Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/344172/Gau-969382.inp" -scrdir="/scratch/webmo-1704971/344172/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 969383. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- OCl2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.72726 B2 1.72726 A1 112.46135 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.727257 3 17 0 1.596223 0.000000 -0.659916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.727257 0.000000 3 Cl 1.727257 2.871676 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] 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 8 0 0.000000 0.000000 0.777221 2 17 0 -0.000000 1.435838 -0.182876 3 17 0 -0.000000 -1.435838 -0.182876 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1164466 3.5050558 3.2357657 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 0.8588500000D+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 **** 2 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 **** 3 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 **** There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.5876260887 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= 97 RedAO= T EigKep= 4.85D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -995.570258074 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62057-101.62057 -19.26777 -9.53076 -9.53074 Alpha occ. eigenvalues -- -7.29996 -7.29996 -7.28388 -7.28388 -7.28307 Alpha occ. eigenvalues -- -7.28307 -1.10773 -0.87484 -0.77938 -0.53593 Alpha occ. eigenvalues -- -0.48926 -0.46642 -0.35865 -0.35460 -0.34492 Alpha occ. eigenvalues -- -0.30067 Alpha virt. eigenvalues -- -0.15064 -0.08189 0.01573 0.04437 0.05864 Alpha virt. eigenvalues -- 0.05939 0.08990 0.09041 0.09317 0.13156 Alpha virt. eigenvalues -- 0.17807 0.19292 0.26553 0.27142 0.34748 Alpha virt. eigenvalues -- 0.37828 0.38530 0.39580 0.40842 0.42518 Alpha virt. eigenvalues -- 0.43300 0.43330 0.45228 0.45555 0.45854 Alpha virt. eigenvalues -- 0.49265 0.49357 0.60638 0.61374 0.61939 Alpha virt. eigenvalues -- 0.97666 1.04455 1.05112 1.06042 1.14268 Alpha virt. eigenvalues -- 1.45318 1.50138 1.54050 1.55176 1.88499 Alpha virt. eigenvalues -- 1.97718 2.20441 2.21525 2.22979 2.24912 Alpha virt. eigenvalues -- 2.29191 2.29961 2.31936 2.32927 2.38992 Alpha virt. eigenvalues -- 2.39038 2.41706 2.43784 2.45251 2.49456 Alpha virt. eigenvalues -- 2.64543 2.77359 4.88848 4.89495 4.99500 Alpha virt. eigenvalues -- 6.67606 6.71069 6.73375 6.88661 7.07756 Alpha virt. eigenvalues -- 9.58873 9.66669 25.73505 25.77851 25.78166 Alpha virt. eigenvalues -- 25.80908 26.33642 26.62610 49.75268 215.55698 Alpha virt. eigenvalues -- 215.61975 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.62057-101.62057 -19.26777 -9.53076 -9.53074 1 1 O 1S 0.00000 0.00000 0.55135 0.00000 -0.00002 2 2S 0.00000 -0.00001 0.46986 0.00000 -0.00010 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00000 0.00000 0.00000 0.00006 0.00000 5 2PZ 0.00000 0.00000 -0.00146 0.00000 -0.00006 6 3S 0.00000 0.00004 0.01340 0.00000 0.00080 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00003 0.00000 0.00000 0.00046 0.00000 9 3PZ 0.00000 -0.00001 0.00030 0.00000 -0.00021 10 4S 0.00000 -0.00004 -0.01039 0.00000 -0.00045 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00002 0.00000 0.00000 0.00022 0.00000 13 4PZ 0.00000 -0.00001 0.00161 0.00000 -0.00036 14 5S 0.00000 0.00072 0.00620 0.00000 0.01424 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00027 0.00000 0.00000 0.00496 0.00000 17 5PZ 0.00000 -0.00031 -0.00078 0.00000 -0.00607 18 6D 0 0.00000 -0.00000 0.00002 0.00000 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00002 0.00000 0.00000 -0.00027 0.00000 21 6D+2 0.00000 -0.00001 -0.00025 0.00000 -0.00012 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00001 -0.00003 0.00000 0.00014 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00005 0.00000 0.00000 0.00086 0.00000 26 7D+2 0.00000 0.00002 0.00073 0.00000 0.00032 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 0.29105 0.29105 0.00000 -0.08614 -0.08614 29 2S 0.46250 0.46251 -0.00001 -0.23122 -0.23121 30 3S 0.01060 0.01059 0.00006 0.35196 0.35189 31 4S -0.00279 -0.00278 -0.00012 0.43176 0.43194 32 5S 0.00104 0.00102 -0.00024 0.04111 0.04088 33 6S -0.00068 -0.00076 0.00117 -0.01590 -0.01720 34 7S 0.00011 -0.00006 -0.00142 0.00297 -0.00098 35 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PY -0.00013 -0.00002 0.00083 -0.00269 -0.00018 37 7PZ -0.00001 0.00002 -0.00066 -0.00024 0.00038 38 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PY -0.00006 -0.00006 -0.00005 -0.00313 -0.00315 40 8PZ 0.00003 0.00004 0.00001 0.00198 0.00199 41 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PY -0.00001 -0.00001 -0.00002 0.00108 0.00107 43 9PZ 0.00001 0.00001 0.00000 -0.00068 -0.00068 44 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 10PY 0.00006 0.00006 0.00035 -0.00028 -0.00036 46 10PZ -0.00004 -0.00004 -0.00015 0.00024 0.00022 47 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 11PY -0.00009 -0.00005 -0.00118 -0.00090 -0.00023 49 11PZ 0.00004 0.00004 0.00063 0.00030 0.00027 50 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 12PY 0.00021 0.00022 -0.00043 0.00385 0.00400 52 12PZ -0.00011 -0.00011 0.00041 -0.00199 -0.00202 53 13D 0 -0.00000 -0.00000 0.00001 -0.00006 -0.00012 54 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 13D-1 -0.00001 -0.00001 0.00002 -0.00071 -0.00076 56 13D+2 -0.00001 -0.00000 0.00002 -0.00074 -0.00054 57 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 14D 0 -0.00000 0.00001 -0.00011 -0.00002 0.00027 59 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 14D-1 0.00001 0.00003 -0.00069 0.00042 0.00067 61 14D+2 0.00003 0.00000 -0.00057 0.00067 0.00020 62 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 3 Cl 1S -0.29105 0.29105 0.00000 0.08614 -0.08614 64 2S -0.46250 0.46251 -0.00001 0.23122 -0.23121 65 3S -0.01060 0.01059 0.00006 -0.35196 0.35189 66 4S 0.00279 -0.00278 -0.00012 -0.43176 0.43194 67 5S -0.00104 0.00102 -0.00024 -0.04111 0.04088 68 6S 0.00068 -0.00076 0.00117 0.01590 -0.01720 69 7S -0.00011 -0.00006 -0.00142 -0.00297 -0.00098 70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 7PY -0.00013 0.00002 -0.00083 -0.00269 0.00018 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0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00012 0.00000 0.00000 -0.00000 66 67 68 69 70 66 4S 1.10303 67 5S -0.32690 0.87761 68 6S -0.18560 0.62106 0.70596 69 7S -0.00158 0.00785 0.00758 0.01038 70 7PX 0.00000 0.00000 0.00000 0.00000 0.00193 71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 8PX 0.00000 0.00000 0.00000 0.00000 0.00035 74 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 9PX 0.00000 0.00000 0.00000 0.00000 -0.00008 77 9PY 0.00000 0.00000 0.00000 0.00000 -0.00000 78 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 10PX 0.00000 0.00000 0.00000 0.00000 -0.00165 80 10PY 0.00000 0.00000 0.00000 0.00000 -0.00000 81 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 82 11PX 0.00000 0.00000 0.00000 0.00000 -0.01006 83 11PY 0.00000 0.00000 0.00000 0.00000 -0.00000 84 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 85 12PX 0.00000 0.00000 0.00000 0.00000 -0.01591 86 12PY 0.00000 0.00000 0.00000 0.00000 -0.00000 87 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 90 13D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 91 13D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 13D-2 -0.00000 0.00000 -0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 97 14D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7PY 0.00349 72 7PZ -0.00000 0.00116 73 8PX 0.00000 -0.00000 1.40706 74 8PY 0.00018 -0.00000 0.00000 1.36248 75 8PZ -0.00000 0.00018 -0.00000 -0.00000 1.38990 76 9PX -0.00000 0.00000 0.24997 0.00000 0.00000 77 9PY -0.00004 0.00000 0.00000 0.24100 -0.00000 78 9PZ 0.00000 -0.00004 -0.00000 -0.00000 0.24650 79 10PX -0.00000 0.00000 -0.02855 0.00000 0.00000 80 10PY -0.00084 0.00000 -0.00000 0.00461 0.00000 81 10PZ 0.00000 -0.00087 0.00000 0.00000 -0.01577 82 11PX -0.00000 0.00000 -0.07618 -0.00000 0.00000 83 11PY -0.00547 0.00000 -0.00000 -0.04434 0.00000 84 11PZ 0.00000 -0.00541 0.00000 0.00000 -0.06374 85 12PX -0.00000 0.00000 -0.01240 -0.00000 0.00000 86 12PY -0.01012 0.00000 -0.00000 -0.00577 0.00000 87 12PZ 0.00000 -0.00948 0.00000 0.00000 -0.00977 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 9PX 0.16464 77 9PY 0.00000 0.15798 78 9PZ -0.00000 -0.00000 0.16206 79 10PX 0.00300 0.00000 -0.00000 0.15758 80 10PY 0.00000 0.00001 -0.00000 0.00000 0.09503 81 10PZ 0.00000 -0.00000 0.00185 -0.00000 -0.00000 82 11PX 0.01328 0.00000 -0.00000 0.24180 0.00000 83 11PY 0.00000 0.00764 -0.00000 0.00000 0.13750 84 11PZ -0.00000 -0.00000 0.01107 -0.00000 -0.00000 85 12PX 0.00263 0.00000 -0.00000 0.05454 0.00000 86 12PY 0.00000 0.00121 -0.00000 0.00000 0.02508 87 12PZ -0.00000 -0.00000 0.00207 -0.00000 -0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 10PZ 0.13346 82 11PX -0.00000 0.69054 83 11PY -0.00000 0.00000 0.38157 84 11PZ 0.20106 -0.00000 -0.00000 0.56851 85 12PX -0.00000 0.27363 0.00000 -0.00000 0.27475 86 12PY -0.00000 0.00000 0.12362 -0.00000 0.00000 87 12PZ 0.04278 -0.00000 -0.00000 0.21351 -0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 12PY 0.10706 87 12PZ -0.00000 0.20520 88 13D 0 0.00000 0.00000 0.00024 89 13D+1 0.00000 0.00000 -0.00000 0.00025 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00118 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 93 14D 0 0.00000 0.00000 0.00025 0.00000 0.00000 94 14D+1 0.00000 0.00000 -0.00000 0.00027 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00075 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 13D+2 0.00075 92 13D-2 0.00000 0.00051 93 14D 0 -0.00000 0.00000 0.00124 94 14D+1 0.00000 0.00000 -0.00000 0.00139 95 14D-1 0.00000 -0.00000 0.00000 0.00000 0.00238 96 14D+2 0.00054 0.00000 -0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00057 0.00000 0.00000 -0.00000 96 97 96 14D+2 0.00207 97 14D-2 0.00000 0.00300 Gross orbital populations: 1 1 1 O 1S 1.08429 2 2S 0.90891 3 2PX 0.43145 4 2PY 0.21359 5 2PZ 0.27072 6 3S 1.06931 7 3PX 0.84051 8 3PY 0.48491 9 3PZ 0.57363 10 4S 0.90828 11 4PX 0.64220 12 4PY 0.40609 13 4PZ 0.48091 14 5S -0.15434 15 5PX -0.00148 16 5PY -0.08862 17 5PZ -0.03413 18 6D 0 0.00018 19 6D+1 0.00014 20 6D-1 0.00062 21 6D+2 0.00023 22 6D-2 0.00012 23 7D 0 0.00822 24 7D+1 0.00420 25 7D-1 0.02001 26 7D+2 0.00790 27 7D-2 0.00710 28 2 Cl 1S 0.77740 29 2S 1.18752 30 3S 0.89423 31 4S 1.08955 32 5S 1.05370 33 6S 1.00513 34 7S 0.03200 35 7PX -0.02082 36 7PY -0.00246 37 7PZ -0.00870 38 8PX 1.54097 39 8PY 1.55423 40 8PZ 1.54609 41 9PX 0.43329 42 9PY 0.40868 43 9PZ 0.42378 44 10PX 0.42295 45 10PY 0.28058 46 10PZ 0.36835 47 11PX 1.10973 48 11PY 0.68941 49 11PZ 0.94702 50 12PX 0.52446 51 12PY 0.21834 52 12PZ 0.40958 53 13D 0 0.00080 54 13D+1 0.00082 55 13D-1 0.00369 56 13D+2 0.00235 57 13D-2 0.00174 58 14D 0 0.00763 59 14D+1 0.00785 60 14D-1 0.01829 61 14D+2 0.01247 62 14D-2 0.01689 63 3 Cl 1S 0.77740 64 2S 1.18752 65 3S 0.89423 66 4S 1.08955 67 5S 1.05370 68 6S 1.00513 69 7S 0.03200 70 7PX -0.02082 71 7PY -0.00246 72 7PZ -0.00870 73 8PX 1.54097 74 8PY 1.55423 75 8PZ 1.54609 76 9PX 0.43329 77 9PY 0.40868 78 9PZ 0.42378 79 10PX 0.42295 80 10PY 0.28058 81 10PZ 0.36835 82 11PX 1.10973 83 11PY 0.68941 84 11PZ 0.94702 85 12PX 0.52446 86 12PY 0.21834 87 12PZ 0.40958 88 13D 0 0.00080 89 13D+1 0.00082 90 13D-1 0.00369 91 13D+2 0.00235 92 13D-2 0.00174 93 14D 0 0.00763 94 14D+1 0.00785 95 14D-1 0.01829 96 14D+2 0.01247 97 14D-2 0.01689 Condensed to atoms (all electrons): 1 2 3 1 O 8.130302 -0.022681 -0.022681 2 Cl -0.022681 17.007814 -0.027603 3 Cl -0.022681 -0.027603 17.007814 Mulliken charges: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 Electronic spatial extent (au): = 337.6403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6567 Tot= 0.6567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3026 YY= -26.9841 ZZ= -30.4948 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7087 YY= 2.6097 ZZ= -0.9010 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2444 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7084 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6497 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5581 YYYY= -308.0065 ZZZZ= -56.6013 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -65.1157 XXZZ= -15.5907 YYZZ= -62.0693 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.365876260887D+02 E-N=-2.638413036235D+03 KE= 9.931775727996D+02 Symmetry A1 KE= 4.800598284009D+02 Symmetry A2 KE= 4.610550851137D+01 Symmetry B1 KE= 5.095043933032D+01 Symmetry B2 KE= 4.160617965570D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.620566 137.006337 2 (A1)--O -101.620566 137.006400 3 (A1)--O -19.267774 29.135596 4 (B2)--O -9.530757 21.502869 5 (A1)--O -9.530741 21.502981 6 (B2)--O -7.299962 20.531109 7 (A1)--O -7.299962 20.531274 8 (A1)--O -7.283877 20.557633 9 (B2)--O -7.283877 20.557599 10 (B1)--O -7.283072 20.559001 11 (A2)--O -7.283072 20.559072 12 (A1)--O -1.107725 2.784352 13 (B2)--O -0.874839 3.232153 14 (A1)--O -0.779379 3.586476 15 (B2)--O -0.535930 2.589238 16 (A1)--O -0.489259 2.327160 17 (B1)--O -0.466420 2.163570 18 (A2)--O -0.358648 2.493682 19 (A1)--O -0.354595 2.598044 20 (B2)--O -0.344919 2.611593 21 (B1)--O -0.300668 2.752649 22 (A1)--V -0.150641 2.894896 23 (B2)--V -0.081887 3.008736 24 (A1)--V 0.015726 0.430560 25 (B2)--V 0.044373 0.487759 26 (A1)--V 0.058641 0.351645 27 (B1)--V 0.059390 0.347034 28 (A2)--V 0.089896 0.334421 29 (B2)--V 0.090410 0.463792 30 (A1)--V 0.093174 0.580024 31 (B2)--V 0.131563 0.419015 32 (A1)--V 0.178071 0.617202 33 (B1)--V 0.192918 0.686638 34 (B2)--V 0.265531 0.703450 35 (A1)--V 0.271424 0.808023 36 (A1)--V 0.347477 1.602730 37 (B2)--V 0.378278 1.502761 38 (B1)--V 0.385304 1.586923 39 (A2)--V 0.395795 1.600429 40 (A1)--V 0.408416 1.595934 41 (B1)--V 0.425182 1.573686 42 (A2)--V 0.433000 1.605266 43 (B2)--V 0.433302 1.715414 44 (A1)--V 0.452279 1.893384 45 (B2)--V 0.455547 1.649095 46 (A1)--V 0.458541 1.757555 47 (B1)--V 0.492652 1.833007 48 (A2)--V 0.493574 1.750897 49 (B2)--V 0.606381 2.224869 50 (A1)--V 0.613738 2.385989 51 (B2)--V 0.619391 2.093598 52 (A1)--V 0.976661 3.541233 53 (B2)--V 1.044547 3.776782 54 (B1)--V 1.051123 2.674325 55 (A1)--V 1.060420 2.945493 56 (B2)--V 1.142682 2.750452 57 (A1)--V 1.453180 3.863853 58 (B1)--V 1.501376 2.751772 59 (A2)--V 1.540503 2.894561 60 (A1)--V 1.551755 3.180065 61 (A1)--V 1.884995 5.448436 62 (B2)--V 1.977176 5.472511 63 (B1)--V 2.204407 8.020263 64 (B2)--V 2.215248 8.374940 65 (A2)--V 2.229788 8.141389 66 (A1)--V 2.249123 7.487158 67 (A1)--V 2.291912 5.929474 68 (B1)--V 2.299610 5.826535 69 (B2)--V 2.319364 5.553167 70 (A2)--V 2.329269 5.741074 71 (A2)--V 2.389922 5.462654 72 (A1)--V 2.390385 5.688520 73 (B1)--V 2.417057 5.548055 74 (A1)--V 2.437840 6.190512 75 (B2)--V 2.452509 6.031681 76 (B2)--V 2.494557 5.788969 77 (B2)--V 2.645433 6.528504 78 (A1)--V 2.773591 7.128050 79 (B1)--V 4.888475 11.734333 80 (A1)--V 4.894946 11.796668 81 (B2)--V 4.994999 11.914539 82 (B1)--V 6.676063 10.201850 83 (A2)--V 6.710692 10.245759 84 (A1)--V 6.733749 10.279615 85 (A1)--V 6.886612 10.457722 86 (B2)--V 7.077559 10.824419 87 (A1)--V 9.588729 37.154966 88 (B2)--V 9.666690 37.038736 89 (B1)--V 25.735052 43.925487 90 (B2)--V 25.778506 44.018187 91 (A2)--V 25.781658 44.027104 92 (A1)--V 25.809076 44.099114 93 (B2)--V 26.336419 45.366557 94 (A1)--V 26.626095 46.036236 95 (A1)--V 49.752685 123.719282 96 (A1)--V 215.556981 552.966268 97 (B2)--V 215.619746 553.034717 Total kinetic energy from orbitals= 9.931775727996D+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: OCl2 Storage needed: 28825 in NPA, 37971 in NBO (********** available) GSVD: LWork= -1241 too small for GESVD, short by 21902 words or 21902 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99995 -19.17176 2 O 1 S Val( 2S) 1.86309 -1.01713 3 O 1 S Ryd( 3S) 0.00815 0.63149 4 O 1 S Ryd( 4S) 0.00015 1.86726 5 O 1 S Ryd( 5S) 0.00000 49.42958 6 O 1 px Val( 2p) 1.98277 -0.39626 7 O 1 px Ryd( 3p) 0.00256 0.21962 8 O 1 px Ryd( 4p) 0.00014 1.08130 9 O 1 px Ryd( 5p) 0.00001 4.72846 10 O 1 py Val( 2p) 1.20614 -0.40130 11 O 1 py Ryd( 3p) 0.00377 0.35529 12 O 1 py Ryd( 4p) 0.00030 1.29272 13 O 1 py Ryd( 5p) 0.00001 4.72714 14 O 1 pz Val( 2p) 1.43261 -0.39473 15 O 1 pz Ryd( 3p) 0.00053 0.27715 16 O 1 pz Ryd( 4p) 0.00056 1.08126 17 O 1 pz Ryd( 5p) 0.00006 4.72960 18 O 1 dxy Ryd( 3d) 0.00071 1.53474 19 O 1 dxy Ryd( 4d) 0.00001 6.68135 20 O 1 dxz Ryd( 3d) 0.00241 1.49087 21 O 1 dxz Ryd( 4d) 0.00000 6.65159 22 O 1 dyz Ryd( 3d) 0.00428 2.08405 23 O 1 dyz Ryd( 4d) 0.00001 6.93617 24 O 1 dx2y2 Ryd( 3d) 0.00265 1.76918 25 O 1 dx2y2 Ryd( 4d) 0.00003 6.77744 26 O 1 dz2 Ryd( 3d) 0.00279 1.55267 27 O 1 dz2 Ryd( 4d) 0.00000 6.68928 28 Cl 2 S Cor( 1S) 2.00000 -100.56148 29 Cl 2 S Cor( 2S) 1.99989 -10.45490 30 Cl 2 S Val( 3S) 1.92446 -0.93171 31 Cl 2 S Ryd( 4S) 0.00198 0.37454 32 Cl 2 S Ryd( 5S) 0.00041 1.10211 33 Cl 2 S Ryd( 6S) 0.00000 15.37388 34 Cl 2 S Ryd( 7S) 0.00000 209.38922 35 Cl 2 px Cor( 2p) 2.00000 -7.28136 36 Cl 2 px Val( 3p) 1.99806 -0.36137 37 Cl 2 px Ryd( 4p) 0.00097 0.34048 38 Cl 2 px Ryd( 5p) 0.00017 0.74676 39 Cl 2 px Ryd( 6p) 0.00001 4.34689 40 Cl 2 px Ryd( 7p) 0.00000 23.07008 41 Cl 2 py Cor( 2p) 1.99997 -7.29268 42 Cl 2 py Val( 3p) 1.13822 -0.32090 43 Cl 2 py Ryd( 4p) 0.00328 0.37434 44 Cl 2 py Ryd( 5p) 0.00025 0.77951 45 Cl 2 py Ryd( 6p) 0.00003 4.94246 46 Cl 2 py Ryd( 7p) 0.00000 22.94376 47 Cl 2 pz Cor( 2p) 1.99999 -7.28580 48 Cl 2 pz Val( 3p) 1.65546 -0.34307 49 Cl 2 pz Ryd( 4p) 0.00150 0.36412 50 Cl 2 pz Ryd( 5p) 0.00019 0.72413 51 Cl 2 pz Ryd( 6p) 0.00002 4.59591 52 Cl 2 pz Ryd( 7p) 0.00000 23.01231 53 Cl 2 dxy Ryd( 3d) 0.00438 0.54048 54 Cl 2 dxy Ryd( 4d) 0.00001 2.32193 55 Cl 2 dxz Ryd( 3d) 0.00209 0.50556 56 Cl 2 dxz Ryd( 4d) 0.00001 2.29011 57 Cl 2 dyz Ryd( 3d) 0.00583 0.78954 58 Cl 2 dyz Ryd( 4d) 0.00005 2.43450 59 Cl 2 dx2y2 Ryd( 3d) 0.00410 0.66643 60 Cl 2 dx2y2 Ryd( 4d) 0.00005 2.38935 61 Cl 2 dz2 Ryd( 3d) 0.00175 0.56242 62 Cl 2 dz2 Ryd( 4d) 0.00003 2.33889 63 Cl 3 S Cor( 1S) 2.00000 -100.56148 64 Cl 3 S Cor( 2S) 1.99989 -10.45490 65 Cl 3 S Val( 3S) 1.92446 -0.93171 66 Cl 3 S Ryd( 4S) 0.00198 0.37454 67 Cl 3 S Ryd( 5S) 0.00041 1.10211 68 Cl 3 S Ryd( 6S) 0.00000 15.37388 69 Cl 3 S Ryd( 7S) 0.00000 209.38922 70 Cl 3 px Cor( 2p) 2.00000 -7.28136 71 Cl 3 px Val( 3p) 1.99806 -0.36137 72 Cl 3 px Ryd( 4p) 0.00097 0.34048 73 Cl 3 px Ryd( 5p) 0.00017 0.74676 74 Cl 3 px Ryd( 6p) 0.00001 4.34689 75 Cl 3 px Ryd( 7p) 0.00000 23.07008 76 Cl 3 py Cor( 2p) 1.99997 -7.29268 77 Cl 3 py Val( 3p) 1.13822 -0.32090 78 Cl 3 py Ryd( 4p) 0.00328 0.37434 79 Cl 3 py Ryd( 5p) 0.00025 0.77951 80 Cl 3 py Ryd( 6p) 0.00003 4.94246 81 Cl 3 py Ryd( 7p) 0.00000 22.94376 82 Cl 3 pz Cor( 2p) 1.99999 -7.28580 83 Cl 3 pz Val( 3p) 1.65546 -0.34307 84 Cl 3 pz Ryd( 4p) 0.00150 0.36412 85 Cl 3 pz Ryd( 5p) 0.00019 0.72413 86 Cl 3 pz Ryd( 6p) 0.00002 4.59591 87 Cl 3 pz Ryd( 7p) 0.00000 23.01231 88 Cl 3 dxy Ryd( 3d) 0.00438 0.54048 89 Cl 3 dxy Ryd( 4d) 0.00001 2.32193 90 Cl 3 dxz Ryd( 3d) 0.00209 0.50556 91 Cl 3 dxz Ryd( 4d) 0.00001 2.29011 92 Cl 3 dyz Ryd( 3d) 0.00583 0.78954 93 Cl 3 dyz Ryd( 4d) 0.00005 2.43450 94 Cl 3 dx2y2 Ryd( 3d) 0.00410 0.66643 95 Cl 3 dx2y2 Ryd( 4d) 0.00005 2.38935 96 Cl 3 dz2 Ryd( 3d) 0.00175 0.56242 97 Cl 3 dz2 Ryd( 4d) 0.00003 2.33889 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.51370 1.99995 6.48461 0.02914 8.51370 Cl 2 0.25685 9.99984 6.71619 0.02712 16.74315 Cl 3 0.25685 9.99984 6.71619 0.02712 16.74315 ======================================================================= * Total * -0.00000 21.99964 19.91699 0.08337 42.00000 Natural Population -------------------------------------------------------- Core 21.99964 ( 99.9983% of 22) Valence 19.91699 ( 99.5850% of 20) Natural Minimal Basis 41.91663 ( 99.8015% of 42) Natural Rydberg Basis 0.08337 ( 0.1985% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.86)2p( 4.62)3S( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 1.92)3p( 4.79)3d( 0.02)4p( 0.01) Cl 3 [core]3S( 1.92)3p( 4.79)3d( 0.02)4p( 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 41.89444 0.10556 11 2 0 8 0 0 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 21.99963 ( 99.998% of 22) Valence Lewis 19.89481 ( 99.474% of 20) ================== ============================ Total Lewis 41.89444 ( 99.749% of 42) ----------------------------------------------------- Valence non-Lewis 0.07195 ( 0.171% of 42) Rydberg non-Lewis 0.03361 ( 0.080% of 42) ================== ============================ Total non-Lewis 0.10556 ( 0.251% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99557) BD ( 1) O 1 -Cl 2 ( 62.56%) 0.7910* O 1 s( 9.84%)p 9.14( 89.87%)d 0.03( 0.29%) -0.0000 0.3099 -0.0486 0.0020 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0388 -0.0048 -0.0001 -0.6326 0.0008 -0.0133 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0408 -0.0013 -0.0255 0.0030 0.0233 -0.0007 ( 37.44%) 0.6119*Cl 2 s( 5.91%)p15.75( 93.03%)d 0.18( 1.06%) 0.0000 0.0000 0.2404 -0.0317 0.0166 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.8195 -0.0586 0.0020 -0.0025 -0.0002 0.0000 0.5039 0.0383 0.0021 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0731 -0.0065 -0.0703 -0.0022 -0.0159 -0.0004 2. (1.99557) BD ( 1) O 1 -Cl 3 ( 62.56%) 0.7910* O 1 s( 9.84%)p 9.14( 89.87%)d 0.03( 0.29%) 0.0000 -0.3099 0.0486 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0388 -0.0048 -0.0001 0.6326 -0.0008 0.0133 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0408 -0.0013 0.0255 -0.0030 -0.0233 0.0007 ( 37.44%) 0.6119*Cl 3 s( 5.91%)p15.75( 93.03%)d 0.18( 1.06%) -0.0000 -0.0000 -0.2404 0.0317 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.8195 -0.0586 0.0020 -0.0025 -0.0002 -0.0000 -0.5039 -0.0383 -0.0021 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0731 -0.0065 0.0703 0.0022 0.0159 0.0004 3. (1.99995) CR ( 1) O 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 4. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -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. (1.99989) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) -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 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 6. (2.00000) CR ( 3)Cl 2 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 2 s( 0.00%)p 1.00(100.00%) 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 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 8. (1.99999) CR ( 5)Cl 2 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 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 9. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 10. (1.99989) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -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 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 11. (2.00000) CR ( 3)Cl 3 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 12. (1.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) -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 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 13. (1.99999) CR ( 5)Cl 3 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 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 14. (1.99665) LP ( 1) O 1 s( 80.72%)p 0.24( 19.23%)d 0.00( 0.04%) 0.0000 0.8982 0.0209 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4383 0.0131 0.0014 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0139 0.0013 -0.0156 0.0007 15. (1.98665) LP ( 2) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0278 -0.0083 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99947) LP ( 1)Cl 2 s( 86.58%)p 0.15( 13.42%)d 0.00( 0.00%) -0.0000 0.0000 0.9305 0.0037 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0489 0.0088 0.0012 0.0006 0.0002 -0.0000 -0.3629 -0.0019 0.0003 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0001 -0.0025 0.0010 -0.0025 0.0003 17. (1.99856) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0146 0.0002 -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 -0.0060 0.0014 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.96215) LP ( 3)Cl 2 s( 7.58%)p12.19( 92.40%)d 0.00( 0.03%) -0.0000 -0.0002 0.2753 -0.0016 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.5604 -0.0068 -0.0000 -0.0009 -0.0002 -0.0001 0.7809 -0.0093 -0.0007 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0004 0.0090 -0.0017 0.0127 -0.0018 19. (1.99947) LP ( 1)Cl 3 s( 86.58%)p 0.15( 13.42%)d 0.00( 0.00%) -0.0000 0.0000 0.9305 0.0037 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0489 -0.0088 -0.0012 -0.0006 -0.0002 -0.0000 -0.3629 -0.0019 0.0003 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0001 -0.0025 0.0010 -0.0025 0.0003 20. (1.99856) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0146 0.0002 -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 0.0060 -0.0014 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.96215) LP ( 3)Cl 3 s( 7.58%)p12.19( 92.40%)d 0.00( 0.03%) -0.0000 -0.0002 0.2753 -0.0016 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5604 0.0068 0.0000 0.0009 0.0002 -0.0001 0.7809 -0.0093 -0.0007 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0004 0.0090 -0.0017 0.0127 -0.0018 22. (0.00325) RY*( 1) O 1 s( 54.37%)p 0.04( 1.95%)d 0.80( 43.68%) 0.0000 0.0195 0.7180 0.1669 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0464 0.1290 -0.0232 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4734 0.0093 0.4602 0.0272 23. (0.00124) RY*( 2) O 1 s( 0.00%)p 1.00( 83.63%)d 0.20( 16.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9118 0.0121 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4028 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00085) RY*( 3) O 1 s( 0.00%)p 1.00( 46.75%)d 1.14( 53.25%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0772 0.5980 0.3177 -0.0550 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7246 0.0858 -0.0000 0.0000 -0.0000 -0.0000 25. (0.00072) RY*( 4) O 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 0.9958 0.0914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00028) RY*( 5) O 1 s( 15.98%)p 4.43( 70.80%)d 0.83( 13.22%) 0.0000 0.0190 -0.1624 0.3645 0.0154 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0042 -0.6524 0.5101 0.1489 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3591 0.0285 -0.0468 0.0159 27. (0.00023) RY*( 6) O 1 s( 0.00%)p 1.00( 82.92%)d 0.21( 17.08%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0532 0.8843 0.2102 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4035 -0.0897 -0.0000 0.0000 0.0000 -0.0000 28. (0.00004) RY*( 7) O 1 s( 9.76%)p 7.20( 70.29%)d 2.04( 19.95%) 29. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 71.64%)d 0.40( 28.36%) 30. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 31. (0.00000) RY*(10) O 1 s( 72.18%)p 0.35( 25.15%)d 0.04( 2.67%) 32. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*(12) O 1 s( 0.86%)p99.99( 99.12%)d 0.02( 0.01%) 34. (0.00000) RY*(13) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 35. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 16.44%)d 5.08( 83.56%) 37. (0.00000) RY*(16) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 38. (0.00000) RY*(17) O 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 39. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 40. (0.00000) RY*(19) O 1 s( 39.39%)p 0.12( 4.85%)d 1.42( 55.75%) 41. (0.00000) RY*(20) O 1 s( 0.01%)p 1.00( 0.71%)d99.99( 99.28%) 42. (0.00000) RY*(21) O 1 s( 7.04%)p 3.95( 27.77%)d 9.27( 65.20%) 43. (0.00000) RY*(22) O 1 s( 0.03%)p 0.44( 0.02%)d99.99( 99.95%) 44. (0.00686) RY*( 1)Cl 2 s( 0.00%)p 1.00( 7.74%)d11.92( 92.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0015 -0.2739 -0.0462 0.0142 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7896 -0.0329 -0.5454 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.00460) RY*( 2)Cl 2 s( 18.11%)p 1.22( 22.05%)d 3.30( 59.84%) -0.0000 0.0000 -0.0003 0.4102 0.1131 0.0098 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.3208 -0.2189 -0.0289 -0.0019 0.0000 -0.0021 0.1814 0.1851 -0.0397 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.5369 0.0187 0.1787 0.0122 0.5265 0.0211 46. (0.00127) RY*( 3)Cl 2 s( 35.11%)p 0.59( 20.86%)d 1.25( 44.03%) 0.0000 -0.0000 -0.0152 0.4918 0.3297 -0.0190 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0654 -0.3908 -0.0394 0.0523 -0.0200 -0.0000 -0.0331 0.1816 -0.1038 0.0431 0.0110 -0.0000 -0.0000 -0.0000 -0.0000 -0.1039 -0.0945 -0.6301 0.0457 -0.1421 0.0366 47. (0.00036) RY*( 4)Cl 2 s( 21.28%)p 2.38( 50.68%)d 1.32( 28.04%) 0.0000 0.0000 0.0054 0.3653 -0.2811 -0.0172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0336 0.6332 0.2323 -0.1431 0.0292 0.0000 0.0366 -0.0627 -0.0884 0.1229 -0.0355 0.0000 0.0000 0.0000 0.0000 0.1551 0.1190 -0.2391 0.2945 -0.2396 0.2022 48. (0.00028) RY*( 5)Cl 2 s( 0.00%)p 1.00( 66.69%)d 0.50( 33.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.3130 0.7383 0.1531 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3606 0.0140 -0.4170 0.1704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00012) RY*( 6)Cl 2 s( 21.04%)p 0.56( 11.74%)d 3.20( 67.22%) -0.0000 0.0000 0.0178 0.3974 0.2274 -0.0193 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0701 0.0541 -0.1164 0.0453 -0.0205 0.0000 0.0419 0.1368 -0.2692 -0.0216 0.0138 0.0000 0.0000 0.0000 0.0000 0.6912 -0.1084 0.3167 -0.1183 0.2180 -0.1447 50. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 51. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 52. (0.00000) RY*( 9)Cl 2 s( 99.92%)p 0.00( 0.01%)d 0.00( 0.07%) 53. (0.00000) RY*(10)Cl 2 s( 5.95%)p14.36( 85.43%)d 1.45( 8.62%) 54. (0.00000) RY*(11)Cl 2 s( 0.50%)p99.99( 99.05%)d 0.89( 0.45%) 55. (0.00000) RY*(12)Cl 2 s( 0.05%)p99.99( 99.92%)d 0.75( 0.03%) 56. (0.00000) RY*(13)Cl 2 s( 6.48%)p14.32( 92.85%)d 0.10( 0.67%) 57. (0.00000) RY*(14)Cl 2 s( 2.88%)p29.40( 84.64%)d 4.33( 12.48%) 58. (0.00000) RY*(15)Cl 2 s( 0.31%)p99.99( 98.45%)d 3.91( 1.23%) 59. (0.00000) RY*(16)Cl 2 s( 0.03%)p99.99( 99.94%)d 1.31( 0.04%) 60. (0.00000) RY*(17)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 61. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 62. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 33.18%)d 2.01( 66.82%) 63. (0.00000) RY*(20)Cl 2 s( 0.00%)p 1.00( 2.04%)d47.97( 97.96%) 64. (0.00000) RY*(21)Cl 2 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 65. (0.00000) RY*(22)Cl 2 s( 0.71%)p 2.95( 2.09%)d99.99( 97.20%) 66. (0.00000) RY*(23)Cl 2 s( 73.46%)p 0.27( 20.01%)d 0.09( 6.53%) 67. (0.00000) RY*(24)Cl 2 s( 1.83%)p 2.51( 4.59%)d51.17( 93.58%) 68. (0.00000) RY*(25)Cl 2 s( 12.26%)p 0.32( 3.97%)d 6.84( 83.78%) 69. (0.00000) RY*(26)Cl 2 s( 0.02%)p99.99( 4.87%)d99.99( 95.12%) 70. (0.00686) RY*( 1)Cl 3 s( 0.00%)p 1.00( 7.74%)d11.92( 92.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.2739 0.0462 -0.0142 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7896 -0.0329 0.5454 -0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00460) RY*( 2)Cl 3 s( 18.11%)p 1.22( 22.05%)d 3.30( 59.84%) -0.0000 0.0000 -0.0003 0.4102 0.1131 0.0098 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.3208 0.2189 0.0289 0.0019 -0.0000 -0.0021 0.1814 0.1851 -0.0397 -0.0083 0.0000 0.0000 0.0000 0.0000 0.5369 -0.0187 0.1787 0.0122 0.5265 0.0211 72. (0.00127) RY*( 3)Cl 3 s( 35.11%)p 0.59( 20.86%)d 1.25( 44.03%) 0.0000 0.0000 -0.0152 0.4918 0.3297 -0.0190 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0654 0.3908 0.0394 -0.0523 0.0200 0.0000 -0.0331 0.1816 -0.1038 0.0431 0.0110 -0.0000 -0.0000 -0.0000 -0.0000 0.1039 0.0945 -0.6301 0.0457 -0.1421 0.0366 73. (0.00036) RY*( 4)Cl 3 s( 21.28%)p 2.38( 50.68%)d 1.32( 28.04%) -0.0000 -0.0000 0.0054 0.3653 -0.2811 -0.0172 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0336 -0.6332 -0.2323 0.1431 -0.0292 -0.0000 0.0366 -0.0627 -0.0884 0.1229 -0.0355 -0.0000 -0.0000 -0.0000 -0.0000 -0.1551 -0.1190 -0.2391 0.2945 -0.2396 0.2022 74. (0.00028) RY*( 5)Cl 3 s( 0.00%)p 1.00( 66.69%)d 0.50( 33.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.3130 0.7383 0.1531 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3606 -0.0140 -0.4170 0.1704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00012) RY*( 6)Cl 3 s( 21.04%)p 0.56( 11.74%)d 3.20( 67.22%) -0.0000 -0.0000 0.0178 0.3974 0.2274 -0.0193 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0701 -0.0541 0.1164 -0.0453 0.0205 -0.0000 0.0419 0.1368 -0.2692 -0.0216 0.0138 -0.0000 -0.0000 -0.0000 -0.0000 -0.6912 0.1084 0.3167 -0.1183 0.2180 -0.1447 76. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 77. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 78. (0.00000) RY*( 9)Cl 3 s( 99.92%)p 0.00( 0.01%)d 0.00( 0.07%) 79. (0.00000) RY*(10)Cl 3 s( 5.95%)p14.36( 85.43%)d 1.45( 8.62%) 80. (0.00000) RY*(11)Cl 3 s( 0.50%)p99.99( 99.05%)d 0.89( 0.45%) 81. (0.00000) RY*(12)Cl 3 s( 0.05%)p99.99( 99.92%)d 0.75( 0.03%) 82. (0.00000) RY*(13)Cl 3 s( 6.48%)p14.32( 92.85%)d 0.10( 0.67%) 83. (0.00000) RY*(14)Cl 3 s( 2.88%)p29.40( 84.64%)d 4.33( 12.48%) 84. (0.00000) RY*(15)Cl 3 s( 0.31%)p99.99( 98.45%)d 3.91( 1.23%) 85. (0.00000) RY*(16)Cl 3 s( 0.03%)p99.99( 99.94%)d 1.31( 0.04%) 86. (0.00000) RY*(17)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 87. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 88. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 33.18%)d 2.01( 66.82%) 89. (0.00000) RY*(20)Cl 3 s( 0.00%)p 1.00( 2.04%)d47.97( 97.96%) 90. (0.00000) RY*(21)Cl 3 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 91. (0.00000) RY*(22)Cl 3 s( 0.71%)p 2.95( 2.09%)d99.99( 97.20%) 92. (0.00000) RY*(23)Cl 3 s( 73.46%)p 0.27( 20.01%)d 0.09( 6.53%) 93. (0.00000) RY*(24)Cl 3 s( 1.83%)p 2.51( 4.59%)d51.17( 93.58%) 94. (0.00000) RY*(25)Cl 3 s( 12.26%)p 0.32( 3.97%)d 6.84( 83.78%) 95. (0.00000) RY*(26)Cl 3 s( 0.02%)p99.99( 4.87%)d99.99( 95.12%) 96. (0.03598) BD*( 1) O 1 -Cl 2 ( 37.44%) 0.6119* O 1 s( 9.84%)p 9.14( 89.87%)d 0.03( 0.29%) 0.0000 -0.3099 0.0486 -0.0020 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7048 0.0388 0.0048 0.0001 0.6326 -0.0008 0.0133 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0408 0.0013 0.0255 -0.0030 -0.0233 0.0007 ( 62.56%) -0.7910*Cl 2 s( 5.91%)p15.75( 93.03%)d 0.18( 1.06%) -0.0000 -0.0000 -0.2404 0.0317 -0.0166 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8195 0.0586 -0.0020 0.0025 0.0002 -0.0000 -0.5039 -0.0383 -0.0021 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0731 0.0065 0.0703 0.0022 0.0159 0.0004 97. (0.03598) BD*( 1) O 1 -Cl 3 ( 37.44%) 0.6119* O 1 s( 9.84%)p 9.14( 89.87%)d 0.03( 0.29%) -0.0000 0.3099 -0.0486 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7048 0.0388 0.0048 0.0001 -0.6326 0.0008 -0.0133 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0408 0.0013 -0.0255 0.0030 0.0233 -0.0007 ( 62.56%) -0.7910*Cl 3 s( 5.91%)p15.75( 93.03%)d 0.18( 1.06%) 0.0000 0.0000 0.2404 -0.0317 0.0166 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8195 0.0586 -0.0020 0.0025 0.0002 0.0000 0.5039 0.0383 0.0021 0.0006 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0731 0.0065 -0.0703 -0.0022 -0.0159 -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) O 1 -Cl 2 123.8 90.0 134.2 90.0 10.4 58.2 270.0 2.0 2. BD ( 1) O 1 -Cl 3 123.8 270.0 134.2 270.0 10.4 58.2 90.0 2.0 15. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 35.7 90.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 35.7 270.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 -Cl 2 / 71. RY*( 2)Cl 3 1.72 1.26 0.041 2. BD ( 1) O 1 -Cl 3 / 45. RY*( 2)Cl 2 1.72 1.26 0.041 14. LP ( 1) O 1 / 45. RY*( 2)Cl 2 0.75 1.43 0.029 14. LP ( 1) O 1 / 71. RY*( 2)Cl 3 0.75 1.43 0.029 15. LP ( 2) O 1 / 44. RY*( 1)Cl 2 4.29 0.92 0.056 15. LP ( 2) O 1 / 70. RY*( 1)Cl 3 4.29 0.92 0.056 16. LP ( 1)Cl 2 / 97. BD*( 1) O 1 -Cl 3 0.53 0.81 0.019 18. LP ( 3)Cl 2 / 22. RY*( 1) O 1 0.76 1.32 0.029 18. LP ( 3)Cl 2 / 97. BD*( 1) O 1 -Cl 3 6.34 0.35 0.042 19. LP ( 1)Cl 3 / 96. BD*( 1) O 1 -Cl 2 0.53 0.81 0.019 21. LP ( 3)Cl 3 / 22. RY*( 1) O 1 0.76 1.32 0.029 21. LP ( 3)Cl 3 / 96. BD*( 1) O 1 -Cl 2 6.34 0.35 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (OCl2) 1. BD ( 1) O 1 -Cl 2 1.99557 -0.70344 71(v) 2. BD ( 1) O 1 -Cl 3 1.99557 -0.70344 45(v) 3. CR ( 1) O 1 1.99995 -19.17167 4. CR ( 1)Cl 2 2.00000 -100.56148 5. CR ( 2)Cl 2 1.99989 -10.45499 6. CR ( 3)Cl 2 2.00000 -7.28136 7. CR ( 4)Cl 2 1.99996 -7.29265 8. CR ( 5)Cl 2 1.99999 -7.28582 9. CR ( 1)Cl 3 2.00000 -100.56148 10. CR ( 2)Cl 3 1.99989 -10.45499 11. CR ( 3)Cl 3 2.00000 -7.28136 12. CR ( 4)Cl 3 1.99996 -7.29265 13. CR ( 5)Cl 3 1.99999 -7.28582 14. LP ( 1) O 1 1.99665 -0.87907 45(v),71(v) 15. LP ( 2) O 1 1.98665 -0.39818 44(v),70(v) 16. LP ( 1)Cl 2 1.99947 -0.87100 97(v) 17. LP ( 2)Cl 2 1.99856 -0.36151 18. LP ( 3)Cl 2 1.96215 -0.40641 97(v),22(v) 19. LP ( 1)Cl 3 1.99947 -0.87100 96(v) 20. LP ( 2)Cl 3 1.99856 -0.36151 21. LP ( 3)Cl 3 1.96215 -0.40641 96(v),22(v) 22. RY*( 1) O 1 0.00325 0.91414 23. RY*( 2) O 1 0.00124 0.43855 24. RY*( 3) O 1 0.00085 1.23429 25. RY*( 4) O 1 0.00072 1.57368 26. RY*( 5) O 1 0.00028 1.13534 27. RY*( 6) O 1 0.00023 2.06937 28. RY*( 7) O 1 0.00004 0.91924 29. RY*( 8) O 1 0.00000 0.85494 30. RY*( 9) O 1 0.00000 4.27038 31. RY*( 10) O 1 0.00000 1.35851 32. RY*( 11) O 1 0.00000 1.08545 33. RY*( 12) O 1 0.00000 4.46978 34. RY*( 13) O 1 0.00000 4.68520 35. RY*( 14) O 1 0.00000 6.64241 36. RY*( 15) O 1 0.00000 1.32814 37. RY*( 16) O 1 0.00000 6.63642 38. RY*( 17) O 1 0.00000 49.39278 39. RY*( 18) O 1 0.00000 6.96270 40. RY*( 19) O 1 0.00000 2.02657 41. RY*( 20) O 1 0.00000 6.74747 42. RY*( 21) O 1 0.00000 1.15064 43. RY*( 22) O 1 0.00000 6.69320 44. RY*( 1)Cl 2 0.00686 0.52272 45. RY*( 2)Cl 2 0.00460 0.55428 46. RY*( 3)Cl 2 0.00127 0.51992 47. RY*( 4)Cl 2 0.00036 1.55566 48. RY*( 5)Cl 2 0.00028 0.32952 49. RY*( 6)Cl 2 0.00012 0.73269 50. RY*( 7)Cl 2 0.00000 4.67438 51. RY*( 8)Cl 2 0.00000 23.04465 52. RY*( 9)Cl 2 0.00000 15.34616 53. RY*( 10)Cl 2 0.00000 0.74876 54. RY*( 11)Cl 2 0.00000 4.77072 55. RY*( 12)Cl 2 0.00000 22.77631 56. RY*( 13)Cl 2 0.00000 0.42434 57. RY*( 14)Cl 2 0.00000 0.72627 58. RY*( 15)Cl 2 0.00000 4.43306 59. RY*( 16)Cl 2 0.00000 22.96297 60. RY*( 17)Cl 2 0.00000 209.37603 61. RY*( 18)Cl 2 0.00000 2.33092 62. RY*( 19)Cl 2 0.00000 0.36645 63. RY*( 20)Cl 2 0.00000 2.28166 64. RY*( 21)Cl 2 0.00000 0.61214 65. RY*( 22)Cl 2 0.00000 2.36956 66. RY*( 23)Cl 2 0.00000 1.00181 67. RY*( 24)Cl 2 0.00000 2.18234 68. RY*( 25)Cl 2 0.00000 0.46798 69. RY*( 26)Cl 2 0.00000 2.18793 70. RY*( 1)Cl 3 0.00686 0.52272 71. RY*( 2)Cl 3 0.00460 0.55428 72. RY*( 3)Cl 3 0.00127 0.51992 73. RY*( 4)Cl 3 0.00036 1.55566 74. RY*( 5)Cl 3 0.00028 0.32952 75. RY*( 6)Cl 3 0.00012 0.73269 76. RY*( 7)Cl 3 0.00000 4.67438 77. RY*( 8)Cl 3 0.00000 23.04465 78. RY*( 9)Cl 3 0.00000 15.34616 79. RY*( 10)Cl 3 0.00000 0.74876 80. RY*( 11)Cl 3 0.00000 4.77072 81. RY*( 12)Cl 3 0.00000 22.77631 82. RY*( 13)Cl 3 0.00000 0.42434 83. RY*( 14)Cl 3 0.00000 0.72627 84. RY*( 15)Cl 3 0.00000 4.43306 85. RY*( 16)Cl 3 0.00000 22.96297 86. RY*( 17)Cl 3 0.00000 209.37603 87. RY*( 18)Cl 3 0.00000 2.33092 88. RY*( 19)Cl 3 0.00000 0.36645 89. RY*( 20)Cl 3 0.00000 2.28166 90. RY*( 21)Cl 3 0.00000 0.61214 91. RY*( 22)Cl 3 0.00000 2.36956 92. RY*( 23)Cl 3 0.00000 1.00181 93. RY*( 24)Cl 3 0.00000 2.18234 94. RY*( 25)Cl 3 0.00000 0.46798 95. RY*( 26)Cl 3 0.00000 2.18793 96. BD*( 1) O 1 -Cl 2 0.03598 -0.06070 97. BD*( 1) O 1 -Cl 3 0.03598 -0.06070 ------------------------------- Total Lewis 41.89444 ( 99.7487%) Valence non-Lewis 0.07195 ( 0.1713%) Rydberg non-Lewis 0.03361 ( 0.0800%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl2O1\ESSELMAN\16-Feb-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\OCl2\\0,1\O \Cl,1,1.727257077\Cl,1,1.727257077,2,112.4613467\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-995.5702581\RMSD=1.035e-09\Dipole=0.2147901,0.,0.1 43623\Quadrupole=0.1366013,-1.2704093,1.133808,0.,-1.2060356,0.\PG=C02 V [C2(O1),SGV(Cl2)]\\@ The archive entry for this job was punched. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 16 08:29:59 2026.