Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33168/Gau-1450195.inp" -scrdir="/scratch/webmo-1704971/33168/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1450196. 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). 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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 14-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=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; ----------------- O3Cl(-1) chlorate ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.54692 B2 1.9903 B3 1.54692 A1 125.92011 A2 108.15978 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.546924 3 8 0 1.611816 0.000000 -1.167623 4 8 0 -1.469873 0.000000 -0.482126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 1.546924 0.000000 3 O 1.990300 3.157010 0.000000 4 O 1.546924 2.505508 3.157010 0.000000 Stoichiometry ClO3(1-) Framework group C2V[C2(OCl),SGV(O2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.034200 2 8 0 0.000000 -1.252754 0.941713 3 8 0 -0.000000 0.000000 -1.956100 4 8 0 0.000000 1.252754 0.941713 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0663884 5.6396359 3.6145853 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 0.1058190000D+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 **** 2 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 **** 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 **** There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 185 primitive gaussians, 124 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.1786517746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 116 RedAO= T EigKep= 3.29D-03 NBF= 49 12 22 33 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 22 33 ExpMin= 4.83D-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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=29009652. 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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -685.680015124 A.U. after 15 cycles NFock= 15 Conv=0.99D-09 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58448 -18.97729 -18.97728 -18.91366 -9.47182 Alpha occ. eigenvalues -- -7.23589 -7.23254 -7.22636 -0.96256 -0.82259 Alpha occ. eigenvalues -- -0.67901 -0.54232 -0.32928 -0.32251 -0.31928 Alpha occ. eigenvalues -- -0.17073 -0.15765 -0.14218 -0.08283 -0.07470 Alpha occ. eigenvalues -- -0.03301 Alpha virt. eigenvalues -- 0.01374 0.16386 0.17102 0.20165 0.20554 Alpha virt. eigenvalues -- 0.22917 0.23340 0.30614 0.31187 0.32755 Alpha virt. eigenvalues -- 0.33683 0.34188 0.39550 0.40471 0.40965 Alpha virt. eigenvalues -- 0.41919 0.42681 0.49846 0.50057 0.56064 Alpha virt. eigenvalues -- 0.60726 0.61839 0.64952 0.65538 0.71147 Alpha virt. eigenvalues -- 0.79686 0.96187 1.13730 1.19687 1.20675 Alpha virt. eigenvalues -- 1.22104 1.22197 1.27203 1.27950 1.29382 Alpha virt. eigenvalues -- 1.30148 1.32325 1.62831 1.63570 1.63819 Alpha virt. eigenvalues -- 1.64346 1.66215 1.66620 1.69860 1.71354 Alpha virt. eigenvalues -- 1.71779 1.72807 1.74053 1.85626 1.86093 Alpha virt. eigenvalues -- 1.88769 1.91886 2.08035 2.32422 2.36994 Alpha virt. eigenvalues -- 2.38800 2.54738 2.62145 2.65261 2.81586 Alpha virt. eigenvalues -- 2.86664 2.96034 3.23846 5.10689 5.11102 Alpha virt. eigenvalues -- 5.12067 5.15331 5.17621 5.19424 5.22823 Alpha virt. eigenvalues -- 5.25933 5.37344 6.86200 6.87308 6.87661 Alpha virt. eigenvalues -- 6.88181 6.91926 6.92964 6.96704 6.96970 Alpha virt. eigenvalues -- 6.98836 7.02952 7.07634 7.11635 7.30147 Alpha virt. eigenvalues -- 7.32746 7.36377 9.95836 25.88998 26.94336 Alpha virt. eigenvalues -- 27.08377 49.99748 50.02647 50.04985 215.89056 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.58448 -18.97729 -18.97728 -18.91366 -9.47182 1 1 Cl 1S 0.41162 0.00000 0.00000 -0.00000 -0.12190 2 2S 0.65409 0.00000 -0.00001 0.00000 -0.32727 3 3S 0.01496 0.00000 0.00008 -0.00002 0.49923 4 4S -0.00400 0.00000 -0.00022 0.00007 0.60915 5 5S 0.00158 0.00000 -0.00045 -0.00049 0.05912 6 6S -0.00107 0.00000 0.00454 0.00102 -0.02513 7 7S -0.00024 0.00000 -0.00426 -0.00236 -0.00445 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00293 0.00000 0.00000 0.00000 10 7PZ -0.00000 0.00000 -0.00186 0.00323 -0.00009 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 13 8PZ 0.00015 0.00000 0.00000 -0.00013 0.00763 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 -0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00003 0.00000 0.00001 -0.00005 -0.00260 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00015 0.00000 0.00000 0.00000 19 10PZ -0.00020 0.00000 -0.00021 0.00049 0.00061 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 -0.00182 0.00000 0.00000 0.00000 22 11PZ 0.00029 0.00000 0.00169 -0.00088 0.00199 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00055 0.00000 0.00000 0.00000 25 12PZ -0.00031 0.00000 0.00277 0.00114 -0.00504 26 13D 0 0.00002 0.00000 -0.00007 -0.00014 0.00032 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 -0.00015 0.00000 0.00000 0.00000 29 13D+2 -0.00002 0.00000 -0.00002 -0.00002 -0.00083 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00007 0.00000 0.00037 0.00082 -0.00086 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 -0.00063 0.00000 0.00000 0.00000 34 14D+2 -0.00003 0.00000 -0.00100 0.00004 0.00005 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 O 1S 0.00000 0.38983 0.38983 -0.00000 -0.00002 37 2S -0.00001 0.33225 0.33223 -0.00001 -0.00004 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00002 0.00059 0.00059 -0.00001 0.00023 40 2PZ -0.00001 -0.00040 -0.00042 0.00004 -0.00014 41 3S 0.00006 0.00933 0.00959 0.00002 0.00071 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00002 -0.00008 -0.00002 0.00005 -0.00036 44 3PZ 0.00001 0.00003 0.00009 -0.00015 0.00013 45 4S -0.00010 -0.00681 -0.00811 0.00004 -0.00056 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00003 -0.00087 -0.00207 -0.00020 0.00013 48 4PZ 0.00006 0.00083 0.00090 0.00021 0.00054 49 5S 0.00039 0.00680 0.00403 -0.00126 0.00716 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00016 0.00130 0.00059 -0.00044 0.00288 52 5PZ -0.00012 -0.00121 -0.00032 -0.00050 -0.00221 53 6D 0 0.00000 0.00000 -0.00003 -0.00001 0.00003 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 -0.00002 -0.00016 -0.00016 0.00001 -0.00012 56 6D+2 -0.00001 -0.00009 -0.00013 -0.00002 -0.00007 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 -0.00001 -0.00003 0.00011 0.00005 -0.00015 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00008 0.00044 0.00048 -0.00006 0.00105 61 7D+2 0.00005 0.00026 0.00045 0.00009 0.00064 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 3 O 1S -0.00000 0.00000 0.00000 0.55133 -0.00000 64 2S 0.00000 0.00000 -0.00000 0.46993 -0.00001 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 67 2PZ -0.00001 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0.00000 0.00000 81 82 83 84 85 81 6D+1 0.00000 82 6D-1 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00041 86 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 87 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 88 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 89 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 91 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 92 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 94 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 95 3S -0.00000 -0.00000 -0.00000 0.00000 0.00000 96 3PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 97 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 98 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 99 4S 0.00000 -0.00000 -0.00000 0.00000 0.00001 100 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 101 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00001 102 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00003 103 5S -0.00000 -0.00000 -0.00000 0.00000 0.00002 104 5PX -0.00000 0.00000 0.00000 0.00000 -0.00000 105 5PY 0.00000 0.00000 0.00000 -0.00000 0.00000 106 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00001 107 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 6D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 6D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 6D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 112 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 113 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 114 7D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 115 7D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 116 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 86 87 88 89 90 86 7D+1 0.00034 87 7D-1 0.00000 0.00029 88 7D+2 0.00000 0.00000 0.00004 89 7D-2 0.00000 0.00000 0.00000 0.00000 90 4 O 1S 0.00000 -0.00000 -0.00000 0.00000 0.64077 91 2S 0.00000 -0.00000 -0.00000 0.00000 0.51496 92 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 -0.00000 -0.04921 96 3PX -0.00000 0.00000 -0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 99 4S -0.00000 -0.00000 0.00000 -0.00000 -0.02382 100 4PX -0.00001 0.00000 -0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 103 5S -0.00000 -0.00006 0.00000 -0.00000 0.00065 104 5PX -0.00005 -0.00000 0.00000 0.00000 0.00000 105 5PY 0.00000 0.00000 0.00000 -0.00000 0.00000 106 5PZ 0.00000 -0.00003 0.00000 -0.00000 0.00000 107 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 110 6D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 111 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 112 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 114 7D-1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 115 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 116 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 2S 0.52646 92 2PX 0.00000 0.14442 93 2PY 0.00000 0.00000 0.12949 94 2PZ 0.00000 0.00000 -0.00000 0.14804 95 3S -0.09454 0.00000 0.00000 0.00000 0.72555 96 3PX 0.00000 0.12852 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.11631 -0.00000 0.00000 98 3PZ 0.00000 0.00000 -0.00000 0.13202 0.00000 99 4S -0.03982 0.00000 0.00000 0.00000 0.49499 100 4PX 0.00000 0.03880 0.00000 0.00000 0.00000 101 4PY 0.00000 0.00000 0.03205 -0.00000 0.00000 102 4PZ 0.00000 0.00000 -0.00000 0.03913 0.00000 103 5S 0.00058 0.00000 0.00000 0.00000 0.00147 104 5PX 0.00000 0.00302 0.00000 0.00000 0.00000 105 5PY 0.00000 0.00000 0.00118 -0.00000 0.00000 106 5PZ 0.00000 0.00000 -0.00000 0.00182 0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 110 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 111 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 115 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PX 0.30539 97 3PY 0.00000 0.27930 98 3PZ 0.00000 -0.00000 0.31452 99 4S 0.00000 0.00000 0.00000 0.61469 100 4PX 0.17880 0.00000 0.00000 0.00000 0.26852 101 4PY 0.00000 0.14941 -0.00000 0.00000 0.00000 102 4PZ 0.00000 -0.00000 0.18076 0.00000 0.00000 103 5S 0.00000 0.00000 0.00000 0.02021 0.00000 104 5PX 0.01808 0.00000 0.00000 0.00000 0.05169 105 5PY 0.00000 0.00697 -0.00000 0.00000 0.00000 106 5PZ 0.00000 -0.00000 0.01088 0.00000 0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 110 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 111 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PY 0.21127 102 4PZ -0.00000 0.27114 103 5S 0.00000 0.00000 0.06618 104 5PX 0.00000 0.00000 0.00000 0.02608 105 5PY 0.02033 -0.00000 0.00000 0.00000 0.00828 106 5PZ -0.00000 0.03260 0.00000 0.00000 -0.00000 107 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 109 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 110 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 112 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 114 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 115 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 106 107 108 109 110 106 5PZ 0.01298 107 6D 0 0.00000 0.00003 108 6D+1 0.00000 0.00000 0.00001 109 6D-1 0.00000 0.00000 0.00000 0.00009 110 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00005 111 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 112 7D 0 0.00000 0.00007 0.00000 0.00000 0.00000 113 7D+1 0.00000 0.00000 0.00004 0.00000 0.00000 114 7D-1 0.00000 0.00000 0.00000 0.00017 0.00000 115 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00010 116 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 6D-2 0.00002 112 7D 0 0.00000 0.00141 113 7D+1 0.00000 0.00000 0.00069 114 7D-1 0.00000 0.00000 0.00000 0.00228 115 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00151 116 7D-2 0.00008 0.00000 0.00000 0.00000 -0.00000 116 116 7D-2 0.00131 Gross orbital populations: 1 1 1 Cl 1S 0.77788 2 2S 1.18674 3 3S 0.90362 4 4S 1.07977 5 5S 1.15099 6 6S 0.86252 7 7S 0.18382 8 7PX 0.00408 9 7PY 0.08518 10 7PZ 0.05686 11 8PX 1.54859 12 8PY 1.55549 13 8PZ 1.55228 14 9PX 0.42098 15 9PY 0.40838 16 9PZ 0.41393 17 10PX 0.35174 18 10PY 0.28939 19 10PZ 0.32674 20 11PX 0.88904 21 11PY 0.60954 22 11PZ 0.69615 23 12PX 0.36175 24 12PY 0.14420 25 12PZ 0.08059 26 13D 0 0.01767 27 13D+1 0.00844 28 13D-1 0.02705 29 13D+2 0.02316 30 13D-2 0.01289 31 14D 0 0.14076 32 14D+1 0.06766 33 14D-1 0.12571 34 14D+2 0.08748 35 14D-2 0.08764 36 2 O 1S 1.08416 37 2S 0.90908 38 2PX 0.31780 39 2PY 0.29110 40 2PZ 0.32782 41 3S 1.04541 42 3PX 0.64959 43 3PY 0.62092 44 3PZ 0.67783 45 4S 0.91151 46 4PX 0.56205 47 4PY 0.44439 48 4PZ 0.54214 49 5S -0.08117 50 5PX 0.05767 51 5PY 0.02030 52 5PZ 0.02494 53 6D 0 0.00019 54 6D+1 0.00010 55 6D-1 0.00067 56 6D+2 0.00037 57 6D-2 0.00019 58 7D 0 0.00466 59 7D+1 0.00320 60 7D-1 0.00992 61 7D+2 0.00615 62 7D-2 0.00577 63 3 O 1S 1.08427 64 2S 0.90913 65 2PX 0.18819 66 2PY 0.36032 67 2PZ 0.36901 68 3S 1.06684 69 3PX 0.39003 70 3PY 0.71798 71 3PZ 0.73076 72 4S 0.91801 73 4PX 0.38142 74 4PY 0.65023 75 4PZ 0.59160 76 5S -0.07567 77 5PX 0.09287 78 5PY 0.13186 79 5PZ 0.07478 80 6D 0 0.00010 81 6D+1 0.00002 82 6D-1 0.00001 83 6D+2 0.00001 84 6D-2 0.00000 85 7D 0 0.00296 86 7D+1 0.00195 87 7D-1 0.00108 88 7D+2 0.00006 89 7D-2 0.00001 90 4 O 1S 1.08416 91 2S 0.90908 92 2PX 0.31780 93 2PY 0.29110 94 2PZ 0.32782 95 3S 1.04541 96 3PX 0.64959 97 3PY 0.62092 98 3PZ 0.67783 99 4S 0.91151 100 4PX 0.56205 101 4PY 0.44439 102 4PZ 0.54214 103 5S -0.08117 104 5PX 0.05767 105 5PY 0.02030 106 5PZ 0.02494 107 6D 0 0.00019 108 6D+1 0.00010 109 6D-1 0.00067 110 6D+2 0.00037 111 6D-2 0.00019 112 7D 0 0.00466 113 7D+1 0.00320 114 7D-1 0.00992 115 7D+2 0.00615 116 7D-2 0.00577 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 17.193086 -0.197810 -0.258763 -0.197810 2 O -0.197810 8.637065 0.027991 -0.030489 3 O -0.258763 0.027991 8.790562 0.027991 4 O -0.197810 -0.030489 0.027991 8.637065 Mulliken charges: 1 1 Cl 0.461297 2 O -0.436757 3 O -0.587782 4 O -0.436757 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.461297 2 O -0.436757 3 O -0.587782 4 O -0.436757 Electronic spatial extent (au): = 338.2181 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.4425 Tot= 2.4425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4644 YY= -39.0388 ZZ= -49.5238 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2112 YY= 0.6368 ZZ= -9.8481 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 30.7120 XYY= -0.0000 XXY= 0.0000 XXZ= 1.0987 XZZ= -0.0000 YZZ= 0.0000 YYZ= -3.9731 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4151 YYYY= -164.5658 ZZZZ= -340.2628 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -31.4780 XXZZ= -48.8165 YYZZ= -78.1821 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.641786517746D+02 E-N=-1.963999891674D+03 KE= 6.839436311126D+02 Symmetry A1 KE= 5.091413719440D+02 Symmetry A2 KE= 4.563903457903D+00 Symmetry B1 KE= 5.015077996259D+01 Symmetry B2 KE= 1.200875757481D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.584482 137.011505 2 (B2)--O -18.977285 29.132988 3 (A1)--O -18.977284 29.132311 4 (A1)--O -18.913662 29.136661 5 (A1)--O -9.471824 21.532195 6 (B2)--O -7.235890 20.561016 7 (A1)--O -7.232544 20.568073 8 (B1)--O -7.226361 20.575224 9 (A1)--O -0.962556 2.910242 10 (B2)--O -0.822592 2.950014 11 (A1)--O -0.679011 2.885120 12 (A1)--O -0.542317 3.708971 13 (B2)--O -0.329277 2.784526 14 (A1)--O -0.322511 2.578285 15 (B1)--O -0.319278 2.246132 16 (A1)--O -0.170732 2.276309 17 (A2)--O -0.157652 2.281952 18 (B2)--O -0.142177 2.371171 19 (B1)--O -0.082826 2.254034 20 (B2)--O -0.074700 2.244074 21 (A1)--O -0.033008 2.831014 22 (B1)--V 0.013737 2.772579 23 (A1)--V 0.163864 0.846420 24 (B2)--V 0.171025 2.136279 25 (A1)--V 0.201647 0.807745 26 (B1)--V 0.205545 0.300311 27 (B2)--V 0.229173 1.288077 28 (A1)--V 0.233399 2.411807 29 (B2)--V 0.306142 0.562144 30 (A1)--V 0.311868 0.513973 31 (A1)--V 0.327551 0.951545 32 (A2)--V 0.336834 0.601303 33 (B1)--V 0.341883 0.726359 34 (B2)--V 0.395502 0.579758 35 (A1)--V 0.404706 0.532872 36 (B1)--V 0.409645 0.633043 37 (B2)--V 0.419185 0.538628 38 (A1)--V 0.426809 0.825570 39 (B2)--V 0.498455 0.947369 40 (A1)--V 0.500574 0.888723 41 (B1)--V 0.560645 1.612676 42 (A2)--V 0.607258 2.028352 43 (B1)--V 0.618390 1.786156 44 (A1)--V 0.649523 2.090153 45 (B2)--V 0.655379 2.110934 46 (A1)--V 0.711470 2.475311 47 (A1)--V 0.796857 2.212121 48 (B2)--V 0.961867 2.524001 49 (A1)--V 1.137304 2.341416 50 (B2)--V 1.196874 2.720781 51 (A2)--V 1.206750 2.693799 52 (B1)--V 1.221038 2.708607 53 (A1)--V 1.221973 3.032788 54 (B2)--V 1.272029 2.920085 55 (A1)--V 1.279497 3.321189 56 (B1)--V 1.293822 2.814979 57 (A1)--V 1.301484 2.766558 58 (B2)--V 1.323252 2.774506 59 (B1)--V 1.628313 2.293516 60 (A1)--V 1.635697 2.979494 61 (B2)--V 1.638190 3.466362 62 (A2)--V 1.643463 2.305429 63 (B2)--V 1.662153 3.230756 64 (A1)--V 1.666202 3.594739 65 (A2)--V 1.698601 2.269664 66 (A1)--V 1.713538 3.149104 67 (B2)--V 1.717789 2.586580 68 (B1)--V 1.728072 2.615306 69 (A1)--V 1.740529 3.709384 70 (B1)--V 1.856257 3.427467 71 (A2)--V 1.860933 2.914444 72 (B2)--V 1.887693 3.047085 73 (A1)--V 1.918859 4.013776 74 (A1)--V 2.080352 3.895363 75 (B2)--V 2.324219 5.191170 76 (A1)--V 2.369940 4.487949 77 (B1)--V 2.388001 7.872483 78 (A2)--V 2.547376 5.362072 79 (B1)--V 2.621446 5.315095 80 (A1)--V 2.652611 5.817389 81 (A1)--V 2.815857 6.981507 82 (B2)--V 2.866638 6.124869 83 (B2)--V 2.960342 6.863127 84 (A1)--V 3.238462 5.890496 85 (A2)--V 5.106886 11.756835 86 (A1)--V 5.111015 11.937946 87 (B1)--V 5.120673 11.759103 88 (A1)--V 5.153306 11.821644 89 (B2)--V 5.176214 11.766330 90 (B1)--V 5.194236 11.792654 91 (B2)--V 5.228232 11.773598 92 (A1)--V 5.259327 11.821216 93 (B2)--V 5.373441 12.038640 94 (B1)--V 6.862002 10.122105 95 (A2)--V 6.873080 10.135012 96 (B2)--V 6.876606 10.136974 97 (A1)--V 6.881808 10.142107 98 (A2)--V 6.919264 10.125184 99 (A1)--V 6.929638 10.127730 100 (B2)--V 6.967035 10.258593 101 (B1)--V 6.969697 10.197734 102 (A2)--V 6.988358 10.262969 103 (B1)--V 7.029519 10.284474 104 (B2)--V 7.076342 10.284463 105 (A1)--V 7.116351 10.390866 106 (A1)--V 7.301468 10.530003 107 (A1)--V 7.327455 10.837949 108 (B2)--V 7.363772 10.648310 109 (A1)--V 9.958365 36.975650 110 (B1)--V 25.889983 44.106533 111 (A1)--V 26.943363 46.495622 112 (B2)--V 27.083767 46.913420 113 (B2)--V 49.997476 123.730166 114 (A1)--V 50.026472 123.730809 115 (A1)--V 50.049853 123.725814 116 (A1)--V 215.890557 553.282709 Total kinetic energy from orbitals= 6.839436311126D+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: O3Cl(-1) chlorate Storage needed: 41042 in NPA, 54223 in NBO ( 104857488 available) GSVD: LWork= 4752 too small for GESVD, short by 12080 words or 12080 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.42524 2 Cl 1 S Cor( 2S) 1.99973 -10.39589 3 Cl 1 S Val( 3S) 1.85466 -0.76420 4 Cl 1 S Ryd( 4S) 0.06321 0.80054 5 Cl 1 S Ryd( 5S) 0.00098 0.90604 6 Cl 1 S Ryd( 6S) 0.00001 17.85621 7 Cl 1 S Ryd( 7S) 0.00000 207.39689 8 Cl 1 px Cor( 2p) 1.99994 -7.22195 9 Cl 1 px Val( 3p) 1.50643 -0.21019 10 Cl 1 px Ryd( 4p) 0.00483 0.78449 11 Cl 1 px Ryd( 5p) 0.00052 1.57299 12 Cl 1 px Ryd( 6p) 0.00013 4.03140 13 Cl 1 px Ryd( 7p) 0.00000 22.60570 14 Cl 1 py Cor( 2p) 1.99996 -7.22791 15 Cl 1 py Val( 3p) 0.89521 -0.12083 16 Cl 1 py Ryd( 4p) 0.01020 1.16243 17 Cl 1 py Ryd( 5p) 0.00018 2.01466 18 Cl 1 py Ryd( 6p) 0.00039 5.12385 19 Cl 1 py Ryd( 7p) 0.00001 22.01707 20 Cl 1 pz Cor( 2p) 1.99996 -7.22623 21 Cl 1 pz Val( 3p) 1.10761 -0.14102 22 Cl 1 pz Ryd( 4p) 0.00424 1.23539 23 Cl 1 pz Ryd( 5p) 0.00076 1.73875 24 Cl 1 pz Ryd( 6p) 0.00092 5.03061 25 Cl 1 pz Ryd( 7p) 0.00002 22.39874 26 Cl 1 dxy Ryd( 3d) 0.02380 0.69018 27 Cl 1 dxy Ryd( 4d) 0.00001 2.51986 28 Cl 1 dxz Ryd( 3d) 0.01899 0.66734 29 Cl 1 dxz Ryd( 4d) 0.00004 2.55384 30 Cl 1 dyz Ryd( 3d) 0.03317 1.00015 31 Cl 1 dyz Ryd( 4d) 0.00043 2.94952 32 Cl 1 dx2y2 Ryd( 3d) 0.03959 0.79255 33 Cl 1 dx2y2 Ryd( 4d) 0.00023 2.60730 34 Cl 1 dz2 Ryd( 3d) 0.03480 0.75604 35 Cl 1 dz2 Ryd( 4d) 0.00011 3.02010 36 O 2 S Cor( 1S) 1.99990 -18.84165 37 O 2 S Val( 2S) 1.88711 -0.79059 38 O 2 S Ryd( 3S) 0.01120 0.56269 39 O 2 S Ryd( 4S) 0.00111 2.39448 40 O 2 S Ryd( 5S) 0.00000 49.72157 41 O 2 px Val( 2p) 1.66575 -0.13583 42 O 2 px Ryd( 3p) 0.00185 0.41064 43 O 2 px Ryd( 4p) 0.00010 1.35308 44 O 2 px Ryd( 5p) 0.00000 4.98192 45 O 2 py Val( 2p) 1.52843 -0.15260 46 O 2 py Ryd( 3p) 0.00188 0.72656 47 O 2 py Ryd( 4p) 0.00023 1.36522 48 O 2 py Ryd( 5p) 0.00006 5.08936 49 O 2 pz Val( 2p) 1.68608 -0.14669 50 O 2 pz Ryd( 3p) 0.00113 0.59106 51 O 2 pz Ryd( 4p) 0.00010 1.39635 52 O 2 pz Ryd( 5p) 0.00004 5.04584 53 O 2 dxy Ryd( 3d) 0.00226 1.75458 54 O 2 dxy Ryd( 4d) 0.00001 6.93784 55 O 2 dxz Ryd( 3d) 0.00125 1.70257 56 O 2 dxz Ryd( 4d) 0.00001 6.90450 57 O 2 dyz Ryd( 3d) 0.00641 1.88498 58 O 2 dyz Ryd( 4d) 0.00001 7.04198 59 O 2 dx2y2 Ryd( 3d) 0.00394 1.78435 60 O 2 dx2y2 Ryd( 4d) 0.00001 6.97830 61 O 2 dz2 Ryd( 3d) 0.00275 1.78319 62 O 2 dz2 Ryd( 4d) 0.00000 6.95766 63 O 3 S Cor( 1S) 1.99999 -18.83027 64 O 3 S Val( 2S) 1.98032 -0.71348 65 O 3 S Ryd( 4S) 0.00302 1.32448 66 O 3 S Ryd( 3S) 0.00013 0.78777 67 O 3 S Ryd( 5S) 0.00000 49.68107 68 O 3 px Val( 2p) 1.10210 -0.04005 69 O 3 px Ryd( 3p) 0.00023 0.54450 70 O 3 px Ryd( 4p) 0.00004 1.20282 71 O 3 px Ryd( 5p) 0.00000 5.05444 72 O 3 py Val( 2p) 1.91615 -0.06707 73 O 3 py Ryd( 3p) 0.00019 0.56061 74 O 3 py Ryd( 4p) 0.00011 1.25533 75 O 3 py Ryd( 5p) 0.00000 5.09165 76 O 3 pz Val( 2p) 1.79047 -0.06841 77 O 3 pz Ryd( 3p) 0.00087 0.73923 78 O 3 pz Ryd( 4p) 0.00015 1.51150 79 O 3 pz Ryd( 5p) 0.00001 5.17688 80 O 3 dxy Ryd( 3d) 0.00000 1.71848 81 O 3 dxy Ryd( 4d) 0.00000 6.91136 82 O 3 dxz Ryd( 3d) 0.00046 1.80410 83 O 3 dxz Ryd( 4d) 0.00000 6.94771 84 O 3 dyz Ryd( 3d) 0.00055 1.87197 85 O 3 dyz Ryd( 4d) 0.00000 6.98494 86 O 3 dx2y2 Ryd( 3d) 0.00005 1.72171 87 O 3 dx2y2 Ryd( 4d) 0.00000 6.91462 88 O 3 dz2 Ryd( 3d) 0.00081 2.28102 89 O 3 dz2 Ryd( 4d) 0.00001 7.09328 90 O 4 S Cor( 1S) 1.99990 -18.84165 91 O 4 S Val( 2S) 1.88711 -0.79059 92 O 4 S Ryd( 3S) 0.01120 0.56269 93 O 4 S Ryd( 4S) 0.00111 2.39448 94 O 4 S Ryd( 5S) 0.00000 49.72157 95 O 4 px Val( 2p) 1.66575 -0.13583 96 O 4 px Ryd( 3p) 0.00185 0.41064 97 O 4 px Ryd( 4p) 0.00010 1.35308 98 O 4 px Ryd( 5p) 0.00000 4.98192 99 O 4 py Val( 2p) 1.52843 -0.15260 100 O 4 py Ryd( 3p) 0.00188 0.72656 101 O 4 py Ryd( 4p) 0.00023 1.36522 102 O 4 py Ryd( 5p) 0.00006 5.08936 103 O 4 pz Val( 2p) 1.68608 -0.14669 104 O 4 pz Ryd( 3p) 0.00113 0.59106 105 O 4 pz Ryd( 4p) 0.00010 1.39635 106 O 4 pz Ryd( 5p) 0.00004 5.04584 107 O 4 dxy Ryd( 3d) 0.00226 1.75458 108 O 4 dxy Ryd( 4d) 0.00001 6.93784 109 O 4 dxz Ryd( 3d) 0.00125 1.70257 110 O 4 dxz Ryd( 4d) 0.00001 6.90450 111 O 4 dyz Ryd( 3d) 0.00641 1.88498 112 O 4 dyz Ryd( 4d) 0.00001 7.04198 113 O 4 dx2y2 Ryd( 3d) 0.00394 1.78435 114 O 4 dx2y2 Ryd( 4d) 0.00001 6.97830 115 O 4 dz2 Ryd( 3d) 0.00275 1.78319 116 O 4 dz2 Ryd( 4d) 0.00000 6.95766 WARNING: Population inversion found on atom Cl 1 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.39895 9.99959 5.36391 0.23755 15.60105 O 2 -0.80163 1.99990 6.76737 0.03436 8.80163 O 3 -0.79569 1.99999 6.78905 0.00665 8.79569 O 4 -0.80163 1.99990 6.76737 0.03436 8.80163 ======================================================================= * Total * -1.00000 15.99938 25.68771 0.31291 42.00000 Natural Population -------------------------------------------------------- Core 15.99938 ( 99.9961% of 16) Valence 25.68771 ( 98.7989% of 26) Natural Minimal Basis 41.68709 ( 99.2550% of 42) Natural Rydberg Basis 0.31291 ( 0.7450% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.85)3p( 3.51)4S( 0.06)3d( 0.15)4p( 0.02) O 2 [core]2S( 1.89)2p( 4.88)3S( 0.01)3d( 0.02) O 3 [core]2S( 1.98)2p( 4.81) O 4 [core]2S( 1.89)2p( 4.88)3S( 0.01)3d( 0.02) 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 40.01307 1.98693 8 7 0 6 4 5 0.36 2(2) 1.90 38.95183 3.04817 8 8 0 5 6 6 0.83 3(3) 1.90 40.21286 1.78714 8 7 0 6 4 5 0.36 4(4) 1.90 38.95183 3.04817 8 8 0 5 6 6 0.83 5(5) 1.90 40.21286 1.78714 8 7 0 6 4 5 0.36 6(1) 1.80 40.69943 1.30057 8 6 0 7 1 4 0.36 7(2) 1.80 39.77274 2.22726 8 6 0 7 2 3 1.16 8(3) 1.80 40.49964 1.50036 8 6 0 7 1 4 0.36 9(4) 1.80 39.77274 2.22726 8 6 0 7 2 3 1.16 10(5) 1.80 40.49964 1.50036 8 6 0 7 1 4 0.36 11(6) 1.80 39.77274 2.22726 8 6 0 7 2 3 1.16 12(7) 1.80 40.49964 1.50036 8 6 0 7 1 4 0.36 13(8) 1.80 39.77274 2.22726 8 6 0 7 2 3 1.16 14(9) 1.80 40.49964 1.50036 8 6 0 7 1 4 0.36 15(1) 1.70 40.70952 1.29048 8 5 0 8 1 4 0.36 16(2) 1.70 40.50973 1.49027 8 5 0 8 1 4 0.83 17(3) 1.70 40.70952 1.29048 8 5 0 8 1 4 0.36 18(1) 1.60 40.70962 1.29038 8 3 0 10 0 4 0.36 19(2) 1.60 40.70962 1.29038 8 3 0 10 0 4 0.36 20(1) 1.50 40.22276 1.77724 8 2 0 11 0 4 0.83 21(2) 1.50 40.22276 1.77724 8 2 0 11 0 4 0.83 22(1) 1.60 40.70962 1.29038 8 3 0 10 0 4 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99938 ( 99.996% of 16) Valence Lewis 24.71024 ( 95.039% of 26) ================== ============================ Total Lewis 40.70962 ( 96.928% of 42) ----------------------------------------------------- Valence non-Lewis 1.03768 ( 2.471% of 42) Rydberg non-Lewis 0.25270 ( 0.602% of 42) ================== ============================ Total non-Lewis 1.29038 ( 3.072% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99840) BD ( 1)Cl 1 - O 2 ( 40.50%) 0.6364*Cl 1 s( 8.41%)p10.68( 89.90%)d 0.20( 1.69%) -0.0000 0.0000 -0.2572 0.1332 0.0150 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6980 -0.0572 -0.0018 0.0042 0.0019 -0.0000 -0.6381 0.0354 -0.0022 0.0077 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0962 0.0153 0.0798 0.0110 -0.0304 0.0022 ( 59.50%) 0.7713* O 2 s( 15.32%)p 5.48( 83.98%)d 0.05( 0.70%) -0.0000 -0.3877 0.0490 0.0222 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7435 0.0309 0.0051 0.0014 0.5346 -0.0149 -0.0013 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0678 -0.0002 0.0494 -0.0001 0.0009 0.0001 2. (1.99727) BD ( 1)Cl 1 - O 3 ( 64.59%) 0.8037*Cl 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0607 0.0136 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0372 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 35.41%) 0.5950* O 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0087 -0.0072 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99840) BD ( 1)Cl 1 - O 4 ( 40.50%) 0.6364*Cl 1 s( 8.41%)p10.68( 89.90%)d 0.20( 1.69%) 0.0000 -0.0000 0.2572 -0.1332 -0.0150 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6980 -0.0572 -0.0018 0.0042 0.0019 0.0000 0.6381 -0.0354 0.0022 -0.0077 0.0009 0.0000 0.0000 0.0000 0.0000 0.0962 0.0153 -0.0798 -0.0110 0.0304 -0.0022 ( 59.50%) 0.7713* O 4 s( 15.32%)p 5.48( 83.98%)d 0.05( 0.70%) 0.0000 0.3877 -0.0490 -0.0222 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7435 0.0309 0.0051 0.0014 -0.5346 0.0149 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0678 -0.0002 -0.0494 0.0001 -0.0009 -0.0001 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 5. (1.99973) CR ( 2)Cl 1 s(100.00%) 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 0.0001 -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 6. (1.99994) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 4)Cl 1 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 8. (1.99996) CR ( 5)Cl 1 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 -0.0000 0.0000 -0.0000 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. (1.99990) CR ( 1) O 2 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 -0.0001 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 10. (1.99999) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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. (1.99990) CR ( 1) O 4 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 0.0001 -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 12. (1.99325) LP ( 1)Cl 1 s( 86.43%)p 0.15( 13.11%)d 0.01( 0.46%) -0.0000 0.0001 0.9295 0.0185 0.0042 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.3619 -0.0015 -0.0059 0.0092 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0558 -0.0029 -0.0382 0.0043 13. (1.99741) LP ( 1) O 2 s( 84.76%)p 0.18( 15.24%)d 0.00( 0.00%) -0.0000 0.9205 0.0164 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2891 0.0083 0.0010 -0.0040 0.2622 -0.0042 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 0.0051 0.0002 0.0042 0.0002 -0.0021 -0.0002 14. (1.84923) LP ( 2) O 2 s( 0.17%)p99.99( 99.63%)d 1.21( 0.20%) -0.0001 0.0407 0.0006 0.0026 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.5962 -0.0007 0.0018 -0.0002 -0.8005 -0.0083 -0.0024 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0114 -0.0006 0.0213 0.0001 0.0377 0.0000 15. (1.66979) LP ( 3) O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0201 0.0028 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.0005 -0.0262 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99786) LP ( 1) O 3 s( 92.17%)p 0.08( 7.83%)d 0.00( 0.00%) -0.0000 0.9600 0.0080 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2798 0.0002 0.0037 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0010 -0.0032 -0.0004 17. (1.91666) LP ( 2) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0056 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0000 18. (1.77554) LP ( 3) O 3 s( 7.93%)p11.61( 92.04%)d 0.00( 0.03%) 0.0000 0.2799 -0.0310 0.0026 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9593 -0.0021 0.0072 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0176 -0.0011 19. (1.99741) LP ( 1) O 4 s( 84.76%)p 0.18( 15.24%)d 0.00( 0.00%) -0.0000 0.9205 0.0164 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.2891 -0.0083 -0.0010 0.0040 0.2622 -0.0042 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0002 0.0042 0.0002 -0.0021 -0.0002 20. (1.84923) LP ( 2) O 4 s( 0.17%)p99.99( 99.63%)d 1.21( 0.20%) -0.0001 0.0407 0.0006 0.0026 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5962 0.0007 -0.0018 0.0002 -0.8005 -0.0083 -0.0024 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0114 0.0006 0.0213 0.0001 0.0377 0.0000 21. (1.66979) LP ( 3) O 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0201 0.0028 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0363 -0.0005 -0.0262 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.10099) RY*( 1)Cl 1 s( 59.20%)p 0.11( 6.34%)d 0.58( 34.47%) 0.0000 0.0000 0.0319 0.7683 -0.0245 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2290 0.0653 -0.0736 -0.0329 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5365 0.0090 -0.2367 0.0265 23. (0.04100) RY*( 2)Cl 1 s( 0.00%)p 1.00( 21.45%)d 3.66( 78.55%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1578 -0.4325 0.0507 0.0048 -0.0026 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8862 0.0130 0.0000 -0.0000 -0.0000 -0.0000 24. (0.03486) RY*( 3)Cl 1 s( 1.57%)p 2.54( 3.99%)d60.16( 94.44%) -0.0000 0.0000 0.0104 -0.0823 0.0938 0.0043 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 0.0095 0.1548 -0.0722 0.1028 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4706 0.0111 0.8501 -0.0107 25. (0.02404) RY*( 4)Cl 1 s( 0.00%)p 1.00( 8.10%)d11.35( 91.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0521 -0.2364 -0.1484 0.0190 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9577 -0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.02381) RY*( 5)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00203) RY*( 6)Cl 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0125 0.8151 -0.0740 -0.4021 0.0538 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4063 0.0170 -0.0000 0.0000 0.0000 0.0000 28. (0.00188) RY*( 7)Cl 1 s( 1.68%)p52.92( 88.83%)d 5.65( 9.49%) -0.0000 0.0000 0.0290 0.1225 0.0134 0.0274 -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 0.0217 0.9043 -0.0593 -0.2504 0.0621 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3030 -0.0110 0.0380 0.0386 29. (0.00071) RY*( 8)Cl 1 s( 43.51%)p 0.18( 7.93%)d 1.12( 48.56%) -0.0000 -0.0000 0.0328 0.5142 -0.4060 0.0689 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0197 -0.2737 -0.0472 -0.0315 0.0280 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.5258 -0.1278 0.4355 -0.0565 30. (0.00011) RY*( 9)Cl 1 s( 0.00%)p 1.00( 62.04%)d 0.61( 37.96%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.1540 0.5802 -0.5099 0.0021 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1155 0.6052 0.0000 0.0000 -0.0000 0.0000 31. (0.00000) RY*(10)Cl 1 s( 99.67%)p 0.00( 0.02%)d 0.00( 0.32%) 32. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 33. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 34. (0.00000) RY*(13)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 35. (0.00001) RY*(14)Cl 1 s( 0.90%)p99.99( 98.55%)d 0.61( 0.55%) 36. (0.00000) RY*(15)Cl 1 s( 0.80%)p99.99( 96.83%)d 2.98( 2.38%) 37. (0.00000) RY*(16)Cl 1 s( 0.03%)p99.99( 99.78%)d 6.76( 0.19%) 38. (0.00000) RY*(17)Cl 1 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 39. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(19)Cl 1 s( 0.00%)p 1.00( 97.90%)d 0.02( 2.10%) 41. (0.00000) RY*(20)Cl 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 42. (0.00000) RY*(21)Cl 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 43. (0.00000) RY*(22)Cl 1 s( 0.00%)p 1.00( 36.42%)d 1.75( 63.58%) 44. (0.00000) RY*(23)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*(24)Cl 1 s( 0.64%)p 0.16( 0.11%)d99.99( 99.25%) 46. (0.00000) RY*(25)Cl 1 s( 88.73%)p 0.03( 2.55%)d 0.10( 8.72%) 47. (0.00000) RY*(26)Cl 1 s( 0.03%)p 8.68( 0.28%)d99.99( 99.69%) 48. (0.00696) RY*( 1) O 2 s( 94.29%)p 0.03( 3.03%)d 0.03( 2.67%) 0.0000 -0.0011 0.9318 -0.2732 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0236 0.0460 -0.0928 0.0461 -0.0176 0.1168 0.0358 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.1594 -0.0037 -0.0317 -0.0004 0.0085 0.0153 49. (0.00137) RY*( 2) O 2 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.9268 -0.2431 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1263 -0.0989 0.2316 0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00107) RY*( 3) O 2 s( 2.47%)p37.30( 92.24%)d 2.14( 5.29%) -0.0000 -0.0026 0.1458 0.0587 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0035 -0.6215 0.1904 -0.0164 0.0023 -0.7067 0.0041 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0761 0.0118 -0.0037 -0.0599 -0.2058 -0.0326 51. (0.00031) RY*( 4) O 2 s( 13.62%)p 2.17( 29.58%)d 4.17( 56.80%) 0.0000 0.0194 0.2337 0.2849 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0541 0.3734 0.3376 0.0706 -0.0594 -0.1563 0.0538 0.0598 0.0000 0.0000 0.0000 0.0000 0.6943 -0.0754 -0.0138 -0.0686 -0.2741 -0.0158 52. (0.00021) RY*( 5) O 2 s( 5.30%)p11.61( 61.53%)d 6.26( 33.18%) 0.0000 0.0108 0.0789 0.2150 -0.0205 -0.0000 -0.0000 -0.0000 -0.0000 0.0326 -0.3470 -0.3424 -0.1716 -0.0100 0.1644 0.5628 0.0571 -0.0000 -0.0000 -0.0000 -0.0000 0.3127 -0.0968 0.3988 -0.1247 0.2223 -0.0248 53. (0.00010) RY*( 6) O 2 s( 0.09%)p99.99( 78.94%)d99.99( 20.97%) 0.0000 0.0084 0.0186 -0.0017 0.0210 0.0000 0.0000 0.0000 0.0000 0.0435 0.4154 -0.4779 0.0083 -0.0056 -0.5885 -0.1628 -0.1166 0.0000 0.0000 0.0000 0.0000 0.0299 0.1077 0.3216 0.1203 0.2816 -0.0002 54. (0.00007) RY*( 7) O 2 s( 0.00%)p 1.00( 4.85%)d19.64( 95.15%) 55. (0.00002) RY*( 8) O 2 s( 13.05%)p 4.87( 63.60%)d 1.79( 23.36%) 56. (0.00003) RY*( 9) O 2 s( 0.30%)p28.08( 8.52%)d99.99( 91.17%) 57. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 90.30%)d 0.11( 9.70%) 58. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 59. (0.00000) RY*(12) O 2 s( 0.41%)p99.99( 96.87%)d 6.62( 2.72%) 60. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 11.76%)d 7.51( 88.24%) 61. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 62. (0.00000) RY*(15) O 2 s( 99.88%)p 0.00( 0.09%)d 0.00( 0.03%) 63. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 64. (0.00000) RY*(17) O 2 s( 66.46%)p 0.11( 6.99%)d 0.40( 26.55%) 65. (0.00000) RY*(18) O 2 s( 0.04%)p76.52( 3.22%)d99.99( 96.73%) 66. (0.00000) RY*(19) O 2 s( 2.57%)p22.74( 58.35%)d15.24( 39.09%) 67. (0.00000) RY*(20) O 2 s( 0.61%)p 4.22( 2.58%)d99.99( 96.81%) 68. (0.00000) RY*(21) O 2 s( 0.66%)p99.99( 95.17%)d 6.28( 4.17%) 69. (0.00000) RY*(22) O 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.54%) 70. (0.00206) RY*( 1) O 3 s( 54.34%)p 0.63( 34.48%)d 0.21( 11.19%) 0.0000 0.0001 0.7357 0.0455 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 -0.5833 -0.0617 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0350 -0.0073 0.3292 0.0471 71. (0.00036) RY*( 2) O 3 s( 47.84%)p 1.00( 47.82%)d 0.09( 4.34%) 0.0000 -0.0002 0.4342 0.5384 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.6640 0.1908 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1118 0.0130 0.1739 0.0230 72. (0.00020) RY*( 3) O 3 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.7928 -0.2582 0.1014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5423 -0.0211 0.0000 0.0000 0.0000 0.0000 73. (0.00014) RY*( 4) O 3 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.1903 0.7531 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6110 -0.0983 0.0000 0.0000 0.0000 0.0000 74. (0.00014) RY*( 5) O 3 s( 0.00%)p 1.00( 54.91%)d 0.82( 45.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.6539 -0.3115 -0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6695 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00001) RY*( 6) O 3 s( 1.27%)p77.50( 98.42%)d 0.24( 0.31%) 76. (0.00001) RY*( 7) O 3 s( 78.17%)p 0.19( 14.58%)d 0.09( 7.25%) 77. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 51.23%)d 0.95( 48.77%) 78. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 79. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 93.77%)d 0.07( 6.23%) 80. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*(12) O 3 s( 0.18%)p99.99( 99.80%)d 0.12( 0.02%) 82. (0.00000) RY*(13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00000) RY*(15) O 3 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 85. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 86. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 68.81%)d 0.45( 31.19%) 87. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 88. (0.00000) RY*(19) O 3 s( 2.47%)p 1.42( 3.49%)d38.13( 94.04%) 89. (0.00000) RY*(20) O 3 s( 0.39%)p 0.45( 0.18%)d99.99( 99.43%) 90. (0.00001) RY*(21) O 3 s( 13.13%)p 0.07( 0.87%)d 6.55( 86.00%) 91. (0.00000) RY*(22) O 3 s( 2.18%)p 0.20( 0.45%)d44.60( 97.37%) 92. (0.00696) RY*( 1) O 4 s( 94.29%)p 0.03( 3.03%)d 0.03( 2.67%) 0.0000 -0.0011 0.9318 -0.2732 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0460 0.0928 -0.0461 -0.0176 0.1168 0.0358 -0.0410 0.0000 0.0000 0.0000 0.0000 0.1594 0.0037 -0.0317 -0.0004 0.0085 0.0153 93. (0.00137) RY*( 2) O 4 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.9268 -0.2431 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1263 0.0989 0.2316 0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (0.00107) RY*( 3) O 4 s( 2.47%)p37.30( 92.24%)d 2.14( 5.29%) 0.0000 -0.0026 0.1458 0.0587 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.6215 -0.1904 0.0164 0.0023 -0.7067 0.0041 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 0.0761 -0.0118 -0.0037 -0.0599 -0.2058 -0.0326 95. (0.00031) RY*( 4) O 4 s( 13.62%)p 2.17( 29.58%)d 4.17( 56.80%) 0.0000 0.0194 0.2337 0.2849 -0.0074 -0.0000 -0.0000 -0.0000 -0.0000 -0.0541 -0.3734 -0.3376 -0.0706 -0.0594 -0.1563 0.0538 0.0598 -0.0000 -0.0000 -0.0000 -0.0000 -0.6943 0.0754 -0.0138 -0.0686 -0.2741 -0.0158 96. (0.00021) RY*( 5) O 4 s( 5.30%)p11.61( 61.53%)d 6.26( 33.18%) 0.0000 0.0108 0.0789 0.2150 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.0326 0.3470 0.3424 0.1716 -0.0100 0.1644 0.5628 0.0571 0.0000 0.0000 0.0000 0.0000 -0.3127 0.0968 0.3988 -0.1247 0.2223 -0.0248 97. (0.00010) RY*( 6) O 4 s( 0.09%)p99.99( 78.94%)d99.99( 20.97%) 0.0000 0.0084 0.0186 -0.0017 0.0210 0.0000 0.0000 0.0000 0.0000 -0.0435 -0.4154 0.4779 -0.0083 -0.0056 -0.5885 -0.1628 -0.1166 0.0000 0.0000 0.0000 0.0000 -0.0299 -0.1077 0.3216 0.1203 0.2816 -0.0002 98. (0.00007) RY*( 7) O 4 s( 0.00%)p 1.00( 4.85%)d19.64( 95.15%) 99. (0.00002) RY*( 8) O 4 s( 13.05%)p 4.87( 63.60%)d 1.79( 23.36%) 100. (0.00003) RY*( 9) O 4 s( 0.30%)p28.08( 8.52%)d99.99( 91.17%) 101. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 90.30%)d 0.11( 9.70%) 102. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 103. (0.00000) RY*(12) O 4 s( 0.41%)p99.99( 96.87%)d 6.62( 2.72%) 104. (0.00000) RY*(13) O 4 s( 0.00%)p 1.00( 11.76%)d 7.51( 88.24%) 105. (0.00000) RY*(14) O 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 106. (0.00000) RY*(15) O 4 s( 99.88%)p 0.00( 0.09%)d 0.00( 0.03%) 107. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 108. (0.00000) RY*(17) O 4 s( 66.46%)p 0.11( 6.99%)d 0.40( 26.55%) 109. (0.00000) RY*(18) O 4 s( 0.04%)p76.52( 3.22%)d99.99( 96.73%) 110. (0.00000) RY*(19) O 4 s( 2.57%)p22.74( 58.35%)d15.24( 39.09%) 111. (0.00000) RY*(20) O 4 s( 0.61%)p 4.22( 2.58%)d99.99( 96.81%) 112. (0.00000) RY*(21) O 4 s( 0.66%)p99.99( 95.17%)d 6.28( 4.17%) 113. (0.00000) RY*(22) O 4 s( 0.00%)p 1.00( 0.45%)d99.99( 99.54%) 114. (0.21268) BD*( 1)Cl 1 - O 2 ( 59.50%) 0.7713*Cl 1 s( 8.41%)p10.68( 89.90%)d 0.20( 1.69%) -0.0000 0.0000 -0.2572 0.1332 0.0150 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6980 -0.0572 -0.0018 0.0042 0.0019 -0.0000 -0.6381 0.0354 -0.0022 0.0077 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0962 0.0153 0.0798 0.0110 -0.0304 0.0022 ( 40.50%) -0.6364* O 2 s( 15.32%)p 5.48( 83.98%)d 0.05( 0.70%) -0.0000 -0.3877 0.0490 0.0222 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7435 0.0309 0.0051 0.0014 0.5346 -0.0149 -0.0013 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0678 -0.0002 0.0494 -0.0001 0.0009 0.0001 115. (0.61232) BD*( 1)Cl 1 - O 3 ( 35.41%) 0.5950*Cl 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9973 -0.0607 -0.0136 -0.0082 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0372 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 64.59%) -0.8037* O 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0087 0.0072 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0240 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 116. (0.21268) BD*( 1)Cl 1 - O 4 ( 59.50%) 0.7713*Cl 1 s( 8.41%)p10.68( 89.90%)d 0.20( 1.69%) 0.0000 -0.0000 0.2572 -0.1332 -0.0150 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6980 -0.0572 -0.0018 0.0042 0.0019 0.0000 0.6381 -0.0354 0.0022 -0.0077 0.0009 0.0000 0.0000 0.0000 0.0000 0.0962 0.0153 -0.0798 -0.0110 0.0304 -0.0022 ( 40.50%) -0.6364* O 4 s( 15.32%)p 5.48( 83.98%)d 0.05( 0.70%) 0.0000 0.3877 -0.0490 -0.0222 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7435 0.0309 0.0051 0.0014 -0.5346 0.0149 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0678 -0.0002 -0.0494 0.0001 -0.0009 -0.0001 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)Cl 1 - O 2 54.1 270.0 47.2 270.0 6.9 -- -- -- 2. BD ( 1)Cl 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1)Cl 1 - O 4 54.1 90.0 47.2 90.0 6.9 -- -- -- 14. LP ( 2) O 2 -- -- 143.7 270.0 -- -- -- -- 15. LP ( 3) O 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2) O 3 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 143.7 90.0 -- -- -- -- 21. LP ( 3) O 4 -- -- 90.0 0.0 -- -- -- -- 114. BD*( 1)Cl 1 - O 2 54.1 270.0 47.2 270.0 6.9 -- -- -- 115. BD*( 1)Cl 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 1)Cl 1 - O 4 54.1 90.0 47.2 90.0 6.9 -- -- -- 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 2. BD ( 1)Cl 1 - O 3 / 49. RY*( 2) O 2 0.73 0.85 0.022 2. BD ( 1)Cl 1 - O 3 / 93. RY*( 2) O 4 0.73 0.85 0.022 2. BD ( 1)Cl 1 - O 3 /115. BD*( 1)Cl 1 - O 3 25.10 0.15 0.066 6. CR ( 3)Cl 1 /115. BD*( 1)Cl 1 - O 3 0.87 7.17 0.085 12. LP ( 1)Cl 1 / 22. RY*( 1)Cl 1 2.54 1.33 0.053 12. LP ( 1)Cl 1 / 48. RY*( 1) O 2 1.23 1.52 0.039 12. LP ( 1)Cl 1 / 70. RY*( 1) O 3 0.95 1.57 0.035 12. LP ( 1)Cl 1 / 92. RY*( 1) O 4 1.23 1.52 0.039 12. LP ( 1)Cl 1 /114. BD*( 1)Cl 1 - O 2 1.87 1.00 0.041 12. LP ( 1)Cl 1 /116. BD*( 1)Cl 1 - O 4 1.87 1.00 0.041 13. LP ( 1) O 2 / 27. RY*( 6)Cl 1 2.89 4.19 0.098 13. LP ( 1) O 2 / 28. RY*( 7)Cl 1 1.65 3.37 0.067 13. LP ( 1) O 2 / 32. RY*( 11)Cl 1 1.12 5.35 0.069 13. LP ( 1) O 2 / 33. RY*( 12)Cl 1 0.99 22.13 0.132 13. LP ( 1) O 2 / 36. RY*( 15)Cl 1 0.54 4.97 0.046 13. LP ( 1) O 2 / 37. RY*( 16)Cl 1 0.54 22.56 0.098 14. LP ( 2) O 2 / 22. RY*( 1)Cl 1 1.02 0.75 0.025 14. LP ( 2) O 2 / 23. RY*( 2)Cl 1 1.00 0.96 0.028 14. LP ( 2) O 2 / 24. RY*( 3)Cl 1 5.92 0.94 0.069 14. LP ( 2) O 2 /116. BD*( 1)Cl 1 - O 4 21.62 0.43 0.087 15. LP ( 3) O 2 / 25. RY*( 4)Cl 1 4.14 0.77 0.055 15. LP ( 3) O 2 / 26. RY*( 5)Cl 1 5.45 0.82 0.065 15. LP ( 3) O 2 /115. BD*( 1)Cl 1 - O 3 57.00 0.09 0.068 16. LP ( 1) O 3 / 28. RY*( 7)Cl 1 0.98 3.35 0.051 16. LP ( 1) O 3 /114. BD*( 1)Cl 1 - O 2 2.25 0.95 0.044 16. LP ( 1) O 3 /116. BD*( 1)Cl 1 - O 4 2.25 0.95 0.044 17. LP ( 2) O 3 / 23. RY*( 2)Cl 1 1.60 0.89 0.034 17. LP ( 2) O 3 /114. BD*( 1)Cl 1 - O 2 3.80 0.35 0.034 17. LP ( 2) O 3 /116. BD*( 1)Cl 1 - O 4 3.80 0.35 0.034 18. LP ( 3) O 3 / 22. RY*( 1)Cl 1 14.35 0.73 0.094 18. LP ( 3) O 3 / 24. RY*( 3)Cl 1 6.74 0.92 0.074 18. LP ( 3) O 3 / 28. RY*( 7)Cl 1 0.80 2.80 0.045 18. LP ( 3) O 3 / 35. RY*( 14)Cl 1 0.95 1.70 0.038 18. LP ( 3) O 3 / 36. RY*( 15)Cl 1 1.50 4.40 0.077 18. LP ( 3) O 3 / 37. RY*( 16)Cl 1 1.21 21.99 0.155 18. LP ( 3) O 3 / 75. RY*( 6) O 3 0.66 1.55 0.030 18. LP ( 3) O 3 / 90. RY*( 21) O 3 0.75 2.33 0.040 18. LP ( 3) O 3 /114. BD*( 1)Cl 1 - O 2 13.67 0.40 0.066 18. LP ( 3) O 3 /116. BD*( 1)Cl 1 - O 4 13.67 0.40 0.066 19. LP ( 1) O 4 / 27. RY*( 6)Cl 1 2.89 4.19 0.098 19. LP ( 1) O 4 / 28. RY*( 7)Cl 1 1.65 3.37 0.067 19. LP ( 1) O 4 / 32. RY*( 11)Cl 1 1.12 5.35 0.069 19. LP ( 1) O 4 / 33. RY*( 12)Cl 1 0.99 22.13 0.132 19. LP ( 1) O 4 / 36. RY*( 15)Cl 1 0.54 4.97 0.046 19. LP ( 1) O 4 / 37. RY*( 16)Cl 1 0.54 22.56 0.098 20. LP ( 2) O 4 / 22. RY*( 1)Cl 1 1.02 0.75 0.025 20. LP ( 2) O 4 / 23. RY*( 2)Cl 1 1.00 0.96 0.028 20. LP ( 2) O 4 / 24. RY*( 3)Cl 1 5.92 0.94 0.069 20. LP ( 2) O 4 /114. BD*( 1)Cl 1 - O 2 21.62 0.43 0.087 21. LP ( 3) O 4 / 25. RY*( 4)Cl 1 4.14 0.77 0.055 21. LP ( 3) O 4 / 26. RY*( 5)Cl 1 5.45 0.82 0.065 21. LP ( 3) O 4 /115. BD*( 1)Cl 1 - O 3 57.00 0.09 0.068 22. RY*( 1)Cl 1 / 28. RY*( 7)Cl 1 2.47 2.07 0.282 22. RY*( 1)Cl 1 / 31. RY*( 10)Cl 1 1.66 17.26 0.673 22. RY*( 1)Cl 1 / 34. RY*( 13)Cl 1 0.99 206.79 1.800 22. RY*( 1)Cl 1 / 35. RY*( 14)Cl 1 2.57 0.97 0.198 22. RY*( 1)Cl 1 / 36. RY*( 15)Cl 1 1.09 3.67 0.251 22. RY*( 1)Cl 1 / 37. RY*( 16)Cl 1 1.12 21.26 0.613 22. RY*( 1)Cl 1 / 45. RY*( 24)Cl 1 1.66 1.94 0.225 22. RY*( 1)Cl 1 / 48. RY*( 1) O 2 11.88 0.19 0.182 22. RY*( 1)Cl 1 / 51. RY*( 4) O 2 3.23 0.75 0.195 22. RY*( 1)Cl 1 / 53. RY*( 6) O 2 1.86 0.72 0.145 22. RY*( 1)Cl 1 / 70. RY*( 1) O 3 0.63 0.24 0.049 22. RY*( 1)Cl 1 / 71. RY*( 2) O 3 1.61 0.74 0.137 22. RY*( 1)Cl 1 / 75. RY*( 6) O 3 1.68 0.82 0.148 22. RY*( 1)Cl 1 / 90. RY*( 21) O 3 0.97 1.60 0.156 22. RY*( 1)Cl 1 / 92. RY*( 1) O 4 11.88 0.19 0.182 22. RY*( 1)Cl 1 / 95. RY*( 4) O 4 3.23 0.75 0.195 22. RY*( 1)Cl 1 / 97. RY*( 6) O 4 1.86 0.72 0.145 114. BD*( 1)Cl 1 - O 2 / 22. RY*( 1)Cl 1 11.37 0.33 0.137 114. BD*( 1)Cl 1 - O 2 / 23. RY*( 2)Cl 1 12.19 0.54 0.203 114. BD*( 1)Cl 1 - O 2 / 24. RY*( 3)Cl 1 1.24 0.52 0.064 114. BD*( 1)Cl 1 - O 2 / 29. RY*( 8)Cl 1 0.89 0.64 0.065 114. BD*( 1)Cl 1 - O 2 / 48. RY*( 1) O 2 0.60 0.52 0.047 114. BD*( 1)Cl 1 - O 2 / 51. RY*( 4) O 2 1.38 1.07 0.105 114. BD*( 1)Cl 1 - O 2 / 53. RY*( 6) O 2 0.74 1.04 0.076 115. BD*( 1)Cl 1 - O 3 / 25. RY*( 4)Cl 1 1.41 0.68 0.049 116. BD*( 1)Cl 1 - O 4 / 22. RY*( 1)Cl 1 11.37 0.33 0.137 116. BD*( 1)Cl 1 - O 4 / 23. RY*( 2)Cl 1 12.19 0.54 0.203 116. BD*( 1)Cl 1 - O 4 / 24. RY*( 3)Cl 1 1.24 0.52 0.064 116. BD*( 1)Cl 1 - O 4 / 29. RY*( 8)Cl 1 0.89 0.64 0.065 116. BD*( 1)Cl 1 - O 4 / 92. RY*( 1) O 4 0.60 0.52 0.047 116. BD*( 1)Cl 1 - O 4 / 95. RY*( 4) O 4 1.38 1.07 0.105 116. BD*( 1)Cl 1 - O 4 / 97. RY*( 6) O 4 0.74 1.04 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O3Cl) 1. BD ( 1)Cl 1 - O 2 1.99840 -0.65315 2. BD ( 1)Cl 1 - O 3 1.99727 -0.20242 115(g),49(v),93(v) 3. BD ( 1)Cl 1 - O 4 1.99840 -0.65315 4. CR ( 1)Cl 1 2.00000 -100.42524 5. CR ( 2)Cl 1 1.99973 -10.39568 6. CR ( 3)Cl 1 1.99994 -7.22195 115(g) 7. CR ( 4)Cl 1 1.99996 -7.22790 8. CR ( 5)Cl 1 1.99996 -7.22622 9. CR ( 1) O 2 1.99990 -18.84179 23(v) 10. CR ( 1) O 3 1.99999 -18.83028 11. CR ( 1) O 4 1.99990 -18.84179 23(v) 12. LP ( 1)Cl 1 1.99325 -0.71982 22(g),114(g),116(g),48(v) 92(v),70(v) 13. LP ( 1) O 2 1.99741 -0.68897 27(v),28(v),32(v),33(v) 36(v),37(v) 14. LP ( 2) O 2 1.84923 -0.14142 116(v),24(v),23(v),22(v) 15. LP ( 3) O 2 1.66979 -0.13744 115(v),26(v),25(v) 16. LP ( 1) O 3 1.99786 -0.66312 114(v),116(v),28(v) 17. LP ( 2) O 3 1.91666 -0.06730 114(v),116(v),23(v) 18. LP ( 3) O 3 1.77554 -0.11796 22(v),114(v),116(v),24(v) 36(v),37(v),35(v),28(v) 90(g),75(g) 19. LP ( 1) O 4 1.99741 -0.68897 27(v),28(v),32(v),33(v) 36(v),37(v) 20. LP ( 2) O 4 1.84923 -0.14142 114(v),24(v),23(v),22(v) 21. LP ( 3) O 4 1.66979 -0.13744 115(v),26(v),25(v) 22. RY*( 1)Cl 1 0.10099 0.60994 48(v),92(v),50(v),94(v) 114(g),116(g),51(v),95(v) 35(g),28(g),53(v),97(v) 75(v),31(g),45(g),71(v) 37(g),36(g),34(g),90(v) 70(v) 23. RY*( 2)Cl 1 0.04100 0.82292 24. RY*( 3)Cl 1 0.03486 0.80340 25. RY*( 4)Cl 1 0.02404 0.63140 26. RY*( 5)Cl 1 0.02381 0.68111 27. RY*( 6)Cl 1 0.00203 3.49866 28. RY*( 7)Cl 1 0.00188 2.68198 29. RY*( 8)Cl 1 0.00071 0.92468 30. RY*( 9)Cl 1 0.00011 1.57946 31. RY*( 10)Cl 1 0.00000 17.86709 32. RY*( 11)Cl 1 0.00000 4.66538 33. RY*( 12)Cl 1 0.00000 21.44233 34. RY*( 13)Cl 1 0.00000 207.39521 35. RY*( 14)Cl 1 0.00001 1.58150 36. RY*( 15)Cl 1 0.00000 4.27833 37. RY*( 16)Cl 1 0.00000 21.87006 38. RY*( 17)Cl 1 0.00000 0.80849 39. RY*( 18)Cl 1 0.00000 2.52893 40. RY*( 19)Cl 1 0.00000 1.56262 41. RY*( 20)Cl 1 0.00000 2.57009 42. RY*( 21)Cl 1 0.00000 4.03714 43. RY*( 22)Cl 1 0.00000 2.20846 44. RY*( 23)Cl 1 0.00000 22.60746 45. RY*( 24)Cl 1 0.00000 2.54819 46. RY*( 25)Cl 1 0.00000 0.91396 47. RY*( 26)Cl 1 0.00000 3.02860 48. RY*( 1) O 2 0.00696 0.79944 49. RY*( 2) O 2 0.00137 0.64856 50. RY*( 3) O 2 0.00107 0.59855 51. RY*( 4) O 2 0.00031 1.35759 52. RY*( 5) O 2 0.00021 1.51488 53. RY*( 6) O 2 0.00010 1.32808 54. RY*( 7) O 2 0.00007 1.77173 55. RY*( 8) O 2 0.00002 1.57494 56. RY*( 9) O 2 0.00003 1.92451 57. RY*( 10) O 2 0.00000 1.33690 58. RY*( 11) O 2 0.00000 4.97611 59. RY*( 12) O 2 0.00000 4.91037 60. RY*( 13) O 2 0.00000 1.70003 61. RY*( 14) O 2 0.00000 6.86671 62. RY*( 15) O 2 0.00000 49.76819 63. RY*( 16) O 2 0.00000 6.74670 64. RY*( 17) O 2 0.00000 2.69938 65. RY*( 18) O 2 0.00000 6.76762 66. RY*( 19) O 2 0.00000 1.68194 67. RY*( 20) O 2 0.00000 6.77395 68. RY*( 21) O 2 0.00000 4.75252 69. RY*( 22) O 2 0.00000 6.87154 70. RY*( 1) O 3 0.00206 0.85148 71. RY*( 2) O 3 0.00036 1.35237 72. RY*( 3) O 3 0.00020 0.94423 73. RY*( 4) O 3 0.00014 1.59409 74. RY*( 5) O 3 0.00014 1.13925 75. RY*( 6) O 3 0.00001 1.43044 76. RY*( 7) O 3 0.00001 1.12126 77. RY*( 8) O 3 0.00000 1.24245 78. RY*( 9) O 3 0.00000 5.08865 79. RY*( 10) O 3 0.00000 1.85535 80. RY*( 11) O 3 0.00000 4.36851 81. RY*( 12) O 3 0.00000 5.20000 82. RY*( 13) O 3 0.00000 1.71848 83. RY*( 14) O 3 0.00000 6.91136 84. RY*( 15) O 3 0.00000 49.67370 85. RY*( 16) O 3 0.00000 6.94776 86. RY*( 17) O 3 0.00000 1.26379 87. RY*( 18) O 3 0.00000 6.87398 88. RY*( 19) O 3 0.00000 1.67199 89. RY*( 20) O 3 0.00000 6.86629 90. RY*( 21) O 3 0.00001 2.21266 91. RY*( 22) O 3 0.00000 6.85060 92. RY*( 1) O 4 0.00696 0.79944 93. RY*( 2) O 4 0.00137 0.64856 94. RY*( 3) O 4 0.00107 0.59855 95. RY*( 4) O 4 0.00031 1.35759 96. RY*( 5) O 4 0.00021 1.51488 97. RY*( 6) O 4 0.00010 1.32808 98. RY*( 7) O 4 0.00007 1.77173 99. RY*( 8) O 4 0.00002 1.57494 100. RY*( 9) O 4 0.00003 1.92451 101. RY*( 10) O 4 0.00000 1.33690 102. RY*( 11) O 4 0.00000 4.97611 103. RY*( 12) O 4 0.00000 4.91037 104. RY*( 13) O 4 0.00000 1.70003 105. RY*( 14) O 4 0.00000 6.86671 106. RY*( 15) O 4 0.00000 49.76819 107. RY*( 16) O 4 0.00000 6.74670 108. RY*( 17) O 4 0.00000 2.69938 109. RY*( 18) O 4 0.00000 6.76762 110. RY*( 19) O 4 0.00000 1.68194 111. RY*( 20) O 4 0.00000 6.77395 112. RY*( 21) O 4 0.00000 4.75252 113. RY*( 22) O 4 0.00000 6.87154 114. BD*( 1)Cl 1 - O 2 0.21268 0.28398 116(g),23(g),22(g),51(g) 24(g),29(g),53(g),48(g) 115. BD*( 1)Cl 1 - O 3 0.61232 -0.04902 25(g) 116. BD*( 1)Cl 1 - O 4 0.21268 0.28398 114(g),23(g),22(g),95(g) 24(g),29(g),97(g),92(g) ------------------------------- Total Lewis 40.70962 ( 96.9277%) Valence non-Lewis 1.03768 ( 2.4707%) Rydberg non-Lewis 0.25270 ( 0.6017%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl1O3(1-)\BESSELMAN\14-Ma r-2023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\O3Cl(-1) chlorate\\-1,1\Cl\O,1,1.546923537\O,1,1.9903,2,12 5.9201121\O,1,1.546923537,2,108.1597759,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-685.6800151\RMSD=9.945e-10\Dipole=-0.7782176,0.,0. 563752\Quadrupole=-4.6389383,6.8483364,-2.2093981,0.,3.7035052,0.\PG=C 02V [C2(O1Cl1),SGV(O2)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:33:18 2023.