Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385112/Gau-108476.inp" -scrdir="/scratch/webmo-1704971/385112/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 108477. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-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; -------------------------- C2H2O2Cl(-1) chloroacetate -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.56053 B2 1.25561 B3 1.23742 B4 1.85695 B5 1.08668 B6 1.08668 A1 108.53185 A2 120.28177 A3 117.62023 A4 109.78737 A5 109.78737 D1 180. D2 180. D3 -60.24199 D4 60.24199 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 1.560529 3 8 0 1.190507 0.000000 1.959603 4 8 0 -1.068583 0.000000 2.184503 5 17 0 -1.645328 0.000000 -0.860897 6 1 0 0.507515 0.887679 -0.367875 7 1 0 0.507515 -0.887679 -0.367875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560529 0.000000 3 O 2.292891 1.255614 0.000000 4 O 2.431856 1.237422 2.270257 0.000000 5 Cl 1.856946 2.927526 3.999647 3.099531 0.000000 6 H 1.086682 2.182725 2.582945 3.128369 2.380290 7 H 1.086682 2.182725 2.582945 3.128369 2.380290 6 7 6 H 0.000000 7 H 1.775358 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.799451 -0.000000 2 6 0 1.079006 -0.327934 0.000000 3 8 0 2.215007 0.206919 0.000000 4 8 0 0.738459 -1.517573 0.000000 5 17 0 -1.783902 0.283756 -0.000000 6 1 0 0.112286 1.416132 0.887679 7 1 0 0.112286 1.416132 -0.887679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4065514 2.2938656 1.9020333 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 0.8588500000D+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 **** 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 **** There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.7161747601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.19D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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) = -688.243872694 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0027 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.38252 -18.89267 -18.89077 -10.08697 -10.06659 Alpha occ. eigenvalues -- -9.29641 -7.06018 -7.05174 -7.05161 -0.85576 Alpha occ. eigenvalues -- -0.77259 -0.68123 -0.52907 -0.34222 -0.30641 Alpha occ. eigenvalues -- -0.26517 -0.26104 -0.22350 -0.20519 -0.15325 Alpha occ. eigenvalues -- -0.14796 -0.08140 -0.07035 -0.06636 Alpha virt. eigenvalues -- 0.13433 0.13840 0.17918 0.18134 0.19973 Alpha virt. eigenvalues -- 0.21107 0.21153 0.21377 0.21952 0.21965 Alpha virt. eigenvalues -- 0.22831 0.24553 0.26262 0.30728 0.33634 Alpha virt. eigenvalues -- 0.35450 0.37937 0.38037 0.38791 0.41807 Alpha virt. eigenvalues -- 0.43584 0.44336 0.44695 0.48287 0.48753 Alpha virt. eigenvalues -- 0.53185 0.54300 0.56687 0.59474 0.59984 Alpha virt. eigenvalues -- 0.62224 0.63255 0.64532 0.67839 0.69894 Alpha virt. eigenvalues -- 0.70837 0.73795 0.78369 0.80987 0.81270 Alpha virt. eigenvalues -- 0.83213 0.87422 0.91804 0.95312 0.95348 Alpha virt. eigenvalues -- 1.02616 1.06130 1.13646 1.19486 1.22431 Alpha virt. eigenvalues -- 1.22684 1.23619 1.27269 1.30671 1.33965 Alpha virt. eigenvalues -- 1.35916 1.36912 1.38413 1.42239 1.44626 Alpha virt. eigenvalues -- 1.63762 1.72393 1.72873 1.74875 1.77983 Alpha virt. eigenvalues -- 1.84070 1.86823 1.89378 1.98423 2.08741 Alpha virt. eigenvalues -- 2.12788 2.24764 2.26605 2.27641 2.37097 Alpha virt. eigenvalues -- 2.43357 2.46268 2.50736 2.52689 2.54327 Alpha virt. eigenvalues -- 2.57134 2.57957 2.66516 2.66909 2.72951 Alpha virt. eigenvalues -- 2.74858 2.81491 2.88907 2.89936 2.98380 Alpha virt. eigenvalues -- 3.07087 3.19014 3.33692 3.47228 3.52422 Alpha virt. eigenvalues -- 3.55421 3.56378 3.62815 3.63361 3.69474 Alpha virt. eigenvalues -- 3.71598 3.83244 3.98480 4.03624 4.34374 Alpha virt. eigenvalues -- 4.39677 5.24339 5.26127 5.37321 5.41333 Alpha virt. eigenvalues -- 5.94980 6.29232 6.96821 7.02352 7.04819 Alpha virt. eigenvalues -- 7.07724 7.22591 7.32083 7.32927 7.42684 Alpha virt. eigenvalues -- 7.43599 7.52958 9.91071 24.03134 24.29041 Alpha virt. eigenvalues -- 26.03853 26.11750 27.06600 50.16372 50.21665 Alpha virt. eigenvalues -- 215.90557 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.38252 -18.89267 -18.89077 -10.08697 -10.06659 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00260 0.56301 2 2S -0.00000 0.00007 0.00006 0.00206 0.46326 3 2PX -0.00001 0.00009 0.00002 0.00021 -0.00123 4 2PY -0.00000 -0.00004 -0.00009 -0.00026 -0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -0.00056 -0.00014 0.00074 0.01982 7 3PX 0.00000 -0.00060 -0.00027 -0.00006 0.00224 8 3PY 0.00001 0.00057 0.00040 0.00026 0.00196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00051 -0.00171 -0.00214 0.00341 -0.01173 11 4PX -0.00033 -0.00255 0.00093 0.00064 0.00104 12 4PY -0.00010 -0.00019 0.00163 -0.00005 0.00411 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00044 0.01294 0.00712 0.00893 0.00234 15 5PX 0.00057 0.00274 -0.00055 0.00046 0.00174 16 5PY -0.00003 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0.00000 0.00000 0.00000 142 14D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 143 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 144 6 H 1S -0.00132 -0.00120 -0.00122 0.00000 0.00000 145 2S -0.00415 -0.00475 -0.00547 0.00000 0.00001 146 3S -0.00452 -0.00832 -0.00773 -0.00000 0.00001 147 4PX 0.00026 0.00008 -0.00007 0.00000 0.00000 148 4PY 0.00002 0.00000 -0.00006 0.00000 0.00000 149 4PZ -0.00005 -0.00006 0.00005 0.00000 0.00000 150 7 H 1S -0.00132 -0.00120 -0.00122 0.00000 0.00000 151 2S -0.00415 -0.00475 -0.00547 0.00000 0.00001 152 3S -0.00452 -0.00832 -0.00773 -0.00000 0.00001 153 4PX 0.00026 0.00008 -0.00007 0.00000 0.00000 154 4PY 0.00002 0.00000 -0.00006 0.00000 0.00000 155 4PZ -0.00005 -0.00006 0.00005 0.00000 0.00000 136 137 138 139 140 136 13D-1 0.00003 137 13D+2 0.00000 0.00067 138 13D-2 0.00000 0.00000 0.00036 139 14D 0 0.00000 0.00000 0.00000 0.00101 140 14D+1 0.00000 0.00000 0.00000 0.00000 0.00117 141 14D-1 0.00004 0.00000 0.00000 0.00000 0.00000 142 14D+2 0.00000 0.00062 -0.00000 0.00000 0.00000 143 14D-2 0.00000 -0.00000 0.00033 0.00000 0.00000 144 6 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00008 145 2S 0.00000 -0.00000 0.00001 0.00002 0.00059 146 3S 0.00000 -0.00001 -0.00000 -0.00006 0.00025 147 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 148 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 149 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 7 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00008 151 2S 0.00000 -0.00000 0.00001 0.00002 0.00059 152 3S 0.00000 -0.00001 -0.00000 -0.00006 0.00025 153 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 154 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 155 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 14D-1 0.00031 142 14D+2 0.00000 0.00292 143 14D-2 0.00000 -0.00000 0.00167 144 6 H 1S 0.00002 -0.00001 0.00006 0.08360 145 2S 0.00016 -0.00005 0.00038 0.08519 0.17555 146 3S 0.00006 -0.00012 -0.00002 0.01596 0.05120 147 4PX 0.00000 0.00001 0.00002 0.00000 0.00000 148 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 149 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 150 7 H 1S 0.00002 -0.00001 0.00006 -0.00001 -0.00078 151 2S 0.00016 -0.00005 0.00038 -0.00078 -0.00632 152 3S 0.00006 -0.00012 -0.00002 -0.00246 -0.01046 153 4PX 0.00000 0.00001 0.00002 -0.00000 -0.00000 154 4PY 0.00000 0.00002 0.00000 -0.00000 -0.00000 155 4PZ 0.00000 0.00000 0.00002 0.00004 0.00030 146 147 148 149 150 146 3S 0.03587 147 4PX 0.00000 0.00029 148 4PY 0.00000 0.00000 0.00081 149 4PZ 0.00000 0.00000 0.00000 0.00108 150 7 H 1S -0.00246 -0.00000 0.00000 0.00004 0.08360 151 2S -0.01046 -0.00000 0.00000 0.00030 0.08519 152 3S -0.00737 -0.00000 0.00000 -0.00012 0.01596 153 4PX -0.00000 0.00000 -0.00000 0.00000 0.00000 154 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 155 4PZ -0.00012 0.00000 0.00000 0.00007 0.00000 151 152 153 154 155 151 2S 0.17555 152 3S 0.05120 0.03587 153 4PX 0.00000 0.00000 0.00029 154 4PY 0.00000 0.00000 0.00000 0.00081 155 4PZ 0.00000 0.00000 0.00000 0.00000 0.00108 Gross orbital populations: 1 1 1 C 1S 1.10363 2 2S 0.88508 3 2PX 0.14671 4 2PY 0.22870 5 2PZ 0.23549 6 3S 0.79343 7 3PX 0.38270 8 3PY 0.51821 9 3PZ 0.51354 10 4S 0.42305 11 4PX 0.18218 12 4PY 0.31082 13 4PZ 0.26796 14 5S -0.02668 15 5PX 0.07069 16 5PY 0.00847 17 5PZ 0.00673 18 6D 0 0.00249 19 6D+1 0.00083 20 6D-1 0.00425 21 6D+2 0.00246 22 6D-2 0.00268 23 7D 0 0.00934 24 7D+1 0.02261 25 7D-1 0.00778 26 7D+2 0.03046 27 7D-2 0.02704 28 2 C 1S 1.10369 29 2S 0.88483 30 2PX 0.22468 31 2PY 0.23588 32 2PZ 0.15884 33 3S 0.77605 34 3PX 0.46629 35 3PY 0.46949 36 3PZ 0.37828 37 4S 0.16994 38 4PX 0.01727 39 4PY -0.03742 40 4PZ 0.22755 41 5S 0.11277 42 5PX 0.08503 43 5PY 0.03428 44 5PZ 0.03984 45 6D 0 0.00352 46 6D+1 0.00567 47 6D-1 0.00720 48 6D+2 0.01659 49 6D-2 0.02077 50 7D 0 0.00249 51 7D+1 0.03549 52 7D-1 0.05527 53 7D+2 0.09203 54 7D-2 0.12842 55 3 O 1S 1.08394 56 2S 0.90911 57 2PX 0.30679 58 2PY 0.35275 59 2PZ 0.31062 60 3S 1.00433 61 3PX 0.64464 62 3PY 0.71995 63 3PZ 0.64820 64 4S 0.89239 65 4PX 0.39763 66 4PY 0.56875 67 4PZ 0.54839 68 5S 0.03519 69 5PX 0.01895 70 5PY 0.08164 71 5PZ 0.06388 72 6D 0 0.00041 73 6D+1 0.00042 74 6D-1 0.00009 75 6D+2 0.00076 76 6D-2 0.00095 77 7D 0 0.00188 78 7D+1 0.00819 79 7D-1 0.00158 80 7D+2 0.00577 81 7D-2 0.00632 82 4 O 1S 1.08393 83 2S 0.90910 84 2PX 0.36856 85 2PY 0.30336 86 2PZ 0.30038 87 3S 1.00472 88 3PX 0.74657 89 3PY 0.64026 90 3PZ 0.63010 91 4S 0.88707 92 4PX 0.59332 93 4PY 0.37185 94 4PZ 0.53216 95 5S 0.03062 96 5PX 0.07872 97 5PY 0.00844 98 5PZ 0.05136 99 6D 0 0.00044 100 6D+1 0.00004 101 6D-1 0.00053 102 6D+2 0.00113 103 6D-2 0.00073 104 7D 0 0.00181 105 7D+1 0.00070 106 7D-1 0.00996 107 7D+2 0.00623 108 7D-2 0.00651 109 5 Cl 1S 0.77725 110 2S 1.18775 111 3S 0.89204 112 4S 1.09143 113 5S 1.00809 114 6S 1.03722 115 7S -0.11131 116 7PX -0.00958 117 7PY -0.00779 118 7PZ -0.00608 119 8PX 1.55162 120 8PY 1.54377 121 8PZ 1.54326 122 9PX 0.41358 123 9PY 0.42798 124 9PZ 0.42898 125 10PX 0.30775 126 10PY 0.39146 127 10PZ 0.39580 128 11PX 0.80175 129 11PY 1.03126 130 11PZ 1.05178 131 12PX 0.28955 132 12PY 0.53635 133 12PZ 0.56088 134 13D 0 0.00079 135 13D+1 0.00072 136 13D-1 0.00011 137 13D+2 0.00214 138 13D-2 0.00119 139 14D 0 0.00541 140 14D+1 0.00829 141 14D-1 0.00162 142 14D+2 0.01558 143 14D-2 0.01029 144 6 H 1S 0.28113 145 2S 0.50463 146 3S 0.06932 147 4PX 0.00416 148 4PY 0.00954 149 4PZ 0.01200 150 7 H 1S 0.28113 151 2S 0.50463 152 3S 0.06932 153 4PX 0.00416 154 4PY 0.00954 155 4PZ 0.01200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596934 -0.014946 -0.134981 -0.091048 -0.020680 0.412690 2 C -0.014946 4.834155 0.417102 0.445943 0.089756 -0.028639 3 O -0.134981 0.417102 8.387271 -0.084180 0.034243 -0.002963 4 O -0.091048 0.445943 -0.084180 8.340847 -0.043305 0.000172 5 Cl -0.020680 0.089756 0.034243 -0.043305 17.244460 -0.061776 6 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 0.601892 7 H 0.412690 -0.028639 -0.002963 0.000172 -0.061776 -0.040598 7 1 C 0.412690 2 C -0.028639 3 O -0.002963 4 O 0.000172 5 Cl -0.061776 6 H -0.040598 7 H 0.601892 Mulliken charges: 1 1 C -0.160659 2 C 0.285268 3 O -0.613528 4 O -0.568601 5 Cl -0.180923 6 H 0.119222 7 H 0.119222 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077785 2 C 0.285268 3 O -0.613528 4 O -0.568601 5 Cl -0.180923 Electronic spatial extent (au): = 588.1139 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8573 Y= 3.2300 Z= -0.0000 Tot= 5.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4292 YY= -45.9684 ZZ= -37.5638 XY= 2.6031 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7754 YY= 1.6854 ZZ= 10.0900 XY= 2.6031 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7045 YYY= 10.0450 ZZZ= 0.0000 XYY= -5.3429 XXY= -5.7954 XXZ= 0.0000 XZZ= 1.1112 YZZ= 0.5785 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -647.5172 YYYY= -207.3487 ZZZZ= -49.8094 XXXY= 42.3100 XXXZ= -0.0000 YYYX= 49.2983 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -135.3329 XXZZ= -103.8827 YYZZ= -38.2268 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 13.1123 N-N= 2.007161747601D+02 E-N=-2.041779170188D+03 KE= 6.863642402826D+02 Symmetry A' KE= 6.305849133875D+02 Symmetry A" KE= 5.577932689513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.382521 137.005570 2 O -18.892667 29.129350 3 O -18.890771 29.128846 4 O -10.086969 15.959228 5 O -10.066591 15.959864 6 O -9.296412 21.497124 7 O -7.060179 20.536058 8 O -7.051744 20.550450 9 O -7.051609 20.550876 10 O -0.855757 2.544016 11 O -0.772593 2.849432 12 O -0.681228 2.690711 13 O -0.529075 2.029708 14 O -0.342219 1.884846 15 O -0.306406 1.070029 16 O -0.265169 2.096128 17 O -0.261040 2.061744 18 O -0.223497 2.341332 19 O -0.205188 1.732819 20 O -0.153253 2.320150 21 O -0.147961 2.212867 22 O -0.081403 2.323498 23 O -0.070349 2.250449 24 O -0.066364 2.457024 25 V 0.134328 0.379565 26 V 0.138403 0.843336 27 V 0.179175 0.335496 28 V 0.181344 0.272532 29 V 0.199728 0.931023 30 V 0.211071 0.617231 31 V 0.211532 0.690658 32 V 0.213768 0.564725 33 V 0.219517 0.324054 34 V 0.219648 0.421595 35 V 0.228311 1.323331 36 V 0.245535 0.274736 37 V 0.262617 0.316359 38 V 0.307277 0.536013 39 V 0.336339 1.028077 40 V 0.354497 0.803579 41 V 0.379366 0.489090 42 V 0.380369 0.632672 43 V 0.387908 1.584136 44 V 0.418067 0.494722 45 V 0.435836 0.687701 46 V 0.443359 0.750688 47 V 0.446952 0.993939 48 V 0.482871 1.013832 49 V 0.487528 0.917101 50 V 0.531849 1.195715 51 V 0.542998 1.532347 52 V 0.566870 1.626395 53 V 0.594741 1.719827 54 V 0.599839 1.610025 55 V 0.622237 1.595521 56 V 0.632549 2.047442 57 V 0.645315 1.889822 58 V 0.678386 2.050659 59 V 0.698936 1.609899 60 V 0.708370 1.678931 61 V 0.737950 1.536205 62 V 0.783694 2.523047 63 V 0.809875 1.368717 64 V 0.812699 1.380489 65 V 0.832127 2.109898 66 V 0.874217 2.358046 67 V 0.918044 1.794870 68 V 0.953121 2.149337 69 V 0.953481 1.668373 70 V 1.026157 2.333197 71 V 1.061301 1.685691 72 V 1.136460 2.242107 73 V 1.194862 1.645716 74 V 1.224308 2.063169 75 V 1.226841 2.151672 76 V 1.236186 2.404501 77 V 1.272693 2.418119 78 V 1.306712 2.808468 79 V 1.339648 2.431216 80 V 1.359162 2.710004 81 V 1.369122 2.717012 82 V 1.384130 2.593213 83 V 1.422393 2.860253 84 V 1.446257 2.390631 85 V 1.637617 2.958564 86 V 1.723931 3.603693 87 V 1.728729 2.352565 88 V 1.748749 2.349343 89 V 1.779829 3.831721 90 V 1.840697 3.577266 91 V 1.868235 2.602267 92 V 1.893776 3.389137 93 V 1.984227 2.869303 94 V 2.087413 3.512220 95 V 2.127882 3.136811 96 V 2.247636 3.912258 97 V 2.266050 3.531105 98 V 2.276410 3.493834 99 V 2.370967 5.287146 100 V 2.433573 4.091729 101 V 2.462684 4.526850 102 V 2.507358 6.851315 103 V 2.526890 6.731290 104 V 2.543272 5.423715 105 V 2.571339 5.435976 106 V 2.579572 7.026156 107 V 2.665165 4.124039 108 V 2.669090 5.242166 109 V 2.729512 5.381987 110 V 2.748576 4.132225 111 V 2.814909 5.748484 112 V 2.889073 4.662968 113 V 2.899364 4.312937 114 V 2.983802 4.909462 115 V 3.070866 6.147960 116 V 3.190141 6.109176 117 V 3.336925 5.999439 118 V 3.472276 5.872430 119 V 3.524218 5.086373 120 V 3.554206 5.886625 121 V 3.563778 5.136685 122 V 3.628151 5.926734 123 V 3.633612 5.223552 124 V 3.694742 6.556590 125 V 3.715983 6.179580 126 V 3.832436 5.875220 127 V 3.984804 6.137304 128 V 4.036239 6.594083 129 V 4.343744 6.230734 130 V 4.396774 7.109889 131 V 5.243394 11.768113 132 V 5.261270 11.828693 133 V 5.373209 11.863460 134 V 5.413328 11.894144 135 V 5.949800 12.352865 136 V 6.292322 12.176612 137 V 6.968212 10.154821 138 V 7.023518 10.206377 139 V 7.048190 10.301071 140 V 7.077237 10.249577 141 V 7.225911 10.408062 142 V 7.320827 10.498769 143 V 7.329266 10.537239 144 V 7.426840 10.637951 145 V 7.435989 10.671478 146 V 7.529578 10.688775 147 V 9.910713 37.242815 148 V 24.031339 60.315403 149 V 24.290409 60.472784 150 V 26.038529 44.103876 151 V 26.117498 44.281087 152 V 27.066003 46.464413 153 V 50.163716 123.710108 154 V 50.216649 123.685926 155 V 215.905568 553.091258 Total kinetic energy from orbitals= 6.863642402826D+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: C2H2O2Cl(-1) chloroacetate Storage needed: 72905 in NPA, 96649 in NBO (********** available) GSVD: LWork= 8191 too small for GESVD, short by 22694 words or 22694 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -9.95082 2 C 1 S Val( 2S) 1.17414 -0.17899 3 C 1 S Ryd( 4S) 0.00178 1.24119 4 C 1 S Ryd( 3S) 0.00031 0.78463 5 C 1 S Ryd( 5S) 0.00000 23.41246 6 C 1 px Val( 2p) 0.84920 0.00667 7 C 1 px Ryd( 3p) 0.00541 0.78234 8 C 1 px Ryd( 4p) 0.00055 1.06442 9 C 1 px Ryd( 5p) 0.00020 2.68135 10 C 1 py Val( 2p) 1.17083 0.02590 11 C 1 py Ryd( 3p) 0.00362 0.62450 12 C 1 py Ryd( 4p) 0.00040 0.97518 13 C 1 py Ryd( 5p) 0.00009 2.78187 14 C 1 pz Val( 2p) 1.20442 0.04211 15 C 1 pz Ryd( 3p) 0.00022 0.63835 16 C 1 pz Ryd( 4p) 0.00011 0.93061 17 C 1 pz Ryd( 5p) 0.00016 2.76915 18 C 1 dxy Ryd( 3d) 0.00310 1.51021 19 C 1 dxy Ryd( 4d) 0.00005 3.56019 20 C 1 dxz Ryd( 3d) 0.00202 1.03837 21 C 1 dxz Ryd( 4d) 0.00009 3.33575 22 C 1 dyz Ryd( 3d) 0.00206 1.33888 23 C 1 dyz Ryd( 4d) 0.00018 3.65523 24 C 1 dx2y2 Ryd( 3d) 0.00359 1.32693 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.58642 26 C 1 dz2 Ryd( 3d) 0.00172 1.30285 27 C 1 dz2 Ryd( 4d) 0.00012 3.57535 28 C 2 S Cor( 1S) 1.99948 -9.97135 29 C 2 S Val( 2S) 0.74293 0.09342 30 C 2 S Ryd( 3S) 0.00410 1.15205 31 C 2 S Ryd( 4S) 0.00036 2.08305 32 C 2 S Ryd( 5S) 0.00004 21.33122 33 C 2 px Val( 2p) 0.83319 0.16773 34 C 2 px Ryd( 4p) 0.01604 1.28232 35 C 2 px Ryd( 3p) 0.00081 0.53436 36 C 2 px Ryd( 5p) 0.00017 2.51223 37 C 2 py Val( 2p) 0.82937 0.18333 38 C 2 py Ryd( 4p) 0.01693 1.35278 39 C 2 py Ryd( 3p) 0.00120 0.57495 40 C 2 py Ryd( 5p) 0.00024 2.48997 41 C 2 pz Val( 2p) 0.78980 0.08577 42 C 2 pz Ryd( 4p) 0.00303 0.96777 43 C 2 pz Ryd( 3p) 0.00048 0.43722 44 C 2 pz Ryd( 5p) 0.00038 2.58071 45 C 2 dxy Ryd( 4d) 0.00275 3.56623 46 C 2 dxy Ryd( 3d) 0.00003 3.27277 47 C 2 dxz Ryd( 4d) 0.00107 2.98112 48 C 2 dxz Ryd( 3d) 0.00002 2.48298 49 C 2 dyz Ryd( 4d) 0.00136 3.02751 50 C 2 dyz Ryd( 3d) 0.00003 2.59963 51 C 2 dx2y2 Ryd( 4d) 0.00194 3.57790 52 C 2 dx2y2 Ryd( 3d) 0.00009 3.15163 53 C 2 dz2 Ryd( 4d) 0.00029 3.09037 54 C 2 dz2 Ryd( 3d) 0.00031 2.62068 55 O 3 S Cor( 1S) 1.99977 -18.64764 56 O 3 S Val( 2S) 1.72945 -0.68462 57 O 3 S Ryd( 3S) 0.00081 1.18386 58 O 3 S Ryd( 4S) 0.00033 1.85082 59 O 3 S Ryd( 5S) 0.00000 49.76451 60 O 3 px Val( 2p) 1.60007 -0.07931 61 O 3 px Ryd( 3p) 0.00208 0.67572 62 O 3 px Ryd( 4p) 0.00007 1.70254 63 O 3 px Ryd( 5p) 0.00011 5.35179 64 O 3 py Val( 2p) 1.79868 -0.06199 65 O 3 py Ryd( 3p) 0.00430 0.69193 66 O 3 py Ryd( 4p) 0.00009 1.75217 67 O 3 py Ryd( 5p) 0.00002 5.01254 68 O 3 pz Val( 2p) 1.62652 -0.05418 69 O 3 pz Ryd( 3p) 0.00125 0.65784 70 O 3 pz Ryd( 4p) 0.00006 1.51828 71 O 3 pz Ryd( 5p) 0.00000 4.80174 72 O 3 dxy Ryd( 3d) 0.00600 2.07721 73 O 3 dxy Ryd( 4d) 0.00007 7.17814 74 O 3 dxz Ryd( 3d) 0.00474 1.78059 75 O 3 dxz Ryd( 4d) 0.00005 7.06362 76 O 3 dyz Ryd( 3d) 0.00058 1.73657 77 O 3 dyz Ryd( 4d) 0.00000 6.99602 78 O 3 dx2y2 Ryd( 3d) 0.00508 2.06675 79 O 3 dx2y2 Ryd( 4d) 0.00005 7.17706 80 O 3 dz2 Ryd( 3d) 0.00184 1.92203 81 O 3 dz2 Ryd( 4d) 0.00001 7.08890 82 O 4 S Cor( 1S) 1.99975 -18.63727 83 O 4 S Val( 2S) 1.71714 -0.67774 84 O 4 S Ryd( 3S) 0.00195 1.33177 85 O 4 S Ryd( 4S) 0.00022 1.51905 86 O 4 S Ryd( 5S) 0.00000 49.81030 87 O 4 px Val( 2p) 1.84586 -0.05468 88 O 4 px Ryd( 3p) 0.00362 0.75193 89 O 4 px Ryd( 4p) 0.00006 1.31258 90 O 4 px Ryd( 5p) 0.00001 5.33373 91 O 4 py Val( 2p) 1.58836 -0.08332 92 O 4 py Ryd( 3p) 0.00154 0.72669 93 O 4 py Ryd( 4p) 0.00007 1.52909 94 O 4 py Ryd( 5p) 0.00009 5.63589 95 O 4 pz Val( 2p) 1.57340 -0.04800 96 O 4 pz Ryd( 3p) 0.00126 0.66423 97 O 4 pz Ryd( 4p) 0.00009 1.14400 98 O 4 pz Ryd( 5p) 0.00001 5.19213 99 O 4 dxy Ryd( 3d) 0.00585 2.01090 100 O 4 dxy Ryd( 4d) 0.00007 7.17916 101 O 4 dxz Ryd( 3d) 0.00023 1.71412 102 O 4 dxz Ryd( 4d) 0.00000 6.97615 103 O 4 dyz Ryd( 3d) 0.00534 1.80806 104 O 4 dyz Ryd( 4d) 0.00005 7.08640 105 O 4 dx2y2 Ryd( 3d) 0.00558 2.12871 106 O 4 dx2y2 Ryd( 4d) 0.00003 7.18447 107 O 4 dz2 Ryd( 3d) 0.00184 1.89556 108 O 4 dz2 Ryd( 4d) 0.00001 7.06880 109 Cl 5 S Cor( 1S) 2.00000 -100.16711 110 Cl 5 S Cor( 2S) 1.99983 -10.24857 111 Cl 5 S Val( 3S) 1.87355 -0.81283 112 Cl 5 S Ryd( 4S) 0.00707 0.49083 113 Cl 5 S Ryd( 5S) 0.00048 1.63851 114 Cl 5 S Ryd( 6S) 0.00000 17.13609 115 Cl 5 S Ryd( 7S) 0.00000 208.02960 116 Cl 5 px Cor( 2p) 1.99996 -7.05387 117 Cl 5 px Val( 3p) 1.37319 -0.12279 118 Cl 5 px Ryd( 4p) 0.00454 0.54654 119 Cl 5 px Ryd( 5p) 0.00023 0.71319 120 Cl 5 px Ryd( 6p) 0.00001 3.29961 121 Cl 5 px Ryd( 7p) 0.00000 25.67590 122 Cl 5 py Cor( 2p) 1.99999 -7.04771 123 Cl 5 py Val( 3p) 1.92909 -0.15394 124 Cl 5 py Ryd( 4p) 0.00192 0.52462 125 Cl 5 py Ryd( 5p) 0.00031 0.68327 126 Cl 5 py Ryd( 6p) 0.00000 2.73008 127 Cl 5 py Ryd( 7p) 0.00000 25.52055 128 Cl 5 pz Cor( 2p) 1.99999 -7.04734 129 Cl 5 pz Val( 3p) 1.98290 -0.16072 130 Cl 5 pz Ryd( 4p) 0.00163 0.48172 131 Cl 5 pz Ryd( 5p) 0.00018 0.66549 132 Cl 5 pz Ryd( 6p) 0.00002 2.65145 133 Cl 5 pz Ryd( 7p) 0.00000 25.48540 134 Cl 5 dxy Ryd( 3d) 0.00168 1.08103 135 Cl 5 dxy Ryd( 4d) 0.00003 2.70099 136 Cl 5 dxz Ryd( 3d) 0.00124 0.95685 137 Cl 5 dxz Ryd( 4d) 0.00000 2.62795 138 Cl 5 dyz Ryd( 3d) 0.00037 0.83031 139 Cl 5 dyz Ryd( 4d) 0.00003 2.42250 140 Cl 5 dx2y2 Ryd( 3d) 0.00271 1.21584 141 Cl 5 dx2y2 Ryd( 4d) 0.00005 2.76125 142 Cl 5 dz2 Ryd( 3d) 0.00105 0.97563 143 Cl 5 dz2 Ryd( 4d) 0.00009 2.53720 144 H 6 S Val( 1S) 0.80461 0.16766 145 H 6 S Ryd( 2S) 0.00142 0.73458 146 H 6 S Ryd( 3S) 0.00018 2.33233 147 H 6 px Ryd( 2p) 0.00011 2.14611 148 H 6 py Ryd( 2p) 0.00016 2.38568 149 H 6 pz Ryd( 2p) 0.00022 2.64857 150 H 7 S Val( 1S) 0.80461 0.16766 151 H 7 S Ryd( 2S) 0.00142 0.73458 152 H 7 S Ryd( 3S) 0.00018 2.33233 153 H 7 px Ryd( 2p) 0.00011 2.14611 154 H 7 py Ryd( 2p) 0.00016 2.38568 155 H 7 pz Ryd( 2p) 0.00022 2.64857 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom O 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42355 1.99907 4.39858 0.02590 6.42355 C 2 0.75357 1.99948 3.19528 0.05167 5.24643 O 3 -0.78201 1.99977 6.75472 0.02752 8.78201 O 4 -0.75243 1.99975 6.72476 0.02792 8.75243 Cl 5 -0.18217 9.99977 7.15874 0.02366 17.18217 H 6 0.19330 0.00000 0.80461 0.00208 0.80670 H 7 0.19330 0.00000 0.80461 0.00208 0.80670 ======================================================================= * Total * -1.00000 17.99785 29.84130 0.16085 48.00000 Natural Population -------------------------------------------------------- Core 17.99785 ( 99.9881% of 18) Valence 29.84130 ( 99.4710% of 30) Natural Minimal Basis 47.83915 ( 99.6649% of 48) Natural Rydberg Basis 0.16085 ( 0.3351% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.17)2p( 3.22)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.74)2p( 2.45)4p( 0.04)4d( 0.01) O 3 [core]2S( 1.73)2p( 5.03)3p( 0.01)3d( 0.02) O 4 [core]2S( 1.72)2p( 5.01)3p( 0.01)3d( 0.02) Cl 5 [core]3S( 1.87)3p( 5.29)4S( 0.01)3d( 0.01)4p( 0.01) H 6 1S( 0.80) H 7 1S( 0.80) 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 46.65680 1.34320 9 9 0 6 5 3 0.23 2(2) 1.90 45.71010 2.28990 9 10 0 5 6 4 0.53 3(3) 1.90 46.65680 1.34320 9 9 0 6 5 3 0.23 4(1) 1.80 47.20025 0.79975 9 7 0 8 1 2 0.43 5(2) 1.80 47.15184 0.84816 9 7 0 8 1 2 0.53 6(3) 1.80 47.20025 0.79975 9 7 0 8 1 2 0.43 7(1) 1.70 47.20025 0.79975 9 7 0 8 1 2 0.43 8(2) 1.70 47.15184 0.84816 9 7 0 8 1 2 0.53 9(3) 1.70 47.20025 0.79975 9 7 0 8 1 2 0.43 10(1) 1.60 47.20025 0.79975 9 7 0 8 0 2 0.43 11(2) 1.60 47.20025 0.79975 9 7 0 8 0 2 0.43 12(1) 1.50 46.78838 1.21162 9 6 0 9 0 2 0.53 13(2) 1.50 46.78838 1.21162 9 6 0 9 0 2 0.53 14(1) 1.60 47.20025 0.79975 9 7 0 8 0 2 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99784 ( 99.988% of 18) Valence Lewis 29.20241 ( 97.341% of 30) ================== ============================ Total Lewis 47.20025 ( 98.334% of 48) ----------------------------------------------------- Valence non-Lewis 0.70702 ( 1.473% of 48) Rydberg non-Lewis 0.09272 ( 0.193% of 48) ================== ============================ Total non-Lewis 0.79975 ( 1.666% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98908) BD ( 1) C 1 - C 2 ( 56.13%) 0.7492* C 1 s( 31.04%)p 2.22( 68.82%)d 0.00( 0.14%) 0.0002 0.5571 0.0021 -0.0047 0.0007 0.4924 -0.0070 -0.0062 0.0010 -0.6674 -0.0135 0.0037 -0.0038 -0.0000 0.0000 0.0000 -0.0000 -0.0336 -0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0062 0.0010 -0.0140 -0.0015 ( 43.87%) 0.6623* C 2 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0001 0.5500 0.0317 0.0068 0.0023 -0.6261 0.0080 0.0134 0.0062 0.5505 0.0020 -0.0171 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0014 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0021 -0.0003 0.0117 2. (1.99250) BD ( 1) C 1 -Cl 5 ( 40.48%) 0.6362* C 1 s( 17.49%)p 4.69( 82.09%)d 0.02( 0.43%) -0.0001 -0.4177 0.0177 0.0089 0.0010 0.8590 -0.0200 -0.0145 -0.0118 0.2867 -0.0006 -0.0058 -0.0008 -0.0000 0.0000 0.0000 -0.0000 -0.0293 0.0026 -0.0000 -0.0000 -0.0000 0.0000 -0.0495 0.0050 0.0303 -0.0026 ( 59.52%) 0.7715*Cl 5 s( 16.02%)p 5.23( 83.71%)d 0.02( 0.27%) -0.0000 -0.0000 -0.3961 0.0564 -0.0098 0.0003 0.0000 -0.0000 -0.8776 0.0511 0.0088 -0.0009 -0.0001 -0.0000 -0.2529 0.0173 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0371 -0.0044 0.0248 0.0032 3. (1.98417) BD ( 1) C 1 - H 6 ( 59.93%) 0.7742* C 1 s( 25.73%)p 2.88( 74.14%)d 0.00( 0.13%) -0.0001 0.5072 0.0020 0.0062 -0.0001 0.0834 -0.0012 -0.0007 -0.0000 0.4850 -0.0060 0.0064 0.0003 0.7065 -0.0014 0.0039 0.0043 -0.0035 0.0035 -0.0003 0.0034 0.0277 0.0079 -0.0095 -0.0038 0.0166 0.0052 ( 40.07%) 0.6330* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0032 0.0000 -0.0012 -0.0077 -0.0134 4. (1.98417) BD ( 1) C 1 - H 7 ( 59.93%) 0.7742* C 1 s( 25.73%)p 2.88( 74.14%)d 0.00( 0.13%) -0.0001 0.5072 0.0020 0.0062 -0.0001 0.0834 -0.0012 -0.0007 -0.0000 0.4850 -0.0060 0.0064 0.0003 -0.7065 0.0014 -0.0039 -0.0043 -0.0035 0.0035 0.0003 -0.0034 -0.0277 -0.0079 -0.0095 -0.0038 0.0166 0.0052 ( 40.07%) 0.6330* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0032 0.0000 -0.0012 -0.0077 0.0134 5. (1.99171) BD ( 1) C 2 - O 3 ( 35.00%) 0.5916* C 2 s( 34.06%)p 1.93( 65.84%)d 0.00( 0.11%) -0.0001 0.5834 -0.0127 -0.0053 -0.0013 0.7583 -0.0611 -0.0055 -0.0048 0.2820 0.0052 -0.0103 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0054 -0.0140 0.0029 ( 65.00%) 0.8063* O 3 s( 37.51%)p 1.65( 62.04%)d 0.01( 0.45%) 0.0000 0.6123 -0.0138 0.0025 -0.0000 -0.7187 0.0224 0.0031 0.0039 -0.3210 0.0155 -0.0007 0.0011 0.0000 0.0000 0.0000 0.0000 0.0435 0.0040 0.0000 0.0000 0.0000 0.0000 0.0382 0.0027 -0.0330 -0.0026 6. (1.99671) BD ( 1) C 2 - O 4 ( 35.12%) 0.5926* C 2 s( 35.42%)p 1.82( 64.48%)d 0.00( 0.10%) -0.0000 0.5947 -0.0224 -0.0028 -0.0024 -0.1676 -0.0042 0.0048 0.0012 -0.7830 0.0594 0.0085 0.0035 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0056 -0.0112 0.0071 ( 64.88%) 0.8055* O 4 s( 39.21%)p 1.54( 60.30%)d 0.01( 0.48%) 0.0000 0.6261 -0.0096 -0.0060 -0.0001 0.2114 -0.0105 -0.0013 -0.0003 0.7468 -0.0235 -0.0027 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0327 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0034 -0.0325 -0.0026 7. (1.99083) BD ( 2) C 2 - O 4 ( 25.56%) 0.5056* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9974 0.0513 0.0213 0.0199 0.0000 0.0000 -0.0137 -0.0030 -0.0388 -0.0020 0.0000 0.0000 0.0000 0.0000 ( 74.44%) 0.8628* O 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 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 0.9983 -0.0030 0.0063 -0.0015 0.0000 0.0000 0.0120 0.0008 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 9. (1.99948) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -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 -0.0000 10. (1.99977) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0002 -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 11. (1.99975) 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 12. (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 13. (1.99983) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) -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 0.0001 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 14. (1.99996) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 15. (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 0.0000 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. (1.99999) 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 17. (1.97950) LP ( 1) O 3 s( 62.40%)p 0.60( 37.54%)d 0.00( 0.06%) -0.0004 0.7899 0.0078 -0.0016 0.0000 0.5466 -0.0068 -0.0022 0.0034 0.2766 -0.0027 -0.0011 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0003 0.0139 0.0004 18. (1.84896) LP ( 2) O 3 s( 0.06%)p99.99( 99.65%)d 4.82( 0.29%) 0.0000 0.0235 0.0046 0.0055 0.0000 0.4236 0.0022 -0.0003 0.0004 -0.9037 -0.0180 0.0004 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0394 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0366 0.0017 0.0015 0.0000 19. (1.63171) LP ( 3) O 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 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 0.9984 0.0020 0.0037 0.0011 0.0000 0.0000 -0.0533 0.0010 -0.0179 -0.0006 0.0000 0.0000 0.0000 0.0000 20. (1.97927) LP ( 1) O 4 s( 60.73%)p 0.65( 39.19%)d 0.00( 0.07%) -0.0005 0.7793 0.0062 0.0034 0.0001 -0.1762 0.0032 0.0011 -0.0013 -0.6007 0.0055 0.0004 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0189 0.0003 0.0148 0.0005 21. (1.87387) LP ( 2) O 4 s( 0.02%)p99.99( 99.70%)d11.91( 0.27%) 0.0001 0.0046 0.0141 -0.0032 -0.0001 0.9597 0.0144 -0.0027 -0.0004 -0.2755 -0.0010 -0.0004 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0465 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0006 0.0009 -0.0000 22. (1.99765) LP ( 1)Cl 5 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) -0.0000 -0.0001 0.9172 0.0146 -0.0019 0.0001 0.0000 -0.0001 -0.3696 0.0093 -0.0020 -0.0001 -0.0004 -0.0000 -0.1478 0.0052 -0.0008 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0031 0.0034 0.0012 23. (1.98364) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 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 0.9998 0.0175 0.0017 -0.0004 -0.0002 0.0000 0.0000 0.0052 0.0004 0.0054 -0.0017 0.0000 0.0000 0.0000 0.0000 24. (1.97862) LP ( 3)Cl 5 s( 0.17%)p99.99( 99.82%)d 0.06( 0.01%) -0.0000 -0.0001 0.0366 0.0182 0.0022 -0.0004 0.0000 -0.0001 -0.2904 -0.0003 -0.0008 -0.0002 -0.0000 -0.0001 0.9558 0.0145 0.0024 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0006 -0.0056 0.0034 25. (0.00664) RY*( 1) C 1 s( 0.38%)p99.99( 82.53%)d45.18( 17.09%) 0.0000 -0.0001 0.0319 0.0523 0.0050 -0.0487 -0.8437 0.0020 0.0169 -0.0100 -0.3305 -0.0329 0.0216 0.0000 -0.0000 -0.0000 0.0000 -0.2214 0.0318 -0.0000 0.0000 0.0000 -0.0000 -0.3089 0.0641 0.1431 -0.0295 26. (0.00396) RY*( 2) C 1 s( 27.22%)p 2.34( 63.57%)d 0.34( 9.21%) 0.0000 -0.0041 0.5172 -0.0683 0.0005 -0.0134 0.3490 -0.0959 0.0520 -0.0086 -0.6976 -0.1092 0.0565 -0.0000 -0.0000 -0.0000 -0.0000 0.1605 0.0333 0.0000 0.0000 0.0000 -0.0000 -0.2302 -0.0210 0.0809 0.0728 27. (0.00239) RY*( 3) C 1 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 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 -0.0075 -0.2919 0.1804 0.0414 0.0000 -0.0000 0.9144 -0.1244 0.1699 -0.0015 -0.0000 -0.0000 0.0000 -0.0000 28. (0.00202) RY*( 4) C 1 s( 2.81%)p 7.64( 21.48%)d26.95( 75.71%) -0.0000 0.0127 -0.0549 0.1574 0.0121 -0.0205 0.0696 -0.2193 0.0678 -0.0241 0.3455 0.1690 0.0908 0.0000 -0.0000 0.0000 0.0000 0.3784 -0.0466 -0.0000 0.0000 0.0000 0.0000 -0.7756 0.0646 0.0727 0.0278 29. (0.00121) RY*( 5) C 1 s( 19.17%)p 1.43( 27.37%)d 2.79( 53.46%) 0.0000 0.0017 0.4345 0.0523 0.0141 -0.0422 0.1248 -0.2576 0.1096 0.0012 0.3592 -0.2202 -0.0209 -0.0000 0.0000 0.0000 0.0000 -0.7022 0.0425 -0.0000 0.0000 0.0000 -0.0000 -0.1657 -0.0628 -0.0297 0.0860 30. (0.00075) RY*( 6) C 1 s( 45.62%)p 0.86( 39.17%)d 0.33( 15.21%) -0.0000 0.0039 0.6674 0.0958 -0.0397 0.0139 -0.2300 0.4280 -0.0162 0.0021 0.2566 0.2821 -0.0988 0.0000 -0.0000 0.0000 0.0000 0.2548 0.0024 -0.0000 0.0000 0.0000 0.0000 0.0954 0.0369 -0.2738 0.0416 31. (0.00038) RY*( 7) C 1 s( 0.00%)p 1.00( 24.54%)d 3.08( 75.46%) 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 -0.0373 -0.2099 -0.0507 0.4443 0.0000 -0.0000 -0.2198 0.0421 0.7994 0.2559 -0.0000 -0.0000 0.0000 -0.0000 32. (0.00022) RY*( 8) C 1 s( 11.22%)p 5.65( 63.36%)d 2.27( 25.43%) -0.0000 0.0107 0.0766 0.3258 -0.0025 -0.0045 0.0455 0.4050 -0.2839 -0.0221 0.1404 -0.4568 0.3975 0.0000 -0.0000 0.0000 0.0000 0.0735 0.0324 -0.0000 0.0000 0.0000 0.0000 -0.0043 -0.1547 0.4587 -0.1160 33. (0.00011) RY*( 9) C 1 s( 0.00%)p 1.00( 38.54%)d 1.59( 61.46%) -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 0.0085 -0.0876 0.0118 0.6144 0.0000 -0.0000 0.0963 0.4657 -0.4862 0.3900 0.0000 0.0000 -0.0000 0.0000 34. (0.00005) RY*(10) C 1 s( 30.24%)p 1.44( 43.47%)d 0.87( 26.28%) 35. (0.00002) RY*(11) C 1 s( 19.16%)p 2.81( 53.80%)d 1.41( 27.03%) 36. (0.00000) RY*(12) C 1 s( 2.28%)p38.08( 86.65%)d 4.87( 11.07%) 37. (0.00000) RY*(13) C 1 s( 32.51%)p 0.98( 31.82%)d 1.10( 35.66%) 38. (0.00000) RY*(14) C 1 s( 0.29%)p 3.30( 0.94%)d99.99( 98.77%) 39. (0.00000) RY*(15) C 1 s( 99.42%)p 0.00( 0.37%)d 0.00( 0.21%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 14.65%)d 5.83( 85.35%) 41. (0.00000) RY*(17) C 1 s( 6.45%)p12.71( 81.98%)d 1.80( 11.57%) 42. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 23.15%)d 3.32( 76.85%) 43. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 90.62%)d 0.10( 9.38%) 44. (0.00000) RY*(20) C 1 s( 0.66%)p 3.26( 2.15%)d99.99( 97.19%) 45. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 46. (0.00000) RY*(22) C 1 s( 2.58%)p 0.76( 1.97%)d36.92( 95.44%) 47. (0.02167) RY*( 1) C 2 s( 0.41%)p99.99( 98.88%)d 1.73( 0.71%) -0.0000 0.0066 0.0629 -0.0037 0.0091 -0.0395 -0.6712 0.0401 0.0082 -0.0407 -0.7273 0.0509 0.0439 -0.0000 -0.0000 -0.0000 -0.0000 0.0264 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0683 -0.0346 -0.0105 -0.0209 48. (0.01214) RY*( 2) C 2 s( 13.99%)p 5.44( 76.15%)d 0.70( 9.85%) 0.0000 0.0464 0.3646 0.0659 -0.0234 0.0489 0.6379 0.0944 -0.0237 -0.0406 -0.5656 -0.1292 0.0678 0.0000 0.0000 0.0000 0.0000 -0.2962 0.0149 0.0000 0.0000 0.0000 0.0000 0.0577 -0.0040 0.0473 0.0708 49. (0.00380) RY*( 3) C 2 s( 27.81%)p 0.86( 23.79%)d 1.74( 48.40%) 0.0000 0.0080 0.4795 -0.2176 -0.0285 -0.0081 0.1468 -0.2961 -0.0267 0.0074 -0.0686 0.3450 -0.0638 0.0000 0.0000 0.0000 0.0000 0.6483 0.0157 0.0000 0.0000 0.0000 0.0000 -0.1049 -0.0047 -0.1561 -0.1677 50. (0.00314) RY*( 4) C 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 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 0.0403 -0.0120 -0.0046 -0.0335 0.0000 0.0000 0.6253 0.0747 0.7720 0.0667 0.0000 0.0000 0.0000 0.0000 51. (0.00201) RY*( 5) C 2 s( 2.53%)p 8.06( 20.40%)d30.46( 77.07%) -0.0000 -0.0049 0.1356 0.0635 0.0535 -0.0170 -0.0330 -0.2385 0.0661 -0.0228 0.1083 -0.3232 0.1569 0.0000 0.0000 0.0000 0.0000 0.1451 -0.0302 0.0000 0.0000 0.0000 0.0000 0.8632 -0.0222 -0.0227 -0.0515 52. (0.00162) RY*( 6) C 2 s( 0.00%)p 1.00( 81.61%)d 0.23( 18.39%) 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 -0.0475 0.8254 -0.2465 0.2680 0.0000 0.0000 0.3392 0.0530 -0.2488 -0.0641 0.0000 0.0000 0.0000 0.0000 53. (0.00044) RY*( 7) C 2 s( 39.93%)p 1.31( 52.48%)d 0.19( 7.60%) -0.0000 -0.0163 0.6279 -0.0519 0.0450 0.0150 -0.2459 0.4750 -0.3426 -0.0152 0.3080 0.1153 -0.1123 0.0000 0.0000 0.0000 0.0000 -0.2009 0.0231 0.0000 0.0000 0.0000 0.0000 0.1144 -0.0426 0.1378 0.0340 54. (0.00029) RY*( 8) C 2 s( 45.16%)p 0.94( 42.53%)d 0.27( 12.32%) 0.0000 0.0054 0.0449 0.6608 -0.1131 0.0041 -0.0207 -0.3140 -0.0530 -0.0011 0.0230 0.5082 -0.2542 0.0000 0.0000 0.0000 0.0000 -0.2281 -0.1562 0.0000 0.0000 0.0000 0.0000 0.1378 0.0202 -0.1285 0.1040 55. (0.00012) RY*( 9) C 2 s( 21.19%)p 2.26( 47.99%)d 1.45( 30.82%) -0.0000 -0.0170 0.4233 0.0732 -0.1645 0.0135 -0.2011 -0.1883 0.5116 -0.0083 0.1430 -0.3451 0.0499 -0.0000 -0.0000 -0.0000 -0.0000 -0.1684 -0.1560 -0.0000 -0.0000 -0.0000 -0.0000 -0.2836 0.3708 -0.1716 0.0903 56. (0.00005) RY*(10) C 2 s( 20.52%)p 2.20( 45.19%)d 1.67( 34.28%) 57. (0.00004) RY*(11) C 2 s( 0.00%)p 1.00( 62.33%)d 0.60( 37.67%) 58. (0.00001) RY*(12) C 2 s( 29.64%)p 1.42( 42.01%)d 0.96( 28.35%) 59. (0.00000) RY*(13) C 2 s( 0.62%)p99.99( 98.15%)d 2.00( 1.23%) 60. (0.00000) RY*(14) C 2 s( 0.76%)p 5.67( 4.28%)d99.99( 94.97%) 61. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 63. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 35.19%)d 1.84( 64.81%) 65. (0.00000) RY*(19) C 2 s( 92.43%)p 0.07( 6.26%)d 0.01( 1.31%) 66. (0.00000) RY*(20) C 2 s( 1.75%)p18.44( 32.26%)d37.72( 65.99%) 67. (0.00001) RY*(21) C 2 s( 0.48%)p17.60( 8.47%)d99.99( 91.05%) 68. (0.00000) RY*(22) C 2 s( 2.94%)p 0.44( 1.29%)d32.52( 95.76%) 69. (0.00456) RY*( 1) O 3 s( 2.51%)p38.28( 95.96%)d 0.61( 1.54%) 0.0000 0.0028 0.1555 0.0295 -0.0006 -0.0126 0.5062 0.0856 -0.0311 0.0160 -0.8320 0.0460 -0.0145 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 -0.0740 -0.0000 -0.0000 -0.0000 -0.0000 -0.0616 0.0774 -0.0047 -0.0055 70. (0.00142) RY*( 2) O 3 s( 0.00%)p 1.00( 88.80%)d 0.13( 11.20%) 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 -0.0108 0.9356 -0.1119 0.0037 0.0000 0.0000 -0.2275 0.1769 0.1688 0.0224 0.0000 0.0000 0.0000 0.0000 71. (0.00081) RY*( 3) O 3 s( 26.81%)p 1.98( 53.15%)d 0.75( 20.04%) -0.0000 0.0022 -0.2308 0.4635 -0.0008 0.0051 -0.5613 0.0011 0.1663 -0.0118 -0.4187 -0.1146 0.0150 -0.0000 -0.0000 -0.0000 -0.0000 -0.1337 0.0118 -0.0000 -0.0000 -0.0000 -0.0000 0.4142 -0.0566 -0.0822 0.0287 72. (0.00035) RY*( 4) O 3 s( 67.77%)p 0.21( 14.26%)d 0.27( 17.97%) 0.0000 0.0124 0.7280 0.3842 0.0009 -0.0355 -0.2245 0.0458 -0.2268 -0.0156 0.0443 0.1447 -0.1193 0.0000 0.0000 0.0000 0.0000 -0.3232 0.0659 0.0000 0.0000 0.0000 0.0000 -0.2626 -0.0431 -0.0081 0.0074 73. (0.00011) RY*( 5) O 3 s( 6.65%)p 7.12( 47.38%)d 6.91( 45.97%) 0.0000 0.0053 -0.1772 0.1867 0.0146 -0.0259 -0.1643 -0.2392 -0.2187 0.0235 -0.0977 -0.5589 -0.1365 -0.0000 -0.0000 -0.0000 -0.0000 0.2496 -0.0459 -0.0000 -0.0000 -0.0000 -0.0000 -0.5576 0.2755 0.0303 -0.0872 74. (0.00007) RY*( 6) O 3 s( 31.28%)p 0.61( 19.22%)d 1.58( 49.50%) 75. (0.00006) RY*( 7) O 3 s( 0.00%)p 1.00( 28.69%)d 2.49( 71.31%) 76. (0.00005) RY*( 8) O 3 s( 0.71%)p76.29( 54.19%)d63.50( 45.10%) 77. (0.00000) RY*( 9) O 3 s( 1.09%)p88.95( 97.05%)d 1.71( 1.86%) 78. (0.00001) RY*(10) O 3 s( 5.50%)p16.12( 88.69%)d 1.05( 5.81%) 79. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 67.89%)d 0.47( 32.11%) 80. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 81. (0.00000) RY*(13) O 3 s( 46.64%)p 0.42( 19.80%)d 0.72( 33.56%) 82. (0.00000) RY*(14) O 3 s( 0.48%)p 7.17( 3.46%)d99.99( 96.06%) 83. (0.00000) RY*(15) O 3 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.01%) 84. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 3.74%)d25.71( 96.26%) 85. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 10.63%)d 8.41( 89.37%) 86. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 1.01%)d98.28( 98.99%) 87. (0.00001) RY*(19) O 3 s( 2.80%)p30.28( 84.87%)d 4.40( 12.33%) 88. (0.00000) RY*(20) O 3 s( 1.24%)p 1.84( 2.28%)d77.77( 96.48%) 89. (0.00000) RY*(21) O 3 s( 6.51%)p 3.11( 20.26%)d11.24( 73.22%) 90. (0.00000) RY*(22) O 3 s( 0.07%)p 2.88( 0.19%)d99.99( 99.75%) 91. (0.00413) RY*( 1) O 4 s( 17.01%)p 4.80( 81.59%)d 0.08( 1.40%) 0.0000 0.0011 0.4123 -0.0105 -0.0033 -0.0178 0.8358 -0.0190 -0.0056 0.0131 -0.3342 -0.0635 0.0288 0.0000 0.0000 0.0000 0.0000 0.0174 -0.0907 0.0000 0.0000 0.0000 0.0000 0.0554 -0.0474 -0.0110 0.0012 92. (0.00146) RY*( 2) O 4 s( 0.00%)p 1.00( 90.96%)d 0.10( 9.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9470 -0.1098 0.0267 0.0000 0.0000 -0.1437 -0.0054 0.1917 -0.1817 0.0000 0.0000 0.0000 0.0000 93. (0.00093) RY*( 3) O 4 s( 66.49%)p 0.33( 21.86%)d 0.18( 11.65%) 0.0000 0.0050 0.8116 -0.0785 0.0066 -0.0171 -0.2977 0.0936 -0.0404 0.0227 0.3231 0.0885 0.0811 0.0000 0.0000 0.0000 0.0000 0.2101 -0.0534 0.0000 0.0000 0.0000 0.0000 0.2509 -0.0539 -0.0601 0.0040 94. (0.00050) RY*( 4) O 4 s( 19.69%)p 3.47( 68.24%)d 0.61( 12.06%) 0.0000 -0.0048 0.0828 0.4358 -0.0104 -0.0130 -0.3510 -0.1564 0.0515 -0.0027 -0.7204 -0.0187 0.1123 0.0000 0.0000 0.0000 0.0000 0.2084 0.0176 0.0000 0.0000 0.0000 0.0000 0.2652 0.0021 0.0794 -0.0162 95. (0.00014) RY*( 5) O 4 s( 8.79%)p 2.23( 19.64%)d 8.15( 71.58%) 0.0000 0.0222 -0.0439 0.2920 0.0123 0.0322 0.1101 0.0818 0.1319 0.0543 0.2053 0.1075 0.3202 -0.0000 -0.0000 -0.0000 -0.0000 -0.5960 0.1929 -0.0000 -0.0000 -0.0000 -0.0000 0.5387 0.0532 0.1735 0.0142 96. (0.00005) RY*( 6) O 4 s( 0.00%)p 1.00( 66.98%)d 0.49( 33.02%) 97. (0.00005) RY*( 7) O 4 s( 5.90%)p12.73( 75.16%)d 3.21( 18.94%) 98. (0.00005) RY*( 8) O 4 s( 9.80%)p 2.16( 21.17%)d 7.05( 69.03%) 99. (0.00003) RY*( 9) O 4 s( 26.64%)p 2.28( 60.75%)d 0.47( 12.60%) 100. (0.00000) RY*(10) O 4 s( 0.27%)p99.99( 36.14%)d99.99( 63.59%) 101. (0.00000) RY*(11) O 4 s( 1.20%)p77.03( 92.75%)d 5.02( 6.05%) 102. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 103. (0.00000) RY*(13) O 4 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 104. (0.00000) RY*(14) O 4 s( 2.74%)p 1.69( 4.63%)d33.76( 92.63%) 105. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 30.88%)d 2.24( 69.12%) 106. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 1.33%)d74.20( 98.67%) 107. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 8.81%)d10.35( 91.19%) 108. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 3.02%)d32.13( 96.98%) 109. (0.00000) RY*(19) O 4 s( 39.88%)p 0.87( 34.62%)d 0.64( 25.51%) 110. (0.00000) RY*(20) O 4 s( 0.73%)p10.42( 7.57%)d99.99( 91.70%) 111. (0.00000) RY*(21) O 4 s( 0.87%)p87.33( 76.31%)d26.12( 22.82%) 112. (0.00000) RY*(22) O 4 s( 0.11%)p 2.52( 0.28%)d99.99( 99.60%) 113. (0.00415) RY*( 1)Cl 5 s( 6.03%)p 9.70( 58.48%)d 5.89( 35.49%) -0.0000 -0.0000 0.0148 0.2018 -0.1390 -0.0018 -0.0001 -0.0000 0.0513 0.6155 0.0437 -0.0045 0.0064 -0.0000 0.0131 -0.4033 0.1961 -0.0078 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2439 0.0047 0.0000 0.0000 0.0000 0.0000 -0.5345 0.0166 0.0927 0.0278 114. (0.00253) RY*( 2)Cl 5 s( 69.16%)p 0.18( 12.51%)d 0.27( 18.33%) -0.0000 -0.0000 -0.0032 0.7557 0.3471 0.0005 -0.0001 -0.0000 0.0102 -0.2244 -0.0009 -0.0517 -0.0083 -0.0000 -0.0096 -0.2623 0.0548 -0.0028 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1464 0.0116 0.0000 0.0000 0.0000 0.0000 0.1662 -0.0234 -0.3513 0.1007 115. (0.00247) RY*( 3)Cl 5 s( 0.00%)p 1.00( 43.01%)d 1.32( 56.99%) 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 0.0052 -0.6238 0.2013 -0.0211 -0.0041 0.0000 0.0000 0.6782 -0.0168 0.3260 -0.0584 0.0000 0.0000 0.0000 0.0000 116. (0.00132) RY*( 4)Cl 5 s( 19.28%)p 1.63( 31.34%)d 2.56( 49.38%) -0.0000 -0.0000 0.0145 0.4213 -0.1217 -0.0177 0.0000 -0.0000 0.0685 0.3285 -0.0406 -0.0221 -0.0001 -0.0000 0.0069 0.3843 -0.2257 0.0030 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6814 0.0538 -0.0000 -0.0000 -0.0000 -0.0000 -0.1124 0.0255 -0.0482 0.1045 117. (0.00021) RY*( 5)Cl 5 s( 0.00%)p 1.00( 60.22%)d 0.66( 39.78%) 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 -0.0077 0.4091 0.5861 0.3013 -0.0219 0.0000 0.0000 0.4221 0.0119 -0.3908 0.2585 0.0000 0.0000 0.0000 0.0000 118. (0.00018) RY*( 6)Cl 5 s( 4.48%)p21.00( 94.14%)d 0.31( 1.38%) -0.0000 -0.0000 0.0064 0.0408 0.2020 0.0479 -0.0006 -0.0000 0.0186 0.0232 0.8078 -0.0251 0.0124 -0.0000 -0.0028 0.4036 0.3525 -0.0009 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0758 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0800 0.0343 0.0156 -0.0134 119. (0.00009) RY*( 7)Cl 5 s( 9.63%)p 5.06( 48.72%)d 4.33( 41.65%) 120. (0.00006) RY*( 8)Cl 5 s( 0.00%)p 1.00( 49.65%)d 1.01( 50.35%) 121. (0.00001) RY*( 9)Cl 5 s( 6.07%)p12.48( 75.73%)d 3.00( 18.20%) 122. (0.00000) RY*(10)Cl 5 s( 98.91%)p 0.00( 0.35%)d 0.01( 0.73%) 123. (0.00000) RY*(11)Cl 5 s( 0.08%)p99.99( 99.64%)d 3.79( 0.29%) 124. (0.00000) RY*(12)Cl 5 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 125. (0.00000) RY*(13)Cl 5 s( 0.00%)p 1.00( 45.22%)d 1.21( 54.78%) 126. (0.00000) RY*(14)Cl 5 s( 72.37%)p 0.36( 25.74%)d 0.03( 1.89%) 127. (0.00000) RY*(15)Cl 5 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 128. (0.00000) RY*(16)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 129. (0.00000) RY*(17)Cl 5 s( 0.06%)p99.99( 99.82%)d 2.28( 0.13%) 130. (0.00000) RY*(18)Cl 5 s( 0.24%)p10.09( 2.41%)d99.99( 97.35%) 131. (0.00000) RY*(19)Cl 5 s( 1.99%)p47.46( 94.50%)d 1.76( 3.50%) 132. (0.00000) RY*(20)Cl 5 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 133. (0.00000) RY*(21)Cl 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 134. (0.00000) RY*(22)Cl 5 s( 0.00%)p 1.00( 4.82%)d19.76( 95.18%) 135. (0.00000) RY*(23)Cl 5 s( 2.19%)p19.15( 42.01%)d25.43( 55.79%) 136. (0.00000) RY*(24)Cl 5 s( 0.10%)p 6.73( 0.70%)d99.99( 99.20%) 137. (0.00000) RY*(25)Cl 5 s( 8.24%)p 1.69( 13.95%)d 9.44( 77.81%) 138. (0.00000) RY*(26)Cl 5 s( 0.84%)p 0.68( 0.57%)d99.99( 98.59%) 139. (0.00147) RY*( 1) H 6 s( 96.38%)p 0.04( 3.62%) -0.0055 0.9817 0.0009 -0.0943 -0.1429 -0.0830 140. (0.00019) RY*( 2) H 6 s( 83.97%)p 0.19( 16.03%) 0.0025 -0.0183 0.9161 -0.3193 -0.0471 0.2371 141. (0.00011) RY*( 3) H 6 s( 0.66%)p99.99( 99.34%) 0.0009 -0.0037 0.0814 0.6256 -0.6677 0.3951 142. (0.00008) RY*( 4) H 6 s( 14.36%)p 5.96( 85.64%) 143. (0.00005) RY*( 5) H 6 s( 4.65%)p20.51( 95.35%) 144. (0.00147) RY*( 1) H 7 s( 96.38%)p 0.04( 3.62%) -0.0055 0.9817 0.0009 -0.0943 -0.1429 0.0830 145. (0.00019) RY*( 2) H 7 s( 83.97%)p 0.19( 16.03%) 0.0025 -0.0183 0.9161 -0.3193 -0.0471 -0.2371 146. (0.00011) RY*( 3) H 7 s( 0.66%)p99.99( 99.34%) 0.0009 -0.0037 0.0814 0.6256 -0.6677 -0.3951 147. (0.00008) RY*( 4) H 7 s( 14.36%)p 5.96( 85.64%) 148. (0.00005) RY*( 5) H 7 s( 4.65%)p20.51( 95.35%) 149. (0.12427) BD*( 1) C 1 - C 2 ( 43.87%) 0.6623* C 1 s( 31.04%)p 2.22( 68.82%)d 0.00( 0.14%) -0.0002 -0.5571 -0.0021 0.0047 -0.0007 -0.4924 0.0070 0.0062 -0.0010 0.6674 0.0135 -0.0037 0.0038 0.0000 -0.0000 -0.0000 0.0000 0.0336 0.0027 0.0000 0.0000 0.0000 -0.0000 0.0062 -0.0010 0.0140 0.0015 ( 56.13%) -0.7492* C 2 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) -0.0001 -0.5500 -0.0317 -0.0068 -0.0023 0.6261 -0.0080 -0.0134 -0.0062 -0.5505 -0.0020 0.0171 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0251 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0021 0.0021 0.0003 -0.0117 150. (0.06306) BD*( 1) C 1 -Cl 5 ( 59.52%) 0.7715* C 1 s( 17.49%)p 4.69( 82.09%)d 0.02( 0.43%) -0.0001 -0.4177 0.0177 0.0089 0.0010 0.8590 -0.0200 -0.0145 -0.0118 0.2867 -0.0006 -0.0058 -0.0008 -0.0000 0.0000 0.0000 -0.0000 -0.0293 0.0026 -0.0000 -0.0000 -0.0000 0.0000 -0.0495 0.0050 0.0303 -0.0026 ( 40.48%) -0.6362*Cl 5 s( 16.02%)p 5.23( 83.71%)d 0.02( 0.27%) -0.0000 -0.0000 -0.3961 0.0564 -0.0098 0.0003 0.0000 -0.0000 -0.8776 0.0511 0.0088 -0.0009 -0.0001 -0.0000 -0.2529 0.0173 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0371 -0.0044 0.0248 0.0032 151. (0.01640) BD*( 1) C 1 - H 6 ( 40.07%) 0.6330* C 1 s( 25.73%)p 2.88( 74.14%)d 0.00( 0.13%) 0.0001 -0.5072 -0.0020 -0.0062 0.0001 -0.0834 0.0012 0.0007 0.0000 -0.4850 0.0060 -0.0064 -0.0003 -0.7065 0.0014 -0.0039 -0.0043 0.0035 -0.0035 0.0003 -0.0034 -0.0277 -0.0079 0.0095 0.0038 -0.0166 -0.0052 ( 59.93%) -0.7742* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0032 -0.0000 0.0012 0.0077 0.0134 152. (0.01640) BD*( 1) C 1 - H 7 ( 40.07%) 0.6330* C 1 s( 25.73%)p 2.88( 74.14%)d 0.00( 0.13%) 0.0001 -0.5072 -0.0020 -0.0062 0.0001 -0.0834 0.0012 0.0007 0.0000 -0.4850 0.0060 -0.0064 -0.0003 0.7065 -0.0014 0.0039 0.0043 0.0035 -0.0035 -0.0003 0.0034 0.0277 0.0079 0.0095 0.0038 -0.0166 -0.0052 ( 59.93%) -0.7742* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0032 -0.0000 0.0012 0.0077 -0.0134 153. (0.05691) BD*( 1) C 2 - O 3 ( 65.00%) 0.8063* C 2 s( 34.06%)p 1.93( 65.84%)d 0.00( 0.11%) -0.0001 0.5834 -0.0127 -0.0053 -0.0013 0.7583 -0.0611 -0.0055 -0.0048 0.2820 0.0052 -0.0103 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0054 -0.0140 0.0029 ( 35.00%) -0.5916* O 3 s( 37.51%)p 1.65( 62.04%)d 0.01( 0.45%) 0.0000 0.6123 -0.0138 0.0025 -0.0000 -0.7187 0.0224 0.0031 0.0039 -0.3210 0.0155 -0.0007 0.0011 0.0000 0.0000 0.0000 0.0000 0.0435 0.0040 0.0000 0.0000 0.0000 0.0000 0.0382 0.0027 -0.0330 -0.0026 154. (0.05058) BD*( 1) C 2 - O 4 ( 64.88%) 0.8055* C 2 s( 35.42%)p 1.82( 64.48%)d 0.00( 0.10%) -0.0000 0.5947 -0.0224 -0.0028 -0.0024 -0.1676 -0.0042 0.0048 0.0012 -0.7830 0.0594 0.0085 0.0035 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0056 -0.0112 0.0071 ( 35.12%) -0.5926* O 4 s( 39.21%)p 1.54( 60.30%)d 0.01( 0.48%) 0.0000 0.6261 -0.0096 -0.0060 -0.0001 0.2114 -0.0105 -0.0013 -0.0003 0.7468 -0.0235 -0.0027 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0327 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0034 -0.0325 -0.0026 155. (0.37940) BD*( 2) C 2 - O 4 ( 74.44%) 0.8628* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9974 0.0513 0.0213 0.0199 0.0000 0.0000 -0.0137 -0.0030 -0.0388 -0.0020 0.0000 0.0000 0.0000 0.0000 ( 25.56%) -0.5056* O 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 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 0.9983 -0.0030 0.0063 -0.0015 0.0000 0.0000 0.0120 0.0008 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 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 90.0 313.7 90.0 305.2 8.6 90.0 138.4 4.6 2. BD ( 1) C 1 -Cl 5 90.0 196.1 90.0 199.0 2.9 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 25.2 90.0 21.8 3.4 90.0 203.9 1.3 6. BD ( 1) C 2 - O 4 90.0 254.0 90.0 256.9 2.8 -- -- -- 7. BD ( 2) C 2 - O 4 90.0 254.0 0.0 0.0 90.0 0.0 0.0 90.0 17. LP ( 1) O 3 -- -- 90.0 26.9 -- -- -- -- 18. LP ( 2) O 3 -- -- 90.0 294.8 -- -- -- -- 19. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 1) O 4 -- -- 90.0 253.9 -- -- -- -- 21. LP ( 2) O 4 -- -- 90.0 344.0 -- -- -- -- 23. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3)Cl 5 -- -- 90.0 106.7 -- -- -- -- 149. BD*( 1) C 1 - C 2 90.0 313.7 90.0 305.2 8.6 90.0 138.4 4.6 155. BD*( 2) C 2 - O 4 90.0 254.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 48. RY*( 2) C 2 0.81 1.93 0.035 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) O 3 1.92 1.28 0.044 1. BD ( 1) C 1 - C 2 / 91. RY*( 1) O 4 1.74 1.36 0.044 1. BD ( 1) C 1 - C 2 /113. RY*( 1)Cl 5 0.58 1.14 0.023 2. BD ( 1) C 1 -Cl 5 / 47. RY*( 1) C 2 0.58 1.80 0.029 2. BD ( 1) C 1 -Cl 5 /153. BD*( 1) C 2 - O 3 1.35 1.22 0.037 3. BD ( 1) C 1 - H 6 / 52. RY*( 6) C 2 0.60 1.41 0.026 3. BD ( 1) C 1 - H 6 /115. RY*( 3)Cl 5 0.62 1.11 0.023 3. BD ( 1) C 1 - H 6 /150. BD*( 1) C 1 -Cl 5 1.49 0.62 0.027 3. BD ( 1) C 1 - H 6 /154. BD*( 1) C 2 - O 4 1.51 1.16 0.038 3. BD ( 1) C 1 - H 6 /155. BD*( 2) C 2 - O 4 2.86 0.58 0.040 4. BD ( 1) C 1 - H 7 / 52. RY*( 6) C 2 0.60 1.41 0.026 4. BD ( 1) C 1 - H 7 /115. RY*( 3)Cl 5 0.62 1.11 0.023 4. BD ( 1) C 1 - H 7 /150. BD*( 1) C 1 -Cl 5 1.49 0.62 0.027 4. BD ( 1) C 1 - H 7 /154. BD*( 1) C 2 - O 4 1.51 1.16 0.038 4. BD ( 1) C 1 - H 7 /155. BD*( 2) C 2 - O 4 2.86 0.58 0.040 5. BD ( 1) C 2 - O 3 / 29. RY*( 5) C 1 0.54 2.23 0.031 5. BD ( 1) C 2 - O 3 / 47. RY*( 1) C 2 0.75 2.12 0.036 5. BD ( 1) C 2 - O 3 /150. BD*( 1) C 1 -Cl 5 2.25 1.04 0.044 5. BD ( 1) C 2 - O 3 /154. BD*( 1) C 2 - O 4 1.97 1.58 0.050 6. BD ( 1) C 2 - O 4 / 47. RY*( 1) C 2 0.87 2.15 0.039 6. BD ( 1) C 2 - O 4 / 48. RY*( 2) C 2 0.51 2.31 0.031 6. BD ( 1) C 2 - O 4 /153. BD*( 1) C 2 - O 3 2.03 1.58 0.051 7. BD ( 2) C 2 - O 4 / 70. RY*( 2) O 3 0.88 1.19 0.029 7. BD ( 2) C 2 - O 4 /151. BD*( 1) C 1 - H 6 1.20 0.71 0.026 7. BD ( 2) C 2 - O 4 /152. BD*( 1) C 1 - H 7 1.20 0.71 0.026 7. BD ( 2) C 2 - O 4 /155. BD*( 2) C 2 - O 4 1.74 0.36 0.025 8. CR ( 1) C 1 / 48. RY*( 2) C 2 1.00 11.44 0.096 8. CR ( 1) C 1 / 53. RY*( 7) C 2 0.63 11.31 0.075 8. CR ( 1) C 1 /150. BD*( 1) C 1 -Cl 5 2.67 10.19 0.150 9. CR ( 1) C 2 / 26. RY*( 2) C 1 0.72 10.82 0.079 10. CR ( 1) O 3 / 47. RY*( 1) C 2 3.87 19.97 0.249 10. CR ( 1) O 3 / 48. RY*( 2) C 2 1.38 20.13 0.149 10. CR ( 1) O 3 /154. BD*( 1) C 2 - O 4 1.07 19.43 0.131 11. CR ( 1) O 4 / 47. RY*( 1) C 2 4.42 19.96 0.267 11. CR ( 1) O 4 / 48. RY*( 2) C 2 1.53 20.12 0.157 11. CR ( 1) O 4 /153. BD*( 1) C 2 - O 3 1.15 19.39 0.135 13. CR ( 2)Cl 5 / 25. RY*( 1) C 1 1.23 11.05 0.104 17. LP ( 1) O 3 / 47. RY*( 1) C 2 10.70 1.83 0.125 17. LP ( 1) O 3 / 48. RY*( 2) C 2 2.77 2.00 0.066 17. LP ( 1) O 3 / 49. RY*( 3) C 2 0.94 2.56 0.044 17. LP ( 1) O 3 / 53. RY*( 7) C 2 0.59 1.87 0.030 17. LP ( 1) O 3 /149. BD*( 1) C 1 - C 2 1.32 1.01 0.034 17. LP ( 1) O 3 /154. BD*( 1) C 2 - O 4 3.33 1.29 0.059 18. LP ( 2) O 3 / 48. RY*( 2) C 2 0.86 1.54 0.034 18. LP ( 2) O 3 / 49. RY*( 3) C 2 0.70 2.10 0.036 18. LP ( 2) O 3 / 51. RY*( 5) C 2 0.61 2.75 0.038 18. LP ( 2) O 3 /149. BD*( 1) C 1 - C 2 17.19 0.56 0.088 18. LP ( 2) O 3 /150. BD*( 1) C 1 -Cl 5 4.72 0.30 0.034 18. LP ( 2) O 3 /154. BD*( 1) C 2 - O 4 18.32 0.84 0.113 19. LP ( 3) O 3 / 50. RY*( 4) C 2 1.68 3.09 0.071 19. LP ( 3) O 3 / 61. RY*( 15) C 2 0.61 2.29 0.037 19. LP ( 3) O 3 /155. BD*( 2) C 2 - O 4 108.94 0.26 0.150 20. LP ( 1) O 4 / 47. RY*( 1) C 2 12.38 1.82 0.134 20. LP ( 1) O 4 / 48. RY*( 2) C 2 3.84 1.98 0.078 20. LP ( 1) O 4 / 59. RY*( 13) C 2 1.97 2.45 0.062 20. LP ( 1) O 4 / 93. RY*( 3) O 4 0.51 1.95 0.028 20. LP ( 1) O 4 /149. BD*( 1) C 1 - C 2 1.77 1.00 0.038 20. LP ( 1) O 4 /153. BD*( 1) C 2 - O 3 3.53 1.25 0.060 21. LP ( 2) O 4 / 48. RY*( 2) C 2 0.87 1.54 0.034 21. LP ( 2) O 4 / 49. RY*( 3) C 2 0.69 2.10 0.035 21. LP ( 2) O 4 / 51. RY*( 5) C 2 0.77 2.74 0.042 21. LP ( 2) O 4 / 93. RY*( 3) O 4 0.55 1.51 0.027 21. LP ( 2) O 4 /149. BD*( 1) C 1 - C 2 23.58 0.55 0.102 21. LP ( 2) O 4 /153. BD*( 1) C 2 - O 3 21.65 0.80 0.120 22. LP ( 1)Cl 5 / 25. RY*( 1) C 1 1.48 1.55 0.043 22. LP ( 1)Cl 5 / 30. RY*( 6) C 1 0.78 1.84 0.034 23. LP ( 2)Cl 5 / 27. RY*( 3) C 1 0.82 1.10 0.027 23. LP ( 2)Cl 5 /151. BD*( 1) C 1 - H 6 2.64 0.70 0.038 23. LP ( 2)Cl 5 /152. BD*( 1) C 1 - H 7 2.64 0.70 0.038 24. LP ( 3)Cl 5 /149. BD*( 1) C 1 - C 2 4.26 0.66 0.049 24. LP ( 3)Cl 5 /151. BD*( 1) C 1 - H 6 0.81 0.70 0.021 24. LP ( 3)Cl 5 /152. BD*( 1) C 1 - H 7 0.81 0.70 0.021 149. BD*( 1) C 1 - C 2 / 26. RY*( 2) C 1 4.34 0.35 0.137 149. BD*( 1) C 1 - C 2 / 48. RY*( 2) C 2 0.63 0.99 0.085 149. BD*( 1) C 1 - C 2 / 53. RY*( 7) C 2 0.58 0.86 0.080 149. BD*( 1) C 1 - C 2 / 54. RY*( 8) C 2 0.70 1.97 0.133 149. BD*( 1) C 1 - C 2 /151. BD*( 1) C 1 - H 6 1.00 0.04 0.022 149. BD*( 1) C 1 - C 2 /152. BD*( 1) C 1 - H 7 1.00 0.04 0.022 155. BD*( 2) C 2 - O 4 / 50. RY*( 4) C 2 1.40 2.84 0.129 155. BD*( 2) C 2 - O 4 / 70. RY*( 2) O 3 0.52 0.82 0.043 155. BD*( 2) C 2 - O 4 / 92. RY*( 2) O 4 0.67 0.84 0.049 155. BD*( 2) C 2 - O 4 /107. RY*( 17) O 4 0.83 1.52 0.073 155. BD*( 2) C 2 - O 4 /151. BD*( 1) C 1 - H 6 1.75 0.34 0.049 155. BD*( 2) C 2 - O 4 /152. BD*( 1) C 1 - H 7 1.75 0.34 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2O2Cl) 1. BD ( 1) C 1 - C 2 1.98908 -0.44264 69(v),91(v),48(g),113(v) 2. BD ( 1) C 1 -Cl 5 1.99250 -0.47353 153(v),47(v) 3. BD ( 1) C 1 - H 6 1.98417 -0.37891 155(v),154(v),150(g),115(v) 52(v) 4. BD ( 1) C 1 - H 7 1.98417 -0.37891 155(v),154(v),150(g),115(v) 52(v) 5. BD ( 1) C 2 - O 3 1.99171 -0.80012 150(v),154(g),47(g),29(v) 6. BD ( 1) C 2 - O 4 1.99671 -0.82998 153(g),47(g),48(g) 7. BD ( 2) C 2 - O 4 1.99083 -0.16520 155(g),151(v),152(v),70(v) 8. CR ( 1) C 1 1.99907 -9.95077 150(g),48(v),53(v) 9. CR ( 1) C 2 1.99948 -9.97132 26(v) 10. CR ( 1) O 3 1.99977 -18.64888 47(v),48(v),154(v) 11. CR ( 1) O 4 1.99975 -18.63869 47(v),48(v),153(v),149(v) 12. CR ( 1)Cl 5 2.00000 -100.16711 13. CR ( 2)Cl 5 1.99983 -10.24882 25(v) 14. CR ( 3)Cl 5 1.99996 -7.05385 15. CR ( 4)Cl 5 1.99999 -7.04773 16. CR ( 5)Cl 5 1.99999 -7.04736 17. LP ( 1) O 3 1.97950 -0.51109 47(v),154(v),48(v),149(v) 49(v),53(v) 18. LP ( 2) O 3 1.84896 -0.05791 154(v),149(v),150(r),48(v) 49(v),51(v) 19. LP ( 3) O 3 1.63171 -0.05640 155(v),50(v),61(v) 20. LP ( 1) O 4 1.97927 -0.49809 47(v),48(v),153(v),59(v) 149(v),93(g) 21. LP ( 2) O 4 1.87387 -0.05388 149(v),153(v),48(v),51(v) 49(v),93(g) 22. LP ( 1)Cl 5 1.99765 -0.74512 25(v),30(v) 23. LP ( 2)Cl 5 1.98364 -0.16088 151(v),152(v),27(v) 24. LP ( 3)Cl 5 1.97862 -0.15823 149(v),151(v),152(v) 25. RY*( 1) C 1 0.00664 0.80402 26. RY*( 2) C 1 0.00396 0.84664 27. RY*( 3) C 1 0.00239 0.93467 28. RY*( 4) C 1 0.00202 1.06135 29. RY*( 5) C 1 0.00121 1.43357 30. RY*( 6) C 1 0.00075 1.09072 31. RY*( 7) C 1 0.00038 1.83286 32. RY*( 8) C 1 0.00022 1.07304 33. RY*( 9) C 1 0.00011 2.51008 34. RY*( 10) C 1 0.00005 1.25163 35. RY*( 11) C 1 0.00002 1.25124 36. RY*( 12) C 1 0.00000 2.42956 37. RY*( 13) C 1 0.00000 1.15365 38. RY*( 14) C 1 0.00000 3.53855 39. RY*( 15) C 1 0.00000 23.29739 40. RY*( 16) C 1 0.00000 3.14412 41. RY*( 17) C 1 0.00000 2.94762 42. RY*( 18) C 1 0.00000 3.54504 43. RY*( 19) C 1 0.00000 0.79074 44. RY*( 20) C 1 0.00000 3.51514 45. RY*( 21) C 1 0.00000 0.94351 46. RY*( 22) C 1 0.00000 3.50357 47. RY*( 1) C 2 0.02167 1.32204 48. RY*( 2) C 2 0.01214 1.48499 49. RY*( 3) C 2 0.00380 2.04465 50. RY*( 4) C 2 0.00314 3.03545 51. RY*( 5) C 2 0.00201 2.69075 52. RY*( 6) C 2 0.00162 1.03600 53. RY*( 7) C 2 0.00044 1.36044 54. RY*( 8) C 2 0.00029 2.46964 55. RY*( 9) C 2 0.00012 3.79943 56. RY*( 10) C 2 0.00005 1.62797 57. RY*( 11) C 2 0.00004 1.42924 58. RY*( 12) C 2 0.00001 2.58728 59. RY*( 13) C 2 0.00000 1.94966 60. RY*( 14) C 2 0.00000 3.31196 61. RY*( 15) C 2 0.00000 2.23101 62. RY*( 16) C 2 0.00000 2.55885 63. RY*( 17) C 2 0.00000 2.89394 64. RY*( 18) C 2 0.00000 1.89355 65. RY*( 19) C 2 0.00000 19.20741 66. RY*( 20) C 2 0.00000 3.13842 67. RY*( 21) C 2 0.00001 2.79489 68. RY*( 22) C 2 0.00000 2.76741 69. RY*( 1) O 3 0.00456 0.84100 70. RY*( 2) O 3 0.00142 1.02447 71. RY*( 3) O 3 0.00081 1.34956 72. RY*( 4) O 3 0.00035 2.05533 73. RY*( 5) O 3 0.00011 2.20673 74. RY*( 6) O 3 0.00007 1.88243 75. RY*( 7) O 3 0.00006 1.76756 76. RY*( 8) O 3 0.00005 2.35786 77. RY*( 9) O 3 0.00000 5.17242 78. RY*( 10) O 3 0.00001 4.54203 79. RY*( 11) O 3 0.00000 1.51416 80. RY*( 12) O 3 0.00000 4.86579 81. RY*( 13) O 3 0.00000 1.46597 82. RY*( 14) O 3 0.00000 6.73007 83. RY*( 15) O 3 0.00000 49.78616 84. RY*( 16) O 3 0.00000 6.81594 85. RY*( 17) O 3 0.00000 1.70434 86. RY*( 18) O 3 0.00000 6.86461 87. RY*( 19) O 3 0.00001 1.73255 88. RY*( 20) O 3 0.00000 6.52658 89. RY*( 21) O 3 0.00000 1.83027 90. RY*( 22) O 3 0.00000 7.01410 91. RY*( 1) O 4 0.00413 0.92220 92. RY*( 2) O 4 0.00146 1.03945 93. RY*( 3) O 4 0.00093 1.45350 94. RY*( 4) O 4 0.00050 1.02658 95. RY*( 5) O 4 0.00014 2.80650 96. RY*( 6) O 4 0.00005 1.36148 97. RY*( 7) O 4 0.00005 3.15758 98. RY*( 8) O 4 0.00005 2.27194 99. RY*( 9) O 4 0.00003 1.72419 100. RY*( 10) O 4 0.00000 1.73858 101. RY*( 11) O 4 0.00000 4.70933 102. RY*( 12) O 4 0.00000 5.09083 103. RY*( 13) O 4 0.00000 49.80820 104. RY*( 14) O 4 0.00000 6.11346 105. RY*( 15) O 4 0.00000 1.59704 106. RY*( 16) O 4 0.00000 6.90279 107. RY*( 17) O 4 0.00000 1.71669 108. RY*( 18) O 4 0.00000 6.87896 109. RY*( 19) O 4 0.00000 1.98610 110. RY*( 20) O 4 0.00000 6.46464 111. RY*( 21) O 4 0.00000 4.22319 112. RY*( 22) O 4 0.00000 7.00949 113. RY*( 1)Cl 5 0.00415 0.70038 114. RY*( 2)Cl 5 0.00253 0.47912 115. RY*( 3)Cl 5 0.00247 0.72753 116. RY*( 4)Cl 5 0.00132 0.79104 117. RY*( 5)Cl 5 0.00021 0.50326 118. RY*( 6)Cl 5 0.00018 0.89770 119. RY*( 7)Cl 5 0.00009 1.30423 120. RY*( 8)Cl 5 0.00006 0.88274 121. RY*( 9)Cl 5 0.00001 0.91810 122. RY*( 10)Cl 5 0.00000 17.04861 123. RY*( 11)Cl 5 0.00000 2.77117 124. RY*( 12)Cl 5 0.00000 25.32337 125. RY*( 13)Cl 5 0.00000 0.69147 126. RY*( 14)Cl 5 0.00000 1.36411 127. RY*( 15)Cl 5 0.00000 2.80912 128. RY*( 16)Cl 5 0.00000 25.42448 129. RY*( 17)Cl 5 0.00000 25.52227 130. RY*( 18)Cl 5 0.00000 2.66158 131. RY*( 19)Cl 5 0.00000 2.96969 132. RY*( 20)Cl 5 0.00000 2.63223 133. RY*( 21)Cl 5 0.00000 208.03519 134. RY*( 22)Cl 5 0.00000 2.45103 135. RY*( 23)Cl 5 0.00000 0.96923 136. RY*( 24)Cl 5 0.00000 2.74206 137. RY*( 25)Cl 5 0.00000 1.14407 138. RY*( 26)Cl 5 0.00000 2.60614 139. RY*( 1) H 6 0.00147 0.83552 140. RY*( 2) H 6 0.00019 2.35195 141. RY*( 3) H 6 0.00011 2.11042 142. RY*( 4) H 6 0.00008 2.16195 143. RY*( 5) H 6 0.00005 2.78489 144. RY*( 1) H 7 0.00147 0.83552 145. RY*( 2) H 7 0.00019 2.35195 146. RY*( 3) H 7 0.00011 2.11042 147. RY*( 4) H 7 0.00008 2.16195 148. RY*( 5) H 7 0.00005 2.78489 149. BD*( 1) C 1 - C 2 0.12427 0.49963 26(g),151(g),152(g),54(g) 114(v),53(g),48(g) 150. BD*( 1) C 1 -Cl 5 0.06306 0.23866 151. BD*( 1) C 1 - H 6 0.01640 0.54378 152. BD*( 1) C 1 - H 7 0.01640 0.54378 153. BD*( 1) C 2 - O 3 0.05691 0.74695 154. BD*( 1) C 2 - O 4 0.05058 0.77959 155. BD*( 2) C 2 - O 4 0.37940 0.19972 151(v),152(v),50(g),107(g) 92(g),70(v) ------------------------------- Total Lewis 47.20025 ( 98.3339%) Valence non-Lewis 0.70702 ( 1.4730%) Rydberg non-Lewis 0.09272 ( 0.1932%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C2H2Cl1O2(1-)\ESSELMAN\16 -May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H 2O2Cl(-1) chloroacetate\\-1,1\C\C,1,1.560529041\O,2,1.255613796,1,108. 5318547\O,2,1.237422001,1,120.2817685,3,180.,0\Cl,1,1.856945793,2,117. 6202299,3,180.,0\H,1,1.086681926,2,109.7873716,3,-60.24198502,0\H,1,1. 086681926,2,109.7873716,3,60.24198502,0\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-688.2438727\RMSD=2.158e-09\Dipole=-0.21769,0.,-1.9673451\Qu adrupole=-2.0367028,7.5016627,-5.4649599,0.,-5.0838945,0.\PG=CS [SG(C2 Cl1O2),X(H2)]\\@ The archive entry for this job was punched. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 46.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:20:48 2026.