Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33167/Gau-1450147.inp" -scrdir="/scratch/webmo-1704971/33167/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1450148. 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; ----------------- O2Cl(-1) chlorite ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 O 1 B2 2 A1 Variables: B1 1.6067 B2 1.6067 A1 115.10895 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 1.606705 3 8 0 1.454875 0.000000 -0.681790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cl 0.000000 2 O 1.606705 0.000000 3 O 1.606705 2.711802 0.000000 Stoichiometry ClO2(1-) Framework group C2V[C2(Cl),SGV(O2)] Deg. of freedom 2 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 0.417936 2 8 0 0.000000 1.355901 -0.444057 3 8 0 -0.000000 -1.355901 -0.444057 --------------------------------------------------------------------- Rotational constants (GHZ): 40.7120820 8.5930891 7.0954535 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 **** There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 143 primitive gaussians, 95 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0736056030 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.89D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 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) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10110368. 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) = -610.608606537 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.45804 -18.89670 -18.89670 -9.35787 -7.12359 Alpha occ. eigenvalues -- -7.11842 -7.10903 -0.84680 -0.72823 -0.49572 Alpha occ. eigenvalues -- -0.24644 -0.24031 -0.22634 -0.08226 -0.07727 Alpha occ. eigenvalues -- -0.06998 0.00346 Alpha virt. eigenvalues -- 0.17770 0.17925 0.18662 0.21390 0.24524 Alpha virt. eigenvalues -- 0.26625 0.33037 0.35138 0.36878 0.37335 Alpha virt. eigenvalues -- 0.38121 0.42631 0.45716 0.51194 0.59088 Alpha virt. eigenvalues -- 0.59962 0.64019 0.67476 0.67659 0.69404 Alpha virt. eigenvalues -- 0.80307 0.96447 1.21162 1.25435 1.26956 Alpha virt. eigenvalues -- 1.26965 1.30651 1.32370 1.33006 1.66745 Alpha virt. eigenvalues -- 1.71260 1.71334 1.71424 1.74416 1.75174 Alpha virt. eigenvalues -- 1.78372 1.87544 1.91366 2.00891 2.32062 Alpha virt. eigenvalues -- 2.36768 2.45036 2.57948 2.59120 2.65358 Alpha virt. eigenvalues -- 2.69667 2.86240 2.88420 3.03739 5.15571 Alpha virt. eigenvalues -- 5.18757 5.18951 5.21988 5.23888 5.39804 Alpha virt. eigenvalues -- 6.94969 6.95433 6.96646 6.96983 6.99483 Alpha virt. eigenvalues -- 7.06471 7.07270 7.18378 7.36450 7.40428 Alpha virt. eigenvalues -- 9.95817 25.97103 26.30309 27.20965 50.06603 Alpha virt. eigenvalues -- 50.10442 215.89977 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -101.45804 -18.89670 -18.89670 -9.35787 -7.12359 1 1 Cl 1S 0.41162 0.00000 0.00000 -0.12185 0.00000 2 2S 0.65408 -0.00001 0.00000 -0.32710 0.00000 3 3S 0.01498 0.00010 0.00000 0.49837 0.00000 4 4S -0.00398 -0.00025 0.00000 0.60989 0.00000 5 5S 0.00151 -0.00034 0.00000 0.05869 0.00000 6 6S -0.00103 0.00326 0.00000 -0.02433 0.00000 7 7S -0.00025 -0.00416 0.00000 -0.00457 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 -0.00235 0.00000 -0.00000 10 7PZ -0.00002 0.00181 0.00000 -0.00006 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.80493 13 8PZ -0.00011 -0.00003 0.00000 -0.00731 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 -0.27263 16 9PZ -0.00002 -0.00001 0.00000 0.00249 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 -0.00030 0.00000 0.05195 19 10PZ 0.00013 0.00030 0.00000 -0.00087 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00195 0.00000 0.00056 22 11PZ -0.00017 -0.00154 0.00000 -0.00117 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00009 0.00000 -0.00018 25 12PZ 0.00028 -0.00126 0.00000 0.00499 0.00000 26 13D 0 0.00000 -0.00005 0.00000 0.00020 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 -0.00007 0.00000 -0.00111 29 13D+2 -0.00002 -0.00002 0.00000 -0.00109 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00001 0.00009 0.00000 -0.00030 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 -0.00089 0.00000 -0.00053 34 14D+2 0.00000 -0.00098 0.00000 0.00038 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 O 1S 0.00000 0.38985 0.38985 -0.00001 -0.00003 37 2S -0.00001 0.33223 0.33225 -0.00005 -0.00006 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY -0.00001 -0.00062 -0.00066 -0.00020 -0.00012 40 2PZ 0.00000 0.00043 0.00041 0.00009 0.00008 41 3S 0.00005 0.00945 0.00923 0.00071 0.00038 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 -0.00003 0.00015 0.00019 0.00003 44 3PZ 0.00001 -0.00010 -0.00004 0.00005 0.00000 45 4S -0.00006 -0.00733 -0.00672 -0.00045 -0.00083 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00002 0.00180 0.00096 -0.00025 0.00056 48 4PZ -0.00004 -0.00069 -0.00083 -0.00040 -0.00035 49 5S 0.00035 0.00443 0.00555 0.00698 0.00045 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PY -0.00016 -0.00086 -0.00114 -0.00304 -0.00029 52 5PZ 0.00010 0.00028 0.00096 0.00190 0.00018 53 6D 0 -0.00000 -0.00003 -0.00001 0.00001 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 -0.00002 -0.00013 -0.00014 -0.00014 -0.00006 56 6D+2 -0.00001 -0.00015 -0.00010 -0.00010 -0.00004 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00009 0.00003 -0.00001 0.00003 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00006 0.00041 0.00046 0.00084 0.00030 61 7D+2 0.00005 0.00047 0.00029 0.00063 0.00020 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 3 O 1S 0.00000 0.38985 -0.38985 -0.00001 0.00003 64 2S -0.00001 0.33223 -0.33225 -0.00005 0.00006 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00001 0.00062 -0.00066 0.00020 -0.00012 67 2PZ 0.00000 0.00043 -0.00041 0.00009 -0.00008 68 3S 0.00005 0.00945 -0.00923 0.00071 -0.00038 69 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PY -0.00000 0.00003 0.00015 -0.00019 0.00003 71 3PZ 0.00001 -0.00010 0.00004 0.00005 -0.00000 72 4S -0.00006 -0.00733 0.00672 -0.00045 0.00083 73 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PY -0.00002 -0.00180 0.00096 0.00025 0.00056 75 4PZ -0.00004 -0.00069 0.00083 -0.00040 0.00035 76 5S 0.00035 0.00443 -0.00555 0.00698 -0.00045 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00016 0.00086 -0.00114 0.00304 -0.00029 79 5PZ 0.00010 0.00028 -0.00096 0.00190 -0.00018 80 6D 0 -0.00000 -0.00003 0.00001 0.00001 -0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00002 0.00013 -0.00014 0.00014 -0.00006 83 6D+2 -0.00001 -0.00015 0.00010 -0.00010 0.00004 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00009 -0.00003 -0.00001 -0.00003 86 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 87 7D-1 -0.00006 -0.00041 0.00046 -0.00084 0.00030 88 7D+2 0.00005 0.00047 -0.00029 0.00063 -0.00020 89 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -7.11842 -7.10903 -0.84680 -0.72823 -0.49572 1 1 Cl 1S -0.00116 0.00000 0.02610 0.00000 0.02813 2 2S -0.00318 0.00000 0.07452 0.00000 0.08078 3 3S 0.00524 0.00000 -0.14964 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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 71 72 73 74 75 71 3PZ 0.29554 72 4S 0.00000 0.57563 73 4PX 0.00000 0.00000 0.33439 74 4PY -0.00000 0.00000 0.00000 0.16105 75 4PZ 0.17122 0.00000 0.00000 -0.00000 0.25658 76 5S 0.00000 0.02385 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.09966 0.00000 0.00000 78 5PY -0.00000 0.00000 0.00000 0.01945 -0.00000 79 5PZ 0.01592 0.00000 0.00000 -0.00000 0.04598 80 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+1 0.00000 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 76 77 78 79 80 76 5S 0.05890 77 5PX 0.00000 0.07236 78 5PY 0.00000 0.00000 0.01193 79 5PZ 0.00000 0.00000 -0.00000 0.02171 80 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00002 81 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 84 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00006 86 7D+1 -0.00000 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 81 82 83 84 85 81 6D+1 0.00001 82 6D-1 0.00000 0.00006 83 6D+2 -0.00000 0.00000 0.00004 84 6D-2 0.00000 0.00000 0.00000 0.00002 85 7D 0 -0.00000 0.00000 -0.00000 0.00000 0.00111 86 7D+1 0.00003 0.00000 -0.00000 0.00000 0.00000 87 7D-1 0.00000 0.00014 0.00000 -0.00000 0.00000 88 7D+2 0.00000 0.00000 0.00010 0.00000 -0.00000 89 7D-2 0.00000 0.00000 0.00000 0.00006 0.00000 86 87 88 89 86 7D+1 0.00047 87 7D-1 0.00000 0.00172 88 7D+2 -0.00000 0.00000 0.00130 89 7D-2 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 Cl 1S 0.77738 2 2S 1.18755 3 3S 0.89460 4 4S 1.08849 5 5S 1.05332 6 6S 0.89554 7 7S 0.10533 8 7PX 0.00319 9 7PY 0.06638 10 7PZ 0.01550 11 8PX 1.53939 12 8PY 1.55554 13 8PZ 1.55077 14 9PX 0.43635 15 9PY 0.40727 16 9PZ 0.41574 17 10PX 0.44685 18 10PY 0.27946 19 10PZ 0.33045 20 11PX 1.11563 21 11PY 0.62507 22 11PZ 0.77024 23 12PX 0.46656 24 12PY 0.12294 25 12PZ 0.20609 26 13D 0 0.00827 27 13D+1 0.00470 28 13D-1 0.01794 29 13D+2 0.01373 30 13D-2 0.00972 31 14D 0 0.06492 32 14D+1 0.03894 33 14D-1 0.09586 34 14D+2 0.06700 35 14D-2 0.07632 36 2 O 1S 1.08416 37 2S 0.90912 38 2PX 0.38630 39 2PY 0.23852 40 2PZ 0.31169 41 3S 1.03689 42 3PX 0.76970 43 3PY 0.52097 44 3PZ 0.64572 45 4S 0.92148 46 4PX 0.65226 47 4PY 0.40855 48 4PZ 0.55405 49 5S -0.04800 50 5PX 0.11636 51 5PY 0.02137 52 5PZ 0.06634 53 6D 0 0.00014 54 6D+1 0.00007 55 6D-1 0.00048 56 6D+2 0.00033 57 6D-2 0.00016 58 7D 0 0.00418 59 7D+1 0.00201 60 7D-1 0.00936 61 7D+2 0.00697 62 7D-2 0.00431 63 3 O 1S 1.08416 64 2S 0.90912 65 2PX 0.38630 66 2PY 0.23852 67 2PZ 0.31169 68 3S 1.03689 69 3PX 0.76970 70 3PY 0.52097 71 3PZ 0.64572 72 4S 0.92148 73 4PX 0.65226 74 4PY 0.40855 75 4PZ 0.55405 76 5S -0.04800 77 5PX 0.11636 78 5PY 0.02137 79 5PZ 0.06634 80 6D 0 0.00014 81 6D+1 0.00007 82 6D-1 0.00048 83 6D+2 0.00033 84 6D-2 0.00016 85 7D 0 0.00418 86 7D+1 0.00201 87 7D-1 0.00936 88 7D+2 0.00697 89 7D-2 0.00431 Condensed to atoms (all electrons): 1 2 3 1 Cl 17.009711 -0.128337 -0.128337 2 O -0.128337 8.787856 -0.036036 3 O -0.128337 -0.036036 8.787856 Mulliken charges: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 Electronic spatial extent (au): = 195.2098 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.6498 Tot= 2.6498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8841 YY= -37.4903 ZZ= -27.4842 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7354 YY= -6.8707 ZZ= 3.1353 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.1271 XYY= 0.0000 XXY= -0.0000 XXZ= 0.5083 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.3532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1045 YYYY= -197.9876 ZZZZ= -60.5690 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -37.6041 XXZZ= -16.2924 YYZZ= -40.6252 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.020736056030D+02 E-N=-1.662273627569D+03 KE= 6.090842003892D+02 Symmetry A1 KE= 4.386316876290D+02 Symmetry A2 KE= 4.450813242867D+00 Symmetry B1 KE= 5.090799336392D+01 Symmetry B2 KE= 1.150937061535D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.458040 137.009027 2 (A1)--O -18.896699 29.134317 3 (B2)--O -18.896697 29.135262 4 (A1)--O -9.357870 21.514096 5 (B2)--O -7.123590 20.547254 6 (A1)--O -7.118417 20.555268 7 (B1)--O -7.109031 20.570806 8 (A1)--O -0.846800 2.858428 9 (B2)--O -0.728231 2.882045 10 (A1)--O -0.495722 3.561602 11 (B2)--O -0.246441 2.704293 12 (A1)--O -0.240314 2.381500 13 (B1)--O -0.226339 2.192478 14 (A2)--O -0.082258 2.225407 15 (A1)--O -0.077270 2.301606 16 (B2)--O -0.069976 2.277999 17 (B1)--O 0.003455 2.690713 18 (A1)--V 0.177699 1.400507 19 (A1)--V 0.179254 0.760518 20 (B2)--V 0.186616 1.100342 21 (B1)--V 0.213897 0.265228 22 (A1)--V 0.245241 1.582896 23 (B2)--V 0.266248 1.993818 24 (B2)--V 0.330373 0.514186 25 (A1)--V 0.351384 0.574328 26 (A2)--V 0.368784 0.632192 27 (A1)--V 0.373350 0.810094 28 (B1)--V 0.381211 0.702652 29 (B2)--V 0.426314 0.599551 30 (A1)--V 0.457161 0.881027 31 (B2)--V 0.511939 0.723698 32 (A1)--V 0.590882 1.589138 33 (B1)--V 0.599622 1.520158 34 (B2)--V 0.640193 2.152263 35 (A2)--V 0.674760 1.991597 36 (B1)--V 0.676586 1.774326 37 (A1)--V 0.694039 1.931731 38 (A1)--V 0.803073 2.768775 39 (B2)--V 0.964467 2.524976 40 (A1)--V 1.211619 2.493138 41 (B2)--V 1.254346 2.783953 42 (A2)--V 1.269561 2.713499 43 (A1)--V 1.269652 2.883417 44 (B1)--V 1.306509 2.733631 45 (A1)--V 1.323698 3.582798 46 (B2)--V 1.330059 2.890326 47 (B2)--V 1.667447 3.890593 48 (A2)--V 1.712597 2.280102 49 (A1)--V 1.713338 3.170868 50 (B1)--V 1.714236 2.327933 51 (B2)--V 1.744164 2.657055 52 (A1)--V 1.751745 3.295547 53 (B2)--V 1.783721 2.774197 54 (B1)--V 1.875437 3.240195 55 (A2)--V 1.913658 2.903737 56 (A1)--V 2.008909 4.008394 57 (B2)--V 2.320623 5.487670 58 (A1)--V 2.367677 5.380126 59 (B1)--V 2.450360 7.958089 60 (A1)--V 2.579476 5.924091 61 (B1)--V 2.591203 5.516224 62 (A2)--V 2.653577 5.388138 63 (A1)--V 2.696666 6.297396 64 (B2)--V 2.862401 5.554412 65 (A1)--V 2.884205 5.476740 66 (B2)--V 3.037388 7.458596 67 (A1)--V 5.155713 11.875741 68 (A2)--V 5.187573 11.751695 69 (A1)--V 5.189515 11.782787 70 (B1)--V 5.219885 11.771530 71 (B2)--V 5.238882 11.795275 72 (B2)--V 5.398045 12.004880 73 (A2)--V 6.949686 10.127417 74 (B1)--V 6.954329 10.130365 75 (A1)--V 6.966463 10.140416 76 (B2)--V 6.969833 10.148608 77 (B2)--V 6.994833 10.209468 78 (A2)--V 7.064715 10.257582 79 (B1)--V 7.072705 10.268999 80 (A1)--V 7.183781 10.374714 81 (A1)--V 7.364500 10.843622 82 (B2)--V 7.404278 10.602766 83 (A1)--V 9.958166 36.993586 84 (B1)--V 25.971035 44.045857 85 (A1)--V 26.303091 44.846246 86 (B2)--V 27.209654 46.974262 87 (B2)--V 50.066031 123.736274 88 (A1)--V 50.104423 123.723091 89 (A1)--V 215.899768 553.159346 Total kinetic energy from orbitals= 6.090842003892D+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: O2Cl(-1) chlorite Storage needed: 24329 in NPA, 31995 in NBO ( 104857537 available) GSVD: LWork= 1879 too small for GESVD, short by 9728 words or 9728 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 -100.28548 2 Cl 1 S Cor( 2S) 1.99974 -10.32551 3 Cl 1 S Val( 3S) 1.75206 -0.69462 4 Cl 1 S Ryd( 4S) 0.04160 0.72848 5 Cl 1 S Ryd( 5S) 0.00030 0.98606 6 Cl 1 S Ryd( 6S) 0.00000 15.55265 7 Cl 1 S Ryd( 7S) 0.00000 209.42432 8 Cl 1 px Cor( 2p) 1.99999 -7.10460 9 Cl 1 px Val( 3p) 1.98975 -0.15220 10 Cl 1 px Ryd( 4p) 0.01501 0.54033 11 Cl 1 px Ryd( 6p) 0.00014 4.94943 12 Cl 1 px Ryd( 5p) 0.00002 1.04002 13 Cl 1 px Ryd( 7p) 0.00000 22.62473 14 Cl 1 py Cor( 2p) 1.99997 -7.11597 15 Cl 1 py Val( 3p) 0.91590 -0.05350 16 Cl 1 py Ryd( 4p) 0.01406 0.83062 17 Cl 1 py Ryd( 6p) 0.00083 5.92112 18 Cl 1 py Ryd( 5p) 0.00040 1.34889 19 Cl 1 py Ryd( 7p) 0.00000 22.08633 20 Cl 1 pz Cor( 2p) 1.99997 -7.11288 21 Cl 1 pz Val( 3p) 1.31406 -0.11555 22 Cl 1 pz Ryd( 4p) 0.00279 0.75590 23 Cl 1 pz Ryd( 6p) 0.00024 5.19359 24 Cl 1 pz Ryd( 5p) 0.00020 1.09785 25 Cl 1 pz Ryd( 7p) 0.00001 22.46981 26 Cl 1 dxy Ryd( 3d) 0.02087 0.70936 27 Cl 1 dxy Ryd( 4d) 0.00003 2.59799 28 Cl 1 dxz Ryd( 3d) 0.01337 0.67396 29 Cl 1 dxz Ryd( 4d) 0.00012 2.53905 30 Cl 1 dyz Ryd( 3d) 0.02903 0.96720 31 Cl 1 dyz Ryd( 4d) 0.00037 3.02505 32 Cl 1 dx2y2 Ryd( 3d) 0.02280 0.82613 33 Cl 1 dx2y2 Ryd( 4d) 0.00030 2.70421 34 Cl 1 dz2 Ryd( 3d) 0.01733 0.70067 35 Cl 1 dz2 Ryd( 4d) 0.00003 2.65230 36 O 2 S Cor( 1S) 1.99994 -18.78613 37 O 2 S Val( 2S) 1.90863 -0.69974 38 O 2 S Ryd( 3S) 0.00623 0.55831 39 O 2 S Ryd( 4S) 0.00162 2.12580 40 O 2 S Ryd( 5S) 0.00000 49.78334 41 O 2 px Val( 2p) 1.97725 -0.06904 42 O 2 px Ryd( 3p) 0.00167 0.46120 43 O 2 px Ryd( 4p) 0.00008 1.41325 44 O 2 px Ryd( 5p) 0.00000 4.99146 45 O 2 py Val( 2p) 1.34312 -0.06531 46 O 2 py Ryd( 3p) 0.00290 0.72077 47 O 2 py Ryd( 4p) 0.00007 1.42523 48 O 2 py Ryd( 5p) 0.00004 5.06577 49 O 2 pz Val( 2p) 1.67581 -0.06585 50 O 2 pz Ryd( 3p) 0.00146 0.57920 51 O 2 pz Ryd( 4p) 0.00009 1.43120 52 O 2 pz Ryd( 5p) 0.00002 5.01579 53 O 2 dxy Ryd( 3d) 0.00090 1.97613 54 O 2 dxy Ryd( 4d) 0.00000 6.94092 55 O 2 dxz Ryd( 3d) 0.00045 1.90788 56 O 2 dxz Ryd( 4d) 0.00000 6.87304 57 O 2 dyz Ryd( 3d) 0.00173 2.27318 58 O 2 dyz Ryd( 4d) 0.00000 7.16963 59 O 2 dx2y2 Ryd( 3d) 0.00120 2.12126 60 O 2 dx2y2 Ryd( 4d) 0.00000 7.05883 61 O 2 dz2 Ryd( 3d) 0.00114 1.98790 62 O 2 dz2 Ryd( 4d) 0.00001 6.94515 63 O 3 S Cor( 1S) 1.99994 -18.78613 64 O 3 S Val( 2S) 1.90863 -0.69974 65 O 3 S Ryd( 3S) 0.00623 0.55831 66 O 3 S Ryd( 4S) 0.00162 2.12580 67 O 3 S Ryd( 5S) 0.00000 49.78334 68 O 3 px Val( 2p) 1.97725 -0.06904 69 O 3 px Ryd( 3p) 0.00167 0.46120 70 O 3 px Ryd( 4p) 0.00008 1.41325 71 O 3 px Ryd( 5p) 0.00000 4.99146 72 O 3 py Val( 2p) 1.34312 -0.06531 73 O 3 py Ryd( 3p) 0.00290 0.72077 74 O 3 py Ryd( 4p) 0.00007 1.42523 75 O 3 py Ryd( 5p) 0.00004 5.06577 76 O 3 pz Val( 2p) 1.67581 -0.06585 77 O 3 pz Ryd( 3p) 0.00146 0.57920 78 O 3 pz Ryd( 4p) 0.00009 1.43120 79 O 3 pz Ryd( 5p) 0.00002 5.01579 80 O 3 dxy Ryd( 3d) 0.00090 1.97613 81 O 3 dxy Ryd( 4d) 0.00000 6.94092 82 O 3 dxz Ryd( 3d) 0.00045 1.90788 83 O 3 dxz Ryd( 4d) 0.00000 6.87304 84 O 3 dyz Ryd( 3d) 0.00173 2.27318 85 O 3 dyz Ryd( 4d) 0.00000 7.16963 86 O 3 dx2y2 Ryd( 3d) 0.00120 2.12126 87 O 3 dx2y2 Ryd( 4d) 0.00000 7.05883 88 O 3 dz2 Ryd( 3d) 0.00114 1.98790 89 O 3 dz2 Ryd( 4d) 0.00001 6.94515 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.84875 9.99967 5.97176 0.17983 16.15125 O 2 -0.92437 1.99994 6.90481 0.01963 8.92437 O 3 -0.92437 1.99994 6.90481 0.01963 8.92437 ======================================================================= * Total * -1.00000 13.99954 19.78137 0.21909 34.00000 Natural Population -------------------------------------------------------- Core 13.99954 ( 99.9967% of 14) Valence 19.78137 ( 98.9069% of 20) Natural Minimal Basis 33.78091 ( 99.3556% of 34) Natural Rydberg Basis 0.21909 ( 0.6444% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.75)3p( 4.22)4S( 0.04)3d( 0.10)4p( 0.03) O 2 [core]2S( 1.91)2p( 5.00)3S( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.91)2p( 5.00)3S( 0.01)3p( 0.01)3d( 0.01) 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 33.28182 0.71818 7 3 0 7 3 3 0.23 2(2) 1.90 31.95065 2.04935 7 4 0 6 4 4 0.12 3(3) 1.90 33.28182 0.71818 7 3 0 7 3 3 0.23 4(4) 1.90 31.95065 2.04935 7 4 0 6 4 4 0.12 5(5) 1.90 33.28182 0.71818 7 3 0 7 3 3 0.23 6(6) 1.90 31.95065 2.04935 7 4 0 6 4 4 0.12 7(7) 1.90 33.28182 0.71818 7 3 0 7 3 3 0.23 8(8) 1.90 31.95065 2.04935 7 4 0 6 4 4 0.12 9(9) 1.90 33.28182 0.71818 7 3 0 7 3 3 0.23 10(1) 1.80 33.61034 0.38966 7 2 0 8 0 2 0.23 11(2) 1.80 33.61034 0.38966 7 2 0 8 0 2 0.23 12(1) 1.70 33.61034 0.38966 7 2 0 8 0 2 0.23 13(2) 1.70 33.61034 0.38966 7 2 0 8 0 2 0.23 14(1) 1.60 33.61034 0.38966 7 2 0 8 0 2 0.23 15(2) 1.60 33.61034 0.38966 7 2 0 8 0 2 0.23 16(1) 1.50 33.61034 0.38966 7 2 0 8 0 2 0.23 17(2) 1.50 33.61034 0.38966 7 2 0 8 0 2 0.23 18(1) 1.80 33.61034 0.38966 7 2 0 8 0 2 0.23 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99954 ( 99.997% of 14) Valence Lewis 19.61080 ( 98.054% of 20) ================== ============================ Total Lewis 33.61034 ( 98.854% of 34) ----------------------------------------------------- Valence non-Lewis 0.24742 ( 0.728% of 34) Rydberg non-Lewis 0.14224 ( 0.418% of 34) ================== ============================ Total non-Lewis 0.38966 ( 1.146% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99443) BD ( 1)Cl 1 - O 2 ( 47.55%) 0.6895*Cl 1 s( 14.76%)p 5.70( 84.17%)d 0.07( 1.06%) -0.0000 0.0000 0.3657 -0.1179 -0.0040 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6967 0.0836 -0.0030 0.0070 0.0004 -0.0000 -0.5902 -0.0308 0.0014 0.0032 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0862 -0.0134 -0.0539 -0.0110 -0.0033 0.0015 ( 52.45%) 0.7242* O 2 s( 9.97%)p 9.01( 89.80%)d 0.02( 0.23%) 0.0000 0.3104 -0.0525 -0.0249 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0479 -0.0038 0.0007 0.4779 -0.0212 0.0032 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0005 -0.0305 -0.0011 -0.0045 -0.0004 2. (1.99443) BD ( 1)Cl 1 - O 3 ( 47.55%) 0.6895*Cl 1 s( 14.76%)p 5.70( 84.17%)d 0.07( 1.06%) 0.0000 -0.0000 -0.3657 0.1179 0.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6967 0.0836 -0.0030 0.0070 0.0004 0.0000 0.5902 0.0308 -0.0014 -0.0032 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0862 -0.0134 0.0539 0.0110 0.0033 -0.0015 ( 52.45%) 0.7242* O 3 s( 9.97%)p 9.01( 89.80%)d 0.02( 0.23%) -0.0000 -0.3104 0.0525 0.0249 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0479 -0.0038 0.0007 -0.4779 0.0212 -0.0032 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0005 0.0305 0.0011 0.0045 0.0004 3. (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 4. (1.99974) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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. (1.99999) 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 6. (1.99997) 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 7. (1.99997) 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 8. (1.99994) 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 9. (1.99994) CR ( 1) O 3 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. (1.99764) LP ( 1)Cl 1 s( 73.11%)p 0.37( 26.82%)d 0.00( 0.07%) -0.0000 0.0000 0.8537 0.0475 0.0024 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5177 -0.0118 0.0018 -0.0068 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0248 0.0041 0.0089 -0.0011 11. (1.99731) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0580 -0.0029 -0.0011 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99739) LP ( 1) O 2 s( 89.19%)p 0.12( 10.81%)d 0.00( 0.00%) 0.0000 0.9443 0.0099 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.2100 -0.0060 0.0016 0.0034 -0.2528 0.0022 -0.0007 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0009 -0.0045 0.0009 -0.0023 0.0003 13. (1.97900) LP ( 2) O 2 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 0.0179 -0.0028 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0005 0.0130 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.83711) LP ( 3) O 2 s( 1.15%)p85.93( 98.77%)d 0.07( 0.08%) -0.0002 0.1067 0.0104 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5312 0.0019 0.0023 -0.0003 0.8399 0.0126 -0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0001 0.0095 0.0004 0.0231 -0.0008 15. (1.99739) LP ( 1) O 3 s( 89.19%)p 0.12( 10.81%)d 0.00( 0.00%) 0.0000 0.9443 0.0099 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2100 0.0060 -0.0016 -0.0034 -0.2528 0.0022 -0.0007 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0009 -0.0045 0.0009 -0.0023 0.0003 16. (1.97900) LP ( 2) 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 0.0179 -0.0028 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 -0.0005 0.0130 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.83711) LP ( 3) O 3 s( 1.15%)p85.93( 98.77%)d 0.07( 0.08%) -0.0002 0.1067 0.0104 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5312 -0.0019 -0.0023 0.0003 0.8399 0.0126 -0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0001 0.0095 0.0004 0.0231 -0.0008 18. (0.05233) RY*( 1)Cl 1 s( 27.56%)p 0.09( 2.39%)d 2.54( 70.05%) -0.0000 0.0000 0.0322 0.5226 -0.0376 0.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.1409 -0.0413 -0.0448 -0.0158 0.0091 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6060 0.0082 0.5767 -0.0229 19. (0.03293) RY*( 2)Cl 1 s( 0.00%)p 1.00( 22.70%)d 3.41( 77.30%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1595 -0.4270 0.1189 0.0712 0.0018 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8791 -0.0118 0.0000 0.0000 0.0000 -0.0000 20. (0.02109) RY*( 3)Cl 1 s( 0.00%)p 1.00( 40.20%)d 1.49( 59.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0524 -0.6266 -0.0752 0.0302 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7718 -0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.02089) RY*( 4)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 0.9994 -0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00218) RY*( 5)Cl 1 s( 44.28%)p 0.41( 17.95%)d 0.85( 37.77%) -0.0000 0.0000 0.0086 0.6100 -0.2657 -0.0044 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 -0.0427 -0.2843 -0.2478 0.1874 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.6095 -0.0720 0.0256 -0.0190 23. (0.00080) RY*( 6)Cl 1 s( 0.00%)p 1.00( 88.46%)d 0.13( 11.54%) -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 -0.0278 0.5351 -0.7115 0.3010 -0.0242 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3374 0.0396 0.0000 0.0000 0.0000 -0.0000 24. (0.00004) RY*( 7)Cl 1 s( 18.75%)p 3.27( 61.40%)d 1.06( 19.85%) 25. (0.00001) RY*( 8)Cl 1 s( 0.00%)p 1.00( 92.68%)d 0.08( 7.32%) 26. (0.00000) RY*( 9)Cl 1 s( 90.43%)p 0.05( 4.41%)d 0.06( 5.16%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 93.09%)d 0.07( 6.91%) 28. (0.00000) RY*(11)Cl 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 29. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 30. (0.00000) RY*(13)Cl 1 s(100.00%) 31. (0.00000) RY*(14)Cl 1 s( 6.56%)p14.02( 92.03%)d 0.21( 1.41%) 32. (0.00000) RY*(15)Cl 1 s( 6.36%)p14.21( 90.35%)d 0.52( 3.29%) 33. (0.00000) RY*(16)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 34. (0.00000) RY*(17)Cl 1 s( 0.00%)p 1.00( 60.15%)d 0.66( 39.85%) 35. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(19)Cl 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 37. (0.00000) RY*(20)Cl 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 38. (0.00000) RY*(21)Cl 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 39. (0.00000) RY*(22)Cl 1 s( 0.00%)p 1.00( 4.64%)d20.57( 95.36%) 40. (0.00000) RY*(23)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*(24)Cl 1 s( 0.14%)p 1.40( 0.19%)d99.99( 99.67%) 42. (0.00000) RY*(25)Cl 1 s( 3.24%)p10.57( 34.20%)d19.34( 62.56%) 43. (0.00000) RY*(26)Cl 1 s( 0.04%)p 9.87( 0.43%)d99.99( 99.53%) 44. (0.00349) RY*( 1) O 2 s( 83.46%)p 0.16( 13.01%)d 0.04( 3.53%) -0.0000 0.0001 0.7062 -0.5796 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1441 -0.0154 -0.0591 0.0033 -0.2993 -0.1240 0.0136 0.0000 0.0000 0.0000 0.0000 -0.1309 0.0103 -0.0455 0.0089 0.1244 -0.0217 45. (0.00135) RY*( 2) O 2 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8761 0.2237 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3187 0.0512 -0.2796 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00093) RY*( 3) O 2 s( 14.13%)p 5.02( 70.95%)d 1.06( 14.92%) 0.0000 -0.0069 0.3739 -0.0363 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0063 0.6221 0.0089 0.0636 -0.0076 0.5552 0.0818 -0.0573 0.0000 0.0000 0.0000 0.0000 -0.0502 0.0301 -0.2722 -0.0034 -0.2676 0.0076 47. (0.00013) RY*( 4) O 2 s( 23.93%)p 2.47( 59.18%)d 0.71( 16.89%) -0.0000 0.0176 0.4092 0.2675 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0720 -0.5341 -0.2365 0.0303 0.0358 0.4585 0.1803 -0.0237 0.0000 0.0000 0.0000 0.0000 0.3423 -0.0090 0.2260 -0.0198 0.0064 -0.0100 48. (0.00005) RY*( 5) O 2 s( 6.00%)p12.66( 75.88%)d 3.02( 18.12%) 49. (0.00001) RY*( 6) O 2 s( 0.00%)p 1.00( 10.46%)d 8.56( 89.54%) 50. (0.00000) RY*( 7) O 2 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 51. (0.00000) RY*( 8) O 2 s( 44.16%)p 1.17( 51.80%)d 0.09( 4.03%) 52. (0.00000) RY*( 9) O 2 s( 0.63%)p99.99( 98.72%)d 1.04( 0.66%) 53. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 97.09%)d 0.03( 2.91%) 54. (0.00000) RY*(11) O 2 s( 12.83%)p 6.79( 87.16%)d 0.00( 0.00%) 55. (0.00000) RY*(12) O 2 s( 0.02%)p99.99( 99.91%)d 3.56( 0.07%) 56. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 12.62%)d 6.92( 87.38%) 57. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 58. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 97.91%)d 0.02( 2.09%) 59. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 60. (0.00000) RY*(17) O 2 s( 2.79%)p 4.57( 12.77%)d30.24( 84.44%) 61. (0.00000) RY*(18) O 2 s( 0.07%)p 7.67( 0.54%)d99.99( 99.39%) 62. (0.00000) RY*(19) O 2 s( 1.45%)p 8.03( 11.65%)d59.93( 86.90%) 63. (0.00000) RY*(20) O 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 64. (0.00000) RY*(21) O 2 s( 7.60%)p 1.79( 13.61%)d10.37( 78.79%) 65. (0.00000) RY*(22) O 2 s( 2.65%)p 1.94( 5.15%)d34.75( 92.20%) 66. (0.00349) RY*( 1) O 3 s( 83.46%)p 0.16( 13.01%)d 0.04( 3.53%) -0.0000 0.0001 0.7062 -0.5796 0.0007 0.0000 0.0000 0.0000 0.0000 0.0200 0.1441 0.0154 0.0591 0.0033 -0.2993 -0.1240 0.0136 0.0000 0.0000 0.0000 0.0000 0.1309 -0.0103 -0.0455 0.0089 0.1244 -0.0217 67. (0.00135) RY*( 2) O 3 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8761 0.2237 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3187 -0.0512 -0.2796 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00093) RY*( 3) O 3 s( 14.13%)p 5.02( 70.95%)d 1.06( 14.92%) 0.0000 -0.0069 0.3739 -0.0363 -0.0130 -0.0000 -0.0000 -0.0000 -0.0000 -0.0063 -0.6221 -0.0089 -0.0636 -0.0076 0.5552 0.0818 -0.0573 -0.0000 -0.0000 -0.0000 -0.0000 0.0502 -0.0301 -0.2722 -0.0034 -0.2676 0.0076 69. (0.00013) RY*( 4) O 3 s( 23.93%)p 2.47( 59.18%)d 0.71( 16.89%) -0.0000 0.0176 0.4092 0.2675 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0720 0.5341 0.2365 -0.0303 0.0358 0.4585 0.1803 -0.0237 0.0000 0.0000 0.0000 0.0000 -0.3423 0.0090 0.2260 -0.0198 0.0064 -0.0100 70. (0.00005) RY*( 5) O 3 s( 6.00%)p12.66( 75.88%)d 3.02( 18.12%) 71. (0.00001) RY*( 6) O 3 s( 0.00%)p 1.00( 10.46%)d 8.56( 89.54%) 72. (0.00000) RY*( 7) O 3 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 73. (0.00000) RY*( 8) O 3 s( 44.16%)p 1.17( 51.80%)d 0.09( 4.03%) 74. (0.00000) RY*( 9) O 3 s( 0.63%)p99.99( 98.72%)d 1.04( 0.66%) 75. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 97.09%)d 0.03( 2.91%) 76. (0.00000) RY*(11) O 3 s( 12.83%)p 6.79( 87.16%)d 0.00( 0.00%) 77. (0.00000) RY*(12) O 3 s( 0.02%)p99.99( 99.91%)d 3.56( 0.07%) 78. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 12.62%)d 6.92( 87.38%) 79. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 80. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 97.91%)d 0.02( 2.09%) 81. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 82. (0.00000) RY*(17) O 3 s( 2.79%)p 4.57( 12.77%)d30.24( 84.44%) 83. (0.00000) RY*(18) O 3 s( 0.07%)p 7.67( 0.54%)d99.99( 99.39%) 84. (0.00000) RY*(19) O 3 s( 1.45%)p 8.03( 11.65%)d59.93( 86.90%) 85. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 86. (0.00000) RY*(21) O 3 s( 7.60%)p 1.79( 13.61%)d10.37( 78.79%) 87. (0.00000) RY*(22) O 3 s( 2.65%)p 1.94( 5.15%)d34.75( 92.20%) 88. (0.12371) BD*( 1)Cl 1 - O 2 ( 52.45%) 0.7242*Cl 1 s( 14.76%)p 5.70( 84.17%)d 0.07( 1.06%) -0.0000 0.0000 0.3657 -0.1179 -0.0040 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6967 0.0836 -0.0030 0.0070 0.0004 -0.0000 -0.5902 -0.0308 0.0014 0.0032 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0862 -0.0134 -0.0539 -0.0110 -0.0033 0.0015 ( 47.55%) -0.6895* O 2 s( 9.97%)p 9.01( 89.80%)d 0.02( 0.23%) 0.0000 0.3104 -0.0525 -0.0249 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0479 -0.0038 0.0007 0.4779 -0.0212 0.0032 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0005 -0.0305 -0.0011 -0.0045 -0.0004 89. (0.12371) BD*( 1)Cl 1 - O 3 ( 52.45%) 0.7242*Cl 1 s( 14.76%)p 5.70( 84.17%)d 0.07( 1.06%) 0.0000 -0.0000 -0.3657 0.1179 0.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6967 0.0836 -0.0030 0.0070 0.0004 0.0000 0.5902 0.0308 -0.0014 -0.0032 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0862 -0.0134 0.0539 0.0110 0.0033 -0.0015 ( 47.55%) -0.6895* O 3 s( 9.97%)p 9.01( 89.80%)d 0.02( 0.23%) -0.0000 -0.3104 0.0525 0.0249 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0479 -0.0038 0.0007 -0.4779 0.0212 -0.0032 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0005 0.0305 0.0011 0.0045 0.0004 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 2 122.4 90.0 128.2 90.0 5.7 59.2 270.0 1.7 2. BD ( 1)Cl 1 - O 3 122.4 270.0 128.2 270.0 5.7 59.2 90.0 1.7 10. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3) O 2 -- -- 32.2 90.0 -- -- -- -- 16. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) O 3 -- -- 32.2 270.0 -- -- -- -- 88. BD*( 1)Cl 1 - O 2 122.4 90.0 128.2 90.0 5.7 59.2 270.0 1.7 89. BD*( 1)Cl 1 - O 3 122.4 270.0 128.2 270.0 5.7 59.2 90.0 1.7 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)Cl 1 - O 2 / 89. BD*( 1)Cl 1 - O 3 1.21 0.83 0.029 2. BD ( 1)Cl 1 - O 3 / 88. BD*( 1)Cl 1 - O 2 1.21 0.83 0.029 4. CR ( 2)Cl 1 / 47. RY*( 4) O 2 0.70 11.52 0.080 4. CR ( 2)Cl 1 / 69. RY*( 4) O 3 0.70 11.52 0.080 10. LP ( 1)Cl 1 / 44. RY*( 1) O 2 0.72 1.47 0.029 10. LP ( 1)Cl 1 / 66. RY*( 1) O 3 0.72 1.47 0.029 11. LP ( 2)Cl 1 / 45. RY*( 2) O 2 0.81 0.99 0.025 11. LP ( 2)Cl 1 / 67. RY*( 2) O 3 0.81 0.99 0.025 12. LP ( 1) O 2 / 22. RY*( 5)Cl 1 1.03 1.90 0.040 12. LP ( 1) O 2 / 23. RY*( 6)Cl 1 1.52 5.90 0.085 12. LP ( 1) O 2 / 29. RY*( 12)Cl 1 0.63 22.40 0.106 13. LP ( 2) O 2 / 20. RY*( 3)Cl 1 4.35 0.64 0.047 13. LP ( 2) O 2 / 21. RY*( 4)Cl 1 5.23 0.77 0.057 14. LP ( 3) O 2 / 18. RY*( 1)Cl 1 7.02 0.70 0.065 14. LP ( 3) O 2 / 19. RY*( 2)Cl 1 1.25 0.77 0.029 14. LP ( 3) O 2 / 89. BD*( 1)Cl 1 - O 3 18.32 0.37 0.074 15. LP ( 1) O 3 / 22. RY*( 5)Cl 1 1.03 1.90 0.040 15. LP ( 1) O 3 / 23. RY*( 6)Cl 1 1.52 5.90 0.085 15. LP ( 1) O 3 / 29. RY*( 12)Cl 1 0.63 22.40 0.106 16. LP ( 2) O 3 / 20. RY*( 3)Cl 1 4.35 0.64 0.047 16. LP ( 2) O 3 / 21. RY*( 4)Cl 1 5.23 0.77 0.057 17. LP ( 3) O 3 / 18. RY*( 1)Cl 1 7.02 0.70 0.065 17. LP ( 3) O 3 / 19. RY*( 2)Cl 1 1.25 0.77 0.029 17. LP ( 3) O 3 / 88. BD*( 1)Cl 1 - O 2 18.32 0.37 0.074 88. BD*( 1)Cl 1 - O 2 / 18. RY*( 1)Cl 1 2.57 0.33 0.088 88. BD*( 1)Cl 1 - O 2 / 19. RY*( 2)Cl 1 5.98 0.40 0.156 88. BD*( 1)Cl 1 - O 2 / 24. RY*( 7)Cl 1 0.80 0.83 0.093 88. BD*( 1)Cl 1 - O 2 / 25. RY*( 8)Cl 1 0.61 0.35 0.053 88. BD*( 1)Cl 1 - O 2 / 47. RY*( 4) O 2 0.92 0.90 0.103 89. BD*( 1)Cl 1 - O 3 / 18. RY*( 1)Cl 1 2.57 0.33 0.088 89. BD*( 1)Cl 1 - O 3 / 19. RY*( 2)Cl 1 5.98 0.40 0.156 89. BD*( 1)Cl 1 - O 3 / 24. RY*( 7)Cl 1 0.80 0.83 0.093 89. BD*( 1)Cl 1 - O 3 / 25. RY*( 8)Cl 1 0.61 0.35 0.053 89. BD*( 1)Cl 1 - O 3 / 69. RY*( 4) O 3 0.92 0.90 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2Cl) 1. BD ( 1)Cl 1 - O 2 1.99443 -0.53473 89(g) 2. BD ( 1)Cl 1 - O 3 1.99443 -0.53473 88(g) 3. CR ( 1)Cl 1 2.00000 -100.28548 4. CR ( 2)Cl 1 1.99974 -10.32539 47(v),69(v) 5. CR ( 3)Cl 1 1.99999 -7.10459 6. CR ( 4)Cl 1 1.99997 -7.11597 7. CR ( 5)Cl 1 1.99997 -7.11287 8. CR ( 1) O 2 1.99994 -18.78612 9. CR ( 1) O 3 1.99994 -18.78612 10. LP ( 1)Cl 1 1.99764 -0.60043 44(v),66(v) 11. LP ( 2)Cl 1 1.99731 -0.15371 45(v),67(v) 12. LP ( 1) O 2 1.99739 -0.62847 23(v),22(v),29(v) 13. LP ( 2) O 2 1.97900 -0.06970 21(v),20(v) 14. LP ( 3) O 2 1.83711 -0.07256 89(v),18(v),19(v) 15. LP ( 1) O 3 1.99739 -0.62847 23(v),22(v),29(v) 16. LP ( 2) O 3 1.97900 -0.06970 21(v),20(v) 17. LP ( 3) O 3 1.83711 -0.07256 88(v),18(v),19(v) 18. RY*( 1)Cl 1 0.05233 0.63213 19. RY*( 2)Cl 1 0.03293 0.69734 20. RY*( 3)Cl 1 0.02109 0.57422 21. RY*( 4)Cl 1 0.02089 0.69847 22. RY*( 5)Cl 1 0.00218 1.27339 23. RY*( 6)Cl 1 0.00080 5.27014 24. RY*( 7)Cl 1 0.00004 1.13023 25. RY*( 8)Cl 1 0.00001 0.65083 26. RY*( 9)Cl 1 0.00000 1.00637 27. RY*( 10)Cl 1 0.00000 2.69383 28. RY*( 11)Cl 1 0.00000 15.57080 29. RY*( 12)Cl 1 0.00000 21.76880 30. RY*( 13)Cl 1 0.00000 209.42491 31. RY*( 14)Cl 1 0.00000 4.53789 32. RY*( 15)Cl 1 0.00000 0.98211 33. RY*( 16)Cl 1 0.00000 22.43861 34. RY*( 17)Cl 1 0.00000 0.65390 35. RY*( 18)Cl 1 0.00000 2.60889 36. RY*( 19)Cl 1 0.00000 4.91491 37. RY*( 20)Cl 1 0.00000 2.54988 38. RY*( 21)Cl 1 0.00000 1.03784 39. RY*( 22)Cl 1 0.00000 3.06539 40. RY*( 23)Cl 1 0.00000 22.63827 41. RY*( 24)Cl 1 0.00000 2.68384 42. RY*( 25)Cl 1 0.00000 0.74266 43. RY*( 26)Cl 1 0.00000 2.65886 44. RY*( 1) O 2 0.00349 0.86945 45. RY*( 2) O 2 0.00135 0.83487 46. RY*( 3) O 2 0.00093 0.77490 47. RY*( 4) O 2 0.00013 1.19581 48. RY*( 5) O 2 0.00005 1.73027 49. RY*( 6) O 2 0.00001 1.89025 50. RY*( 7) O 2 0.00000 49.80752 51. RY*( 8) O 2 0.00000 1.49905 52. RY*( 9) O 2 0.00000 5.16385 53. RY*( 10) O 2 0.00000 1.37062 54. RY*( 11) O 2 0.00000 1.48134 55. RY*( 12) O 2 0.00000 4.94053 56. RY*( 13) O 2 0.00000 1.86521 57. RY*( 14) O 2 0.00000 6.72828 58. RY*( 15) O 2 0.00000 4.91238 59. RY*( 16) O 2 0.00000 6.96294 60. RY*( 17) O 2 0.00000 2.18893 61. RY*( 18) O 2 0.00000 7.13760 62. RY*( 19) O 2 0.00000 2.00947 63. RY*( 20) O 2 0.00000 7.03381 64. RY*( 21) O 2 0.00000 1.86010 65. RY*( 22) O 2 0.00000 6.56507 66. RY*( 1) O 3 0.00349 0.86945 67. RY*( 2) O 3 0.00135 0.83487 68. RY*( 3) O 3 0.00093 0.77490 69. RY*( 4) O 3 0.00013 1.19581 70. RY*( 5) O 3 0.00005 1.73027 71. RY*( 6) O 3 0.00001 1.89025 72. RY*( 7) O 3 0.00000 49.80752 73. RY*( 8) O 3 0.00000 1.49905 74. RY*( 9) O 3 0.00000 5.16385 75. RY*( 10) O 3 0.00000 1.37062 76. RY*( 11) O 3 0.00000 1.48134 77. RY*( 12) O 3 0.00000 4.94053 78. RY*( 13) O 3 0.00000 1.86521 79. RY*( 14) O 3 0.00000 6.72828 80. RY*( 15) O 3 0.00000 4.91238 81. RY*( 16) O 3 0.00000 6.96294 82. RY*( 17) O 3 0.00000 2.18893 83. RY*( 18) O 3 0.00000 7.13760 84. RY*( 19) O 3 0.00000 2.00947 85. RY*( 20) O 3 0.00000 7.03381 86. RY*( 21) O 3 0.00000 1.86010 87. RY*( 22) O 3 0.00000 6.56507 88. BD*( 1)Cl 1 - O 2 0.12371 0.29832 89(g),19(g),18(g),47(g) 24(g),25(g) 89. BD*( 1)Cl 1 - O 3 0.12371 0.29832 88(g),19(g),18(g),69(g) 24(g),25(g) ------------------------------- Total Lewis 33.61034 ( 98.8539%) Valence non-Lewis 0.24742 ( 0.7277%) Rydberg non-Lewis 0.14224 ( 0.4183%) ------------------------------- Total unit 1 34.00000 (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)\Cl1O2(1-)\BESSELMAN\14-Ma r-2023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\O2Cl(-1) chlorite\\-1,1\Cl\O,1,1.606704532\O,1,1.606704532 ,2,115.1089465\\Version=ES64L-G16RevC.01\State=1-A1\HF=-610.6086065\RM SD=1.534e-09\Dipole=-0.8797807,0.,-0.5593069\Quadrupole=0.1897941,2.77 71916,-2.9669857,0.,3.3681324,0.\PG=C02V [C2(Cl1),SGV(O2)]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:33:03 2023.