0000 0.0000 0.0000 0.0000 0.1390 0.0050 0.0154 0.0170 94. (0.00077) RY*( 4) O 4 s( 46.27%)p 1.04( 47.99%)d 0.12( 5.74%) 0.0000 0.0042 0.6288 -0.2594 0.0018 -0.0007 -0.0752 0.0253 -0.0727 -0.0093 -0.6514 -0.0980 0.1851 0.0000 0.0000 0.0000 0.0000 -0.1972 0.0281 0.0000 0.0000 0.0000 0.0000 -0.0859 0.0152 0.0961 -0.0304 95. (0.00016) RY*( 5) O 4 s( 4.28%)p 5.67( 24.25%)d16.70( 71.48%) 0.0000 0.0093 -0.0023 0.2064 0.0100 -0.0341 0.0596 -0.0348 0.0180 -0.0325 -0.2046 0.3738 -0.2315 0.0000 0.0000 0.0000 0.0000 -0.3824 0.2357 0.0000 0.0000 0.0000 0.0000 0.6925 -0.1241 -0.1156 0.0688 96. (0.00014) RY*( 6) O 4 s( 0.47%)p48.89( 23.11%)d99.99( 76.42%) 0.0000 0.0233 0.0191 0.0618 -0.0001 0.0468 0.1490 -0.2461 0.0454 -0.0523 -0.3137 0.2027 -0.0424 0.0000 0.0000 0.0000 0.0000 0.7759 -0.1084 0.0000 0.0000 0.0000 0.0000 0.2634 0.1000 0.2653 0.0264 97. (0.00007) RY*( 7) O 4 s( 0.00%)p 1.00( 15.64%)d 5.39( 84.36%) 98. (0.00004) RY*( 8) O 4 s( 4.69%)p12.26( 57.56%)d 8.04( 37.75%) 99. (0.00002) RY*( 9) O 4 s( 0.00%)p 1.00( 79.72%)d 0.25( 20.28%) 100. (0.00001) RY*(10) O 4 s( 27.91%)p 0.93( 26.05%)d 1.65( 46.04%) 101. (0.00001) RY*(11) O 4 s( 11.67%)p 3.41( 39.78%)d 4.16( 48.56%) 102. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 103. (0.00000) RY*(13) O 4 s( 0.84%)p99.99( 98.77%)d 0.47( 0.39%) 104. (0.00000) RY*(14) O 4 s( 7.86%)p 0.88( 6.91%)d10.84( 85.23%) 105. (0.00000) RY*(15) O 4 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.01%) 106. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 107. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 11.45%)d 7.74( 88.55%) 108. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 4.29%)d22.32( 95.71%) 109. (0.00000) RY*(19) O 4 s( 0.80%)p92.78( 73.82%)d31.90( 25.38%) 110. (0.00000) RY*(20) O 4 s( 0.02%)p77.73( 1.48%)d99.99( 98.50%) 111. (0.00000) RY*(21) O 4 s( 48.48%)p 1.06( 51.32%)d 0.00( 0.20%) 112. (0.00000) RY*(22) O 4 s( 0.18%)p 4.97( 0.91%)d99.99( 98.91%) 113. (0.00328) RY*( 1)Cl 5 s( 9.67%)p 5.39( 52.14%)d 3.95( 38.19%) 0.0000 -0.0000 -0.0165 0.1483 0.2728 -0.0018 -0.0000 0.0000 0.0716 0.6948 0.0313 -0.0560 -0.0019 0.0000 -0.0181 0.1224 0.1140 -0.0337 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2367 0.0174 0.0000 0.0000 0.0000 0.0000 0.4137 0.1175 -0.3709 -0.0558 114. (0.00132) RY*( 2)Cl 5 s( 0.19%)p99.99( 40.10%)d99.99( 59.71%) -0.0000 0.0000 0.0021 0.0254 0.0348 -0.0018 0.0004 -0.0000 -0.0063 0.0414 -0.0687 0.0351 -0.0089 -0.0000 0.0054 0.6233 -0.0644 -0.0208 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7367 0.0541 0.0000 0.0000 0.0000 0.0000 0.2172 -0.0295 0.0490 0.0330 115. (0.00108) RY*( 3)Cl 5 s( 0.00%)p 1.00( 26.30%)d 2.80( 73.70%) 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 0.0000 0.0000 0.0154 0.4835 -0.1678 0.0264 0.0106 0.0000 0.0000 0.7944 0.0479 -0.3160 0.0621 0.0000 0.0000 0.0000 0.0000 116. (0.00026) RY*( 4)Cl 5 s( 0.00%)p 1.00( 30.34%)d 2.30( 69.66%) 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 0.0000 0.0000 0.0150 -0.3620 -0.4142 -0.0200 0.0133 0.0000 0.0000 0.4233 -0.0838 0.6664 -0.2574 0.0000 0.0000 0.0000 0.0000 117. (0.00021) RY*( 5)Cl 5 s( 11.65%)p 6.89( 80.29%)d 0.69( 8.06%) -0.0000 0.0000 0.0031 -0.0625 0.3349 0.0202 0.0002 -0.0000 -0.0007 0.1566 -0.3764 -0.0124 0.0102 0.0000 0.0074 -0.3240 -0.7276 0.0453 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2054 -0.0291 -0.0000 -0.0000 -0.0000 -0.0000 -0.1358 0.0066 -0.1362 0.0238 118. (0.00007) RY*( 6)Cl 5 s( 6.96%)p 2.55( 17.75%)d10.83( 75.29%) 119. (0.00004) RY*( 7)Cl 5 s( 2.37%)p18.49( 43.75%)d22.77( 53.88%) 120. (0.00000) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 121. (0.00001) RY*( 9)Cl 5 s( 2.76%)p27.45( 75.69%)d 7.82( 21.55%) 122. (0.00000) RY*(10)Cl 5 s( 68.59%)p 0.38( 25.77%)d 0.08( 5.63%) 123. (0.00000) RY*(11)Cl 5 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 124. (0.00000) RY*(12)Cl 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 125. (0.00000) RY*(13)Cl 5 s( 0.00%)p 1.00( 78.17%)d 0.28( 21.83%) 126. (0.00001) RY*(14)Cl 5 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 127. (0.00000) RY*(15)Cl 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 128. (0.00000) RY*(16)Cl 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 129. (0.00000) RY*(17)Cl 5 s( 99.72%)p 0.00( 0.13%)d 0.00( 0.15%) 130. (0.00000) RY*(18)Cl 5 s( 0.03%)p49.48( 1.28%)d99.99( 98.70%) 131. (0.00000) RY*(19)Cl 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 132. (0.00000) RY*(20)Cl 5 s( 0.00%)p 1.00( 4.60%)d20.74( 95.40%) 133. (0.00000) RY*(21)Cl 5 s( 86.60%)p 0.07( 6.09%)d 0.08( 7.30%) 134. (0.00000) RY*(22)Cl 5 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 135. (0.00001) RY*(23)Cl 5 s( 9.60%)p 5.76( 55.33%)d 3.65( 35.07%) 136. (0.00000) RY*(24)Cl 5 s( 1.58%)p 1.37( 2.17%)d61.07( 96.26%) 137. (0.00000) RY*(25)Cl 5 s( 0.15%)p99.99( 98.32%)d10.31( 1.53%) 138. (0.00000) RY*(26)Cl 5 s( 0.14%)p13.71( 1.90%)d99.99( 97.96%) 139. (0.00108) RY*( 1) H 6 s( 97.24%)p 0.03( 2.76%) -0.0041 0.9861 0.0030 -0.1008 0.1021 -0.0838 140. (0.00016) RY*( 2) H 6 s( 33.11%)p 2.02( 66.89%) -0.0008 -0.0459 0.5736 -0.6826 0.1106 0.4367 141. (0.00012) RY*( 3) H 6 s( 4.02%)p23.88( 95.98%) -0.0002 -0.0162 0.1998 0.4666 0.8222 0.2570 142. (0.00007) RY*( 4) H 6 s( 62.78%)p 0.59( 37.22%) 143. (0.00003) RY*( 5) H 6 s( 2.87%)p33.79( 97.13%) 144. (0.00108) RY*( 1) H 7 s( 97.24%)p 0.03( 2.76%) -0.0041 0.9861 0.0030 -0.1008 0.1021 0.0838 145. (0.00016) RY*( 2) H 7 s( 33.11%)p 2.02( 66.89%) -0.0008 -0.0459 0.5736 -0.6826 0.1106 -0.4367 146. (0.00012) RY*( 3) H 7 s( 4.02%)p23.88( 95.98%) -0.0002 -0.0162 0.1998 0.4666 0.8222 -0.2570 147. (0.00007) RY*( 4) H 7 s( 62.78%)p 0.59( 37.22%) 148. (0.00003) RY*( 5) H 7 s( 2.87%)p33.79( 97.13%) 149. (0.00062) RY*( 1) H 8 s( 93.27%)p 0.07( 6.73%) -0.0037 0.9657 0.0122 0.2452 0.0846 0.0000 150. (0.00015) RY*( 2) H 8 s( 54.29%)p 0.84( 45.71%) 0.0008 -0.1006 0.7299 0.5120 -0.4415 0.0000 151. (0.00010) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 152. (0.00006) RY*( 4) H 8 s( 47.38%)p 1.11( 52.62%) 153. (0.00001) RY*( 5) H 8 s( 5.08%)p18.67( 94.92%) 154. (0.00087) RY*( 1) H 9 s( 97.58%)p 0.02( 2.42%) -0.0031 0.9878 0.0019 0.1234 -0.0472 -0.0823 155. (0.00015) RY*( 2) H 9 s( 47.93%)p 1.09( 52.07%) 0.0008 -0.0398 0.6912 0.5611 -0.1078 0.4406 156. (0.00011) RY*( 3) H 9 s( 1.78%)p55.18( 98.22%) 0.0004 0.0543 0.1219 -0.5332 -0.7788 0.3023 157. (0.00007) RY*( 4) H 9 s( 49.21%)p 1.03( 50.79%) 158. (0.00003) RY*( 5) H 9 s( 3.52%)p27.40( 96.48%) 159. (0.00087) RY*( 1) H 10 s( 97.58%)p 0.02( 2.42%) -0.0031 0.9878 0.0019 0.1234 -0.0472 0.0823 160. (0.00015) RY*( 2) H 10 s( 47.93%)p 1.09( 52.07%) 0.0008 -0.0398 0.6912 0.5611 -0.1078 -0.4406 161. (0.00011) RY*( 3) H 10 s( 1.78%)p55.18( 98.22%) 0.0004 0.0543 0.1219 -0.5332 -0.7788 -0.3023 162. (0.00007) RY*( 4) H 10 s( 49.21%)p 1.03( 50.79%) 163. (0.00003) RY*( 5) H 10 s( 3.52%)p27.40( 96.48%) 164. (0.00958) BD*( 1) C 1 - C 2 ( 51.92%) 0.7206* C 1 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0003 0.5372 0.0276 -0.0019 -0.0001 0.8334 -0.0140 -0.0168 -0.0021 -0.1207 0.0146 0.0012 -0.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0057 -0.0006 -0.0000 0.0000 -0.0000 -0.0000 0.0226 0.0006 -0.0159 0.0018 ( 48.08%) -0.6934* C 2 s( 30.06%)p 2.32( 69.85%)d 0.00( 0.08%) -0.0001 0.5478 -0.0224 -0.0050 0.0001 -0.8251 0.0119 0.0098 0.0022 0.1312 0.0160 -0.0038 -0.0015 0.0000 -0.0000 -0.0000 0.0000 -0.0132 0.0010 0.0000 -0.0000 -0.0000 0.0000 0.0174 0.0041 -0.0187 0.0017 165. (0.00507) BD*( 1) C 1 - H 8 ( 39.74%) 0.6304* C 1 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0001 -0.4837 0.0073 -0.0012 -0.0001 0.4220 -0.0096 0.0042 0.0001 0.7660 0.0123 0.0040 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0184 -0.0032 0.0000 0.0000 -0.0000 0.0000 0.0163 0.0009 0.0184 -0.0025 ( 60.26%) -0.7763* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 -0.0094 -0.0130 -0.0000 166. (0.00681) BD*( 1) C 1 - H 9 ( 39.45%) 0.6281* C 1 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) -0.0000 -0.4884 0.0081 -0.0003 0.0000 0.2495 -0.0137 0.0020 0.0008 -0.4457 -0.0009 -0.0002 0.0006 -0.7066 -0.0093 -0.0032 -0.0012 0.0060 0.0007 0.0097 0.0018 -0.0241 0.0009 0.0035 0.0022 -0.0158 -0.0005 ( 60.55%) -0.7782* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0063 0.0083 0.0119 167. (0.00681) BD*( 1) C 1 - H 10 ( 39.45%) 0.6281* C 1 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) -0.0000 -0.4884 0.0081 -0.0003 0.0000 0.2495 -0.0137 0.0020 0.0008 -0.4457 -0.0009 -0.0002 0.0006 0.7066 0.0093 0.0032 0.0012 0.0060 0.0007 -0.0097 -0.0018 0.0241 -0.0009 0.0035 0.0022 -0.0158 -0.0005 ( 60.55%) -0.7782* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0063 0.0083 -0.0119 168. (0.05916) BD*( 1) C 2 - C 3 ( 49.77%) 0.7055* C 2 s( 25.43%)p 2.93( 74.39%)d 0.01( 0.18%) -0.0001 -0.5042 0.0081 0.0000 0.0002 -0.4511 0.0182 0.0029 0.0048 -0.7349 0.0033 0.0040 0.0029 0.0000 0.0000 0.0000 -0.0000 -0.0307 -0.0022 0.0000 0.0000 -0.0000 -0.0000 0.0196 -0.0020 0.0204 -0.0007 ( 50.23%) -0.7088* C 3 s( 43.89%)p 1.28( 56.07%)d 0.00( 0.04%) -0.0002 -0.6624 -0.0103 -0.0060 -0.0008 0.4095 0.0037 -0.0073 -0.0015 0.6267 -0.0093 -0.0090 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 -0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0058 0.0025 0.0004 0.0065 169. (0.01384) BD*( 1) C 2 - H 6 ( 38.41%) 0.6198* C 2 s( 22.28%)p 3.48( 77.60%)d 0.01( 0.12%) -0.0003 0.4719 0.0128 0.0036 0.0001 0.2381 0.0055 -0.0002 -0.0017 -0.4690 0.0050 -0.0048 -0.0025 0.7064 0.0129 0.0031 0.0029 -0.0059 -0.0039 0.0213 -0.0016 -0.0178 -0.0046 -0.0039 -0.0010 0.0182 0.0015 ( 61.59%) -0.7848* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0001 -0.0072 0.0080 -0.0114 170. (0.01384) BD*( 1) C 2 - H 7 ( 38.41%) 0.6198* C 2 s( 22.28%)p 3.48( 77.60%)d 0.01( 0.12%) -0.0003 0.4719 0.0128 0.0036 0.0001 0.2381 0.0055 -0.0002 -0.0017 -0.4690 0.0050 -0.0048 -0.0025 -0.7064 -0.0129 -0.0031 -0.0029 -0.0059 -0.0039 -0.0213 0.0016 0.0178 0.0046 -0.0039 -0.0010 0.0182 0.0015 ( 61.59%) -0.7848* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0001 -0.0072 0.0080 0.0114 171. (0.02310) BD*( 1) C 3 - O 4 ( 67.09%) 0.8191* C 3 s( 33.65%)p 1.97( 66.21%)d 0.00( 0.14%) 0.0000 0.5770 -0.0595 -0.0024 -0.0023 -0.2497 0.0136 0.0022 0.0055 0.7708 -0.0720 -0.0032 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0112 -0.0106 -0.0123 ( 32.91%) -0.5737* O 4 s( 46.14%)p 1.15( 53.27%)d 0.01( 0.60%) 0.0000 0.6789 -0.0210 -0.0033 -0.0001 0.2698 -0.0077 0.0019 0.0000 -0.6780 0.0110 -0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.0021 -0.0366 -0.0019 172. (0.14716) BD*( 2) C 3 - O 4 ( 67.48%) 0.8214* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 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 0.9988 0.0114 0.0285 -0.0069 0.0000 0.0000 -0.0091 -0.0080 0.0352 0.0099 0.0000 0.0000 0.0000 0.0000 ( 32.52%) -0.5703* O 4 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 0.9976 -0.0164 0.0031 -0.0029 0.0000 0.0000 0.0220 0.0003 -0.0634 -0.0009 0.0000 0.0000 0.0000 0.0000 173. (0.20157) BD*( 1) C 3 -Cl 5 ( 58.60%) 0.7655* C 3 s( 22.64%)p 3.41( 77.17%)d 0.01( 0.18%) -0.0000 0.4746 0.0340 -0.0073 -0.0002 0.8747 0.0150 -0.0264 0.0164 -0.0705 -0.0191 0.0125 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0014 0.0000 0.0000 0.0000 0.0000 0.0339 -0.0041 -0.0202 0.0126 ( 41.40%) -0.6434*Cl 5 s( 13.79%)p 6.21( 85.63%)d 0.04( 0.57%) 0.0000 0.0001 0.3706 0.0250 -0.0001 0.0000 -0.0000 -0.0001 -0.9103 0.0386 0.0027 0.0030 -0.0000 0.0000 0.1616 -0.0088 0.0017 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0631 0.0016 -0.0361 -0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 351.2 90.0 352.4 1.2 90.0 170.0 1.3 3. BD ( 1) C 1 - H 9 36.1 119.2 35.1 118.1 1.2 -- -- -- 4. BD ( 1) C 1 - H 10 143.9 119.2 144.9 118.1 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 58.1 90.0 59.6 1.5 90.0 236.3 1.9 6. BD ( 1) C 2 - H 6 37.3 299.3 36.1 297.2 1.8 -- -- -- 7. BD ( 1) C 2 - H 7 142.7 299.3 143.9 297.2 1.8 -- -- -- 8. BD ( 1) C 3 - O 4 90.0 109.7 90.0 108.5 1.2 90.0 291.5 1.8 9. BD ( 2) C 3 - O 4 90.0 109.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 -Cl 5 90.0 349.8 90.0 355.4 5.5 -- -- -- 20. LP ( 1) O 4 -- -- 90.0 103.1 -- -- -- -- 21. LP ( 2) O 4 -- -- 90.0 197.6 -- -- -- -- 23. LP ( 2)Cl 5 -- -- 90.0 261.9 -- -- -- -- 24. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 172. BD*( 2) C 3 - O 4 90.0 109.7 0.0 0.0 90.0 0.0 0.0 90.0 173. BD*( 1) C 3 -Cl 5 90.0 349.8 90.0 355.4 5.5 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) C 3 1.28 1.41 0.038 1. BD ( 1) C 1 - C 2 /168. BD*( 1) C 2 - C 3 0.98 1.00 0.028 1. BD ( 1) C 1 - C 2 /169. BD*( 1) C 2 - H 6 0.58 1.01 0.021 1. BD ( 1) C 1 - C 2 /170. BD*( 1) C 2 - H 7 0.58 1.01 0.021 1. BD ( 1) C 1 - C 2 /173. BD*( 1) C 3 -Cl 5 4.03 0.70 0.050 2. BD ( 1) C 1 - H 8 /168. BD*( 1) C 2 - C 3 3.21 0.88 0.048 3. BD ( 1) C 1 - H 9 /170. BD*( 1) C 2 - H 7 2.89 0.88 0.045 4. BD ( 1) C 1 - H 10 /169. BD*( 1) C 2 - H 6 2.89 0.88 0.045 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.69 1.44 0.028 5. BD ( 1) C 2 - C 3 / 91. RY*( 1) O 4 1.61 1.39 0.042 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 1 - H 8 1.29 1.09 0.033 5. BD ( 1) C 2 - C 3 /171. BD*( 1) C 3 - O 4 1.07 1.33 0.034 5. BD ( 1) C 2 - C 3 /173. BD*( 1) C 3 -Cl 5 0.54 0.76 0.019 6. BD ( 1) C 2 - H 6 / 71. RY*( 3) C 3 0.50 2.04 0.029 6. BD ( 1) C 2 - H 6 /167. BD*( 1) C 1 - H 10 2.50 0.91 0.043 6. BD ( 1) C 2 - H 6 /171. BD*( 1) C 3 - O 4 2.71 1.16 0.050 6. BD ( 1) C 2 - H 6 /172. BD*( 2) C 3 - O 4 5.98 0.51 0.050 7. BD ( 1) C 2 - H 7 / 71. RY*( 3) C 3 0.50 2.04 0.029 7. BD ( 1) C 2 - H 7 /166. BD*( 1) C 1 - H 9 2.50 0.91 0.043 7. BD ( 1) C 2 - H 7 /171. BD*( 1) C 3 - O 4 2.71 1.16 0.050 7. BD ( 1) C 2 - H 7 /172. BD*( 2) C 3 - O 4 5.98 0.51 0.050 8. BD ( 1) C 3 - O 4 / 47. RY*( 1) C 2 0.53 1.96 0.029 8. BD ( 1) C 3 - O 4 / 69. RY*( 1) C 3 1.75 1.96 0.053 8. BD ( 1) C 3 - O 4 /168. BD*( 1) C 2 - C 3 0.83 1.56 0.033 9. BD ( 2) C 3 - O 4 /115. RY*( 3)Cl 5 0.61 1.01 0.022 9. BD ( 2) C 3 - O 4 /169. BD*( 1) C 2 - H 6 1.36 0.80 0.029 9. BD ( 2) C 3 - O 4 /170. BD*( 1) C 2 - H 7 1.36 0.80 0.029 10. BD ( 1) C 3 -Cl 5 / 47. RY*( 1) C 2 0.73 1.42 0.029 10. BD ( 1) C 3 -Cl 5 / 91. RY*( 1) O 4 1.99 1.35 0.046 10. BD ( 1) C 3 -Cl 5 /164. BD*( 1) C 1 - C 2 2.29 1.01 0.043 10. BD ( 1) C 3 -Cl 5 /168. BD*( 1) C 2 - C 3 0.75 1.02 0.025 10. BD ( 1) C 3 -Cl 5 /173. BD*( 1) C 3 -Cl 5 1.18 0.71 0.027 11. CR ( 1) C 1 / 47. RY*( 1) C 2 0.71 10.81 0.078 12. CR ( 1) C 2 / 69. RY*( 1) C 3 0.83 10.84 0.085 12. CR ( 1) C 2 / 70. RY*( 2) C 3 0.81 11.51 0.086 12. CR ( 1) C 2 /171. BD*( 1) C 3 - O 4 0.85 10.70 0.086 13. CR ( 1) C 3 / 49. RY*( 3) C 2 0.61 11.03 0.074 13. CR ( 1) C 3 / 54. RY*( 8) C 2 0.54 11.61 0.071 13. CR ( 1) C 3 / 96. RY*( 6) O 4 0.57 11.84 0.074 13. CR ( 1) C 3 /173. BD*( 1) C 3 -Cl 5 2.10 10.28 0.138 14. CR ( 1) O 4 / 69. RY*( 1) C 3 8.34 19.64 0.363 14. CR ( 1) O 4 /168. BD*( 1) C 2 - C 3 0.55 19.24 0.093 16. CR ( 2)Cl 5 / 70. RY*( 2) C 3 0.54 11.93 0.072 16. CR ( 2)Cl 5 / 71. RY*( 3) C 3 0.80 12.01 0.087 16. CR ( 2)Cl 5 /171. BD*( 1) C 3 - O 4 0.59 11.13 0.073 20. LP ( 1) O 4 / 69. RY*( 1) C 3 19.78 1.48 0.153 20. LP ( 1) O 4 / 82. RY*( 14) C 3 0.87 4.52 0.056 20. LP ( 1) O 4 /168. BD*( 1) C 2 - C 3 2.80 1.08 0.049 20. LP ( 1) O 4 /173. BD*( 1) C 3 -Cl 5 1.23 0.77 0.029 21. LP ( 2) O 4 / 70. RY*( 2) C 3 1.99 1.75 0.056 21. LP ( 2) O 4 / 71. RY*( 3) C 3 1.75 1.82 0.053 21. LP ( 2) O 4 /168. BD*( 1) C 2 - C 3 16.45 0.67 0.098 21. LP ( 2) O 4 /173. BD*( 1) C 3 -Cl 5 56.59 0.37 0.129 22. LP ( 1)Cl 5 / 71. RY*( 3) C 3 1.62 2.43 0.056 22. LP ( 1)Cl 5 /168. BD*( 1) C 2 - C 3 0.91 1.29 0.031 22. LP ( 1)Cl 5 /171. BD*( 1) C 3 - O 4 0.89 1.56 0.033 23. LP ( 2)Cl 5 / 69. RY*( 1) C 3 1.01 1.09 0.030 23. LP ( 2)Cl 5 /164. BD*( 1) C 1 - C 2 0.86 0.68 0.022 23. LP ( 2)Cl 5 /168. BD*( 1) C 2 - C 3 1.74 0.69 0.031 23. LP ( 2)Cl 5 /171. BD*( 1) C 3 - O 4 5.66 0.96 0.066 24. LP ( 3)Cl 5 / 72. RY*( 4) C 3 1.04 1.46 0.036 24. LP ( 3)Cl 5 /172. BD*( 2) C 3 - O 4 17.83 0.30 0.066 172. BD*( 2) C 3 - O 4 / 72. RY*( 4) C 3 0.93 1.16 0.107 172. BD*( 2) C 3 - O 4 / 92. RY*( 2) O 4 0.70 0.77 0.076 172. BD*( 2) C 3 - O 4 /169. BD*( 1) C 2 - H 6 0.65 0.39 0.050 172. BD*( 2) C 3 - O 4 /170. BD*( 1) C 2 - H 7 0.65 0.39 0.050 173. BD*( 1) C 3 -Cl 5 /113. RY*( 1)Cl 5 6.70 0.47 0.156 173. BD*( 1) C 3 -Cl 5 /135. RY*( 23)Cl 5 0.94 0.81 0.078 173. BD*( 1) C 3 -Cl 5 /164. BD*( 1) C 1 - C 2 0.62 0.30 0.038 173. BD*( 1) C 3 -Cl 5 /168. BD*( 1) C 2 - C 3 0.56 0.30 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5OCl) 1. BD ( 1) C 1 - C 2 1.98171 -0.64424 173(v),69(v),168(g),169(g) 170(g) 2. BD ( 1) C 1 - H 8 1.98520 -0.51817 168(v) 3. BD ( 1) C 1 - H 9 1.98876 -0.51753 170(v) 4. BD ( 1) C 1 - H 10 1.98876 -0.51753 169(v) 5. BD ( 1) C 2 - C 3 1.98437 -0.70320 91(v),165(v),171(g),25(v) 173(g) 6. BD ( 1) C 2 - H 6 1.95831 -0.52965 172(v),171(v),167(v),71(v) 7. BD ( 1) C 2 - H 7 1.95831 -0.52965 172(v),171(v),166(v),71(v) 8. BD ( 1) C 3 - O 4 1.99771 -1.19536 69(g),168(g),47(v) 9. BD ( 2) C 3 - O 4 1.99165 -0.43753 169(v),170(v),115(v) 10. BD ( 1) C 3 -Cl 5 1.98407 -0.65698 164(v),91(v),173(g),168(g) 47(v) 11. CR ( 1) C 1 1.99936 -10.04439 47(v) 12. CR ( 1) C 2 1.99913 -10.07551 171(v),69(v),70(v) 13. CR ( 1) C 3 1.99929 -10.22112 173(g),49(v),96(v),54(v) 14. CR ( 1) O 4 1.99969 -18.88210 69(v),168(v) 15. CR ( 1)Cl 5 2.00000 -100.24838 16. CR ( 2)Cl 5 1.99976 -10.49957 71(v),171(v),70(v) 17. CR ( 3)Cl 5 1.99994 -7.22593 18. CR ( 4)Cl 5 1.99999 -7.21892 19. CR ( 5)Cl 5 1.99999 -7.21989 20. LP ( 1) O 4 1.97599 -0.71535 69(v),168(v),173(v),82(v) 21. LP ( 2) O 4 1.77615 -0.31223 173(v),168(v),70(v),71(v) 22. LP ( 1)Cl 5 1.99317 -0.92790 71(v),168(v),171(v) 23. LP ( 2)Cl 5 1.97263 -0.32841 171(v),168(v),69(v),164(r) 24. LP ( 3)Cl 5 1.90182 -0.32448 172(v),72(v) 25. RY*( 1) C 1 0.00362 0.73540 26. RY*( 2) C 1 0.00119 0.86717 27. RY*( 3) C 1 0.00054 1.57616 28. RY*( 4) C 1 0.00030 1.33772 29. RY*( 5) C 1 0.00017 0.71562 30. RY*( 6) C 1 0.00011 1.33450 31. RY*( 7) C 1 0.00006 0.74304 32. RY*( 8) C 1 0.00003 1.56562 33. RY*( 9) C 1 0.00000 2.84277 34. RY*( 10) C 1 0.00000 23.19706 35. RY*( 11) C 1 0.00000 1.12028 36. RY*( 12) C 1 0.00000 3.20945 37. RY*( 13) C 1 0.00001 2.23165 38. RY*( 14) C 1 0.00001 2.25723 39. RY*( 15) C 1 0.00000 1.35815 40. RY*( 16) C 1 0.00000 2.14504 41. RY*( 17) C 1 0.00000 1.63155 42. RY*( 18) C 1 0.00001 2.96202 43. RY*( 19) C 1 0.00000 0.73756 44. RY*( 20) C 1 0.00000 3.13836 45. RY*( 21) C 1 0.00000 0.77833 46. RY*( 22) C 1 0.00000 3.16773 47. RY*( 1) C 2 0.00305 0.76496 48. RY*( 2) C 2 0.00153 0.87014 49. RY*( 3) C 2 0.00125 0.81147 50. RY*( 4) C 2 0.00102 1.17541 51. RY*( 5) C 2 0.00044 1.33461 52. RY*( 6) C 2 0.00032 1.80404 53. RY*( 7) C 2 0.00029 1.05074 54. RY*( 8) C 2 0.00024 1.38458 55. RY*( 9) C 2 0.00012 3.28458 56. RY*( 10) C 2 0.00012 2.23131 57. RY*( 11) C 2 0.00004 1.01700 58. RY*( 12) C 2 0.00001 0.93228 59. RY*( 13) C 2 0.00000 2.25112 60. RY*( 14) C 2 0.00000 2.46899 61. RY*( 15) C 2 0.00000 22.96550 62. RY*( 16) C 2 0.00000 0.53359 63. RY*( 17) C 2 0.00000 1.05058 64. RY*( 18) C 2 0.00000 3.19519 65. RY*( 19) C 2 0.00000 2.87897 66. RY*( 20) C 2 0.00001 3.39937 67. RY*( 21) C 2 0.00001 1.52214 68. RY*( 22) C 2 0.00000 3.20858 69. RY*( 1) C 3 0.02318 0.76103 70. RY*( 2) C 3 0.00541 1.43528 71. RY*( 3) C 3 0.00432 1.50581 72. RY*( 4) C 3 0.00385 1.13355 73. RY*( 5) C 3 0.00102 1.46869 74. RY*( 6) C 3 0.00092 2.00904 75. RY*( 7) C 3 0.00040 1.33624 76. RY*( 8) C 3 0.00020 1.77292 77. RY*( 9) C 3 0.00008 3.90488 78. RY*( 10) C 3 0.00007 4.35948 79. RY*( 11) C 3 0.00004 1.10840 80. RY*( 12) C 3 0.00002 2.44459 81. RY*( 13) C 3 0.00002 2.99194 82. RY*( 14) C 3 0.00000 3.80582 83. RY*( 15) C 3 0.00000 14.94052 84. RY*( 16) C 3 0.00000 3.02304 85. RY*( 17) C 3 0.00000 0.93916 86. RY*( 18) C 3 0.00000 2.66825 87. RY*( 19) C 3 0.00000 2.31265 88. RY*( 20) C 3 0.00000 3.40599 89. RY*( 21) C 3 0.00000 2.65300 90. RY*( 22) C 3 0.00000 2.78446 91. RY*( 1) O 4 0.00639 0.69099 92. RY*( 2) O 4 0.00183 0.74182 93. RY*( 3) O 4 0.00111 0.51891 94. RY*( 4) O 4 0.00077 1.16648 95. RY*( 5) O 4 0.00016 2.05802 96. RY*( 6) O 4 0.00014 1.62087 97. RY*( 7) O 4 0.00007 1.48148 98. RY*( 8) O 4 0.00004 2.04206 99. RY*( 9) O 4 0.00002 1.27225 100. RY*( 10) O 4 0.00001 2.81680 101. RY*( 11) O 4 0.00001 1.58976 102. RY*( 12) O 4 0.00000 4.88105 103. RY*( 13) O 4 0.00000 4.99691 104. RY*( 14) O 4 0.00000 6.17227 105. RY*( 15) O 4 0.00000 49.49012 106. RY*( 16) O 4 0.00000 6.46846 107. RY*( 17) O 4 0.00000 1.47876 108. RY*( 18) O 4 0.00000 6.54857 109. RY*( 19) O 4 0.00000 1.55657 110. RY*( 20) O 4 0.00000 6.71579 111. RY*( 21) O 4 0.00000 3.30815 112. RY*( 22) O 4 0.00000 6.71142 113. RY*( 1)Cl 5 0.00328 0.52432 114. RY*( 2)Cl 5 0.00132 0.68730 115. RY*( 3)Cl 5 0.00108 0.56970 116. RY*( 4)Cl 5 0.00026 0.49207 117. RY*( 5)Cl 5 0.00021 0.72154 118. RY*( 6)Cl 5 0.00007 0.80496 119. RY*( 7)Cl 5 0.00004 0.82076 120. RY*( 8)Cl 5 0.00000 24.95654 121. RY*( 9)Cl 5 0.00001 0.65149 122. RY*( 10)Cl 5 0.00000 1.39688 123. RY*( 11)Cl 5 0.00000 2.92483 124. RY*( 12)Cl 5 0.00000 24.76766 125. RY*( 13)Cl 5 0.00000 0.67922 126. RY*( 14)Cl 5 0.00001 0.56996 127. RY*( 15)Cl 5 0.00000 2.90477 128. RY*( 16)Cl 5 0.00000 24.76604 129. RY*( 17)Cl 5 0.00000 16.39234 130. RY*( 18)Cl 5 0.00000 2.56367 131. RY*( 19)Cl 5 0.00000 208.30231 132. RY*( 20)Cl 5 0.00000 2.34176 133. RY*( 21)Cl 5 0.00000 1.12563 134. RY*( 22)Cl 5 0.00000 2.30441 135. RY*( 23)Cl 5 0.00001 0.86388 136. RY*( 24)Cl 5 0.00000 2.42415 137. RY*( 25)Cl 5 0.00000 3.48307 138. RY*( 26)Cl 5 0.00000 2.42966 139. RY*( 1) H 6 0.00108 0.69282 140. RY*( 2) H 6 0.00016 2.07868 141. RY*( 3) H 6 0.00012 2.00408 142. RY*( 4) H 6 0.00007 2.13513 143. RY*( 5) H 6 0.00003 2.74302 144. RY*( 1) H 7 0.00108 0.69282 145. RY*( 2) H 7 0.00016 2.07868 146. RY*( 3) H 7 0.00012 2.00408 147. RY*( 4) H 7 0.00007 2.13513 148. RY*( 5) H 7 0.00003 2.74302 149. RY*( 1) H 8 0.00062 0.81682 150. RY*( 2) H 8 0.00015 2.00162 151. RY*( 3) H 8 0.00010 1.91590 152. RY*( 4) H 8 0.00006 2.10780 153. RY*( 5) H 8 0.00001 2.63671 154. RY*( 1) H 9 0.00087 0.78536 155. RY*( 2) H 9 0.00015 2.00605 156. RY*( 3) H 9 0.00011 1.97601 157. RY*( 4) H 9 0.00007 2.11787 158. RY*( 5) H 9 0.00003 2.65384 159. RY*( 1) H 10 0.00087 0.78536 160. RY*( 2) H 10 0.00015 2.00605 161. RY*( 3) H 10 0.00011 1.97601 162. RY*( 4) H 10 0.00007 2.11787 163. RY*( 5) H 10 0.00003 2.65384 164. BD*( 1) C 1 - C 2 0.00958 0.35593 165. BD*( 1) C 1 - H 8 0.00507 0.38225 166. BD*( 1) C 1 - H 9 0.00681 0.38510 167. BD*( 1) C 1 - H 10 0.00681 0.38510 168. BD*( 1) C 2 - C 3 0.05916 0.36028 169. BD*( 1) C 2 - H 6 0.01384 0.36193 170. BD*( 1) C 2 - H 7 0.01384 0.36193 171. BD*( 1) C 3 - O 4 0.02310 0.62849 172. BD*( 2) C 3 - O 4 0.14716 -0.02465 72(g),92(g),169(v),170(v) 173. BD*( 1) C 3 -Cl 5 0.20157 0.05544 113(g),135(g),164(v) ------------------------------- Total Lewis 47.43578 ( 98.8245%) Valence non-Lewis 0.48694 ( 1.0145%) Rydberg non-Lewis 0.07728 ( 0.1610%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H5Cl1O1\ESSELMAN\15-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5OCl propionyl chloride\\0,1\C\C,1,1.525337963\C,2,1.504518289,1,113.09413 89\O,3,1.179433454,2,128.4340866,1,0.,0\Cl,3,1.837708197,2,111.7160462 ,1,180.,0\H,2,1.09393324,1,111.9853422,3,120.9538114,0\H,2,1.09393324, 1,111.9853422,3,-120.9538114,0\H,1,1.091224253,2,109.7735575,3,180.,0\ H,1,1.09051544,2,111.273202,3,-60.10043727,0\H,1,1.09051544,2,111.2732 02,3,60.10043727,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-652.857430 5\RMSD=3.366e-09\Dipole=-1.073598,0.,-0.5566282\Quadrupole=-0.8766159, 1.2223403,-0.3457244,0.,1.3557956,0.\PG=CS [SG(C3H1Cl1O1),X(H4)]\\@ The archive entry for this job was punched. IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 06:17:41 2026.