Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406739/Gau-1366391.inp" -scrdir="/scratch/webmo-1704971/406739/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1366392. 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 21-Sep-2026 ****************************************** %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; --- FCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 Variables: B1 1.66453 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.664526 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.576182 2 9 0 0.000000 0.000000 -1.088344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8172594 14.8172594 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 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6409423889 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 62 RedAO= T EigKep= 1.15D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=2804290. 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) = -560.018693451 A.U. after 10 cycles NFock= 10 Conv=0.70D-09 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.64505 -24.74181 -9.55305 -7.32443 -7.30486 Alpha occ. eigenvalues -- -7.30486 -1.24420 -0.84764 -0.54529 -0.49293 Alpha occ. eigenvalues -- -0.49293 -0.34443 -0.34443 Alpha virt. eigenvalues -- -0.14524 0.02063 0.06613 0.06613 0.07362 Alpha virt. eigenvalues -- 0.20139 0.22397 0.22397 0.32848 0.40356 Alpha virt. eigenvalues -- 0.41272 0.41272 0.41971 0.41971 0.45999 Alpha virt. eigenvalues -- 0.45999 0.58916 0.98826 1.28040 1.28040 Alpha virt. eigenvalues -- 1.29374 1.79416 1.94423 1.94423 1.94799 Alpha virt. eigenvalues -- 1.94799 2.15063 2.22752 2.22752 2.29735 Alpha virt. eigenvalues -- 2.29737 2.44359 2.44359 2.51038 2.77825 Alpha virt. eigenvalues -- 6.22859 6.22859 6.24654 8.98240 8.98240 Alpha virt. eigenvalues -- 9.05051 9.05051 9.24392 9.68811 25.71279 Alpha virt. eigenvalues -- 25.71279 26.23618 66.69882 215.54482 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.64505 -24.74181 -9.55305 -7.32443 -7.30486 1 1 Cl 1S 0.41161 0.00000 -0.12183 -0.00101 0.00000 2 2S 0.65408 -0.00001 -0.32701 -0.00277 0.00000 3 3S 0.01497 0.00008 0.49776 0.00453 0.00000 4 4S -0.00393 -0.00018 0.61079 0.00488 0.00000 5 5S 0.00144 -0.00009 0.05752 0.00005 0.00000 6 6S -0.00100 0.00049 -0.02314 -0.00012 0.00000 7 7S 0.00000 -0.00153 0.00046 0.00003 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00015 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ -0.00008 0.00095 -0.00131 0.00002 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.80514 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ -0.00011 -0.00002 -0.00642 0.80448 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 -0.27289 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ -0.00002 -0.00001 0.00218 -0.27245 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.05143 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00012 0.00030 -0.00071 0.05350 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -0.00049 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ -0.00013 -0.00111 -0.00087 -0.00113 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 -0.00026 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00036 -0.00009 0.00665 0.00009 0.00000 26 13D 0 0.00002 -0.00001 0.00160 -0.00107 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00100 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00003 0.00082 -0.00102 0.00009 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00023 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 F 1S 0.00000 0.54769 -0.00002 0.00002 0.00000 37 2S -0.00001 0.47195 -0.00008 0.00005 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ -0.00001 0.00080 0.00000 -0.00007 0.00000 41 3S 0.00004 0.01209 0.00071 -0.00020 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00003 -0.00002 0.00048 -0.00015 0.00000 45 4S -0.00006 -0.00735 -0.00085 -0.00001 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ -0.00006 -0.00125 -0.00065 0.00009 0.00000 49 5S 0.00043 0.00439 0.00853 0.00006 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00030 0.00092 0.00582 -0.00000 0.00000 53 6D 0 0.00002 0.00018 0.00019 -0.00008 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 -0.00004 -0.00042 -0.00065 0.00014 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00003 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.30486 -1.24420 -0.84764 -0.54529 -0.49293 1 1 Cl 1S 0.00000 0.00920 0.03674 -0.01011 0.00000 2 2S 0.00000 0.02619 0.10523 -0.02915 0.00000 3 3S 0.00000 -0.05201 -0.21394 0.06099 0.00000 4 4S 0.00000 -0.09790 -0.39815 0.10854 0.00000 5 5S 0.00000 0.14688 0.62679 -0.17276 0.00000 6 6S 0.00000 0.10701 0.54319 -0.19938 0.00000 7 7S 0.00000 0.02665 0.00888 -0.00258 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 -0.00853 9 7PY 0.00015 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 -0.01251 0.00726 0.01369 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 -0.09802 12 8PY 0.80514 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.03775 0.00318 0.14413 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.03694 15 9PY -0.27289 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 -0.01313 -0.00101 -0.05304 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.11034 18 10PY 0.05143 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 -0.03915 -0.00573 -0.16420 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.24097 21 11PY -0.00049 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 -0.05903 -0.00497 -0.32512 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.11115 24 12PY -0.00026 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 -0.01793 -0.02823 -0.12596 0.00000 26 13D 0 0.00000 0.01678 0.00584 0.02675 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 -0.01764 28 13D-1 -0.00100 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.01967 0.01539 0.03511 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 -0.04240 33 14D-1 0.00023 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 F 1S 0.00000 -0.12106 0.04286 0.02008 0.00000 37 2S 0.00000 -0.19572 0.07013 0.03329 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.28223 39 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.03391 0.07128 0.23853 0.00000 41 3S 0.00000 0.58087 -0.22113 -0.11240 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.40232 43 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.05576 0.10353 0.34561 0.00000 45 4S 0.00000 0.47139 -0.19218 -0.07362 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.35052 47 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.05269 0.06697 0.29547 0.00000 49 5S 0.00000 -0.07079 -0.05897 -0.07552 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 0.03982 51 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00000 -0.03321 -0.03018 -0.00272 0.00000 53 6D 0 0.00000 0.00126 0.00158 0.00231 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00201 55 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.01924 0.01026 0.02266 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.02112 60 7D-1 0.00003 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.49293 -0.34443 -0.34443 -0.14524 0.02063 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00864 -0.01027 2 2S 0.00000 0.00000 0.00000 -0.02504 -0.02976 3 3S 0.00000 0.00000 0.00000 0.05346 0.06363 4 4S 0.00000 0.00000 0.00000 0.09482 0.11509 5 5S 0.00000 0.00000 0.00000 -0.15878 -0.20273 6 6S 0.00000 0.00000 0.00000 -0.30703 -0.46824 7 7S 0.00000 0.00000 0.00000 -0.14893 1.74630 8 7PX 0.00000 -0.02663 0.00000 0.00000 0.00000 9 7PY -0.00853 0.00000 -0.02663 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.09067 0.14876 11 8PX 0.00000 -0.21585 0.00000 0.00000 0.00000 12 8PY -0.09802 0.00000 -0.21585 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.18569 0.02234 14 9PX 0.00000 0.08138 0.00000 0.00000 0.00000 15 9PY 0.03694 0.00000 0.08138 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.07075 -0.00736 17 10PX 0.00000 0.25643 0.00000 0.00000 0.00000 18 10PY 0.11034 0.00000 0.25643 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0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3S 0.79818 42 3PX 0.00000 0.42769 43 3PY 0.00000 0.00000 0.42769 44 3PZ 0.00000 0.00000 0.00000 0.26654 45 4S 0.48510 0.00000 0.00000 0.00000 0.52924 46 4PX 0.00000 0.23013 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.23013 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.13788 0.00000 49 5S -0.01621 0.00000 0.00000 0.00000 -0.02665 50 5PX 0.00000 0.01422 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.01422 0.00000 0.00000 52 5PZ 0.00000 0.00000 0.00000 -0.00273 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PX 0.32675 47 4PY 0.00000 0.32675 48 4PZ 0.00000 0.00000 0.18914 49 5S 0.00000 0.00000 0.00000 0.02857 50 5PX 0.03777 0.00000 0.00000 0.00000 0.01159 51 5PY 0.00000 0.03777 0.00000 0.00000 0.00000 52 5PZ 0.00000 0.00000 -0.00640 0.00000 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PY 0.01159 52 5PZ 0.00000 0.00411 53 6D 0 0.00000 0.00000 0.00002 54 6D+1 0.00000 0.00000 0.00000 0.00001 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00008 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00004 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00004 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D+2 0.00000 57 6D-2 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00198 59 7D+1 0.00000 0.00000 0.00000 0.00091 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00091 61 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 62 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 61 62 61 7D+2 0.00000 62 7D-2 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 0.77743 2 2S 1.18747 3 3S 0.89473 4 4S 1.08917 5 5S 1.06410 6 6S 1.00455 7 7S 0.02807 8 7PX -0.02365 9 7PY -0.02365 10 7PZ 0.00754 11 8PX 1.54051 12 8PY 1.54051 13 8PZ 1.56134 14 9PX 0.43422 15 9PY 0.43422 16 9PZ 0.39556 17 10PX 0.42901 18 10PY 0.42901 19 10PZ 0.20493 20 11PX 1.12082 21 11PY 1.12082 22 11PZ 0.45322 23 12PX 0.51191 24 12PY 0.51191 25 12PZ 0.09131 26 13D 0 0.00640 27 13D+1 0.00243 28 13D-1 0.00243 29 13D+2 -0.00000 30 13D-2 0.00000 31 14D 0 0.02379 32 14D+1 0.02458 33 14D-1 0.02458 34 14D+2 0.00000 35 14D-2 -0.00000 36 2 F 1S 1.07741 37 2S 0.91723 38 2PX 0.44395 39 2PY 0.44395 40 2PZ 0.27632 41 3S 1.10586 42 3PX 0.85136 43 3PY 0.85136 44 3PZ 0.57805 45 4S 0.91085 46 4PX 0.62921 47 4PY 0.62921 48 4PZ 0.46574 49 5S -0.08506 50 5PX 0.03218 51 5PY 0.03218 52 5PZ -0.04477 53 6D 0 0.00019 54 6D+1 0.00007 55 6D-1 0.00007 56 6D+2 0.00000 57 6D-2 0.00000 58 7D 0 0.00856 59 7D+1 0.00339 60 7D-1 0.00339 61 7D+2 0.00000 62 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.907020 -0.037707 2 F -0.037707 9.168394 Mulliken charges: 1 1 Cl 0.130687 2 F -0.130687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.130687 2 F -0.130687 Electronic spatial extent (au): = 96.5366 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0681 Tot= 1.0681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6708 YY= -17.6708 ZZ= -16.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4932 YY= -0.4932 ZZ= 0.9864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4112 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9496 YYYY= -17.9496 ZZZZ= -67.0120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9832 XXZZ= -15.7936 YYZZ= -15.7936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864094238886D+01 E-N=-1.429427855830D+03 KE= 5.586659362094D+02 Symmetry A1 KE= 4.533446960633D+02 Symmetry A2 KE= 9.405160575118D-53 Symmetry B1 KE= 5.266062007305D+01 Symmetry B2 KE= 5.266062007305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.645048 137.006911 2 O -24.741809 37.185339 3 O -9.553049 21.506069 4 O -7.324432 20.530344 5 O -7.304858 20.562173 6 O -7.304858 20.562173 7 O -1.244196 3.775387 8 O -0.847640 3.603857 9 O -0.545294 3.064441 10 O -0.492925 2.916415 11 O -0.492925 2.916415 12 O -0.344431 2.851722 13 O -0.344431 2.851722 14 V -0.145240 3.214582 15 V 0.020627 0.419716 16 V 0.066135 0.327431 17 V 0.066135 0.327431 18 V 0.073623 0.624390 19 V 0.201387 0.642810 20 V 0.223966 0.861517 21 V 0.223966 0.861517 22 V 0.328481 0.962378 23 V 0.403564 1.685157 24 V 0.412724 1.647916 25 V 0.412724 1.647918 26 V 0.419713 1.508335 27 V 0.419713 1.508335 28 V 0.459992 1.746127 29 V 0.459992 1.746127 30 V 0.589158 2.507781 31 V 0.988256 3.711011 32 V 1.280403 3.416374 33 V 1.280403 3.416374 34 V 1.293742 3.384192 35 V 1.794156 5.553148 36 V 1.944228 4.418717 37 V 1.944228 4.418717 38 V 1.947990 3.170929 39 V 1.947991 3.170920 40 V 2.150631 7.338858 41 V 2.227520 7.693890 42 V 2.227520 7.693890 43 V 2.297350 5.460174 44 V 2.297369 5.460185 45 V 2.443590 5.232982 46 V 2.443590 5.232982 47 V 2.510383 5.846611 48 V 2.778249 5.679788 49 V 6.228590 15.069113 50 V 6.228590 15.069113 51 V 6.246539 15.153922 52 V 8.982399 13.704484 53 V 8.982400 13.704484 54 V 9.050513 13.797813 55 V 9.050513 13.797813 56 V 9.243923 19.344330 57 V 9.688115 31.923535 58 V 25.712794 43.917785 59 V 25.712794 43.917785 60 V 26.236178 45.208116 61 V 66.698819 163.916155 62 V 215.544824 552.977713 Total kinetic energy from orbitals= 5.586659362094D+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: FCl Storage needed: 11990 in NPA, 15601 in NBO (********** available) GSVD: LWork= -1148 too small for GESVD, short by 10700 words or 10700 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 -100.83074 2 Cl 1 S Cor( 2S) 1.99995 -10.29025 3 Cl 1 S Val( 3S) 1.93507 -0.89705 4 Cl 1 S Ryd( 4S) 0.00359 0.84381 5 Cl 1 S Ryd( 5S) 0.00007 0.85807 6 Cl 1 S Ryd( 6S) 0.00000 15.99771 7 Cl 1 S Ryd( 7S) 0.00000 208.34175 8 Cl 1 px Cor( 2p) 2.00000 -7.30390 9 Cl 1 px Val( 3p) 1.99863 -0.37326 10 Cl 1 px Ryd( 4p) 0.00136 0.38244 11 Cl 1 px Ryd( 6p) 0.00004 3.41985 12 Cl 1 px Ryd( 5p) 0.00000 1.10816 13 Cl 1 px Ryd( 7p) 0.00000 23.51782 14 Cl 1 py Cor( 2p) 2.00000 -7.30390 15 Cl 1 py Val( 3p) 1.99863 -0.37326 16 Cl 1 py Ryd( 4p) 0.00136 0.38244 17 Cl 1 py Ryd( 6p) 0.00004 3.41985 18 Cl 1 py Ryd( 5p) 0.00000 1.10816 19 Cl 1 py Ryd( 7p) 0.00000 23.51782 20 Cl 1 pz Cor( 2p) 1.99999 -7.32213 21 Cl 1 pz Val( 3p) 0.69171 -0.31089 22 Cl 1 pz Ryd( 4p) 0.00571 0.44538 23 Cl 1 pz Ryd( 6p) 0.00011 3.83980 24 Cl 1 pz Ryd( 5p) 0.00003 1.26966 25 Cl 1 pz Ryd( 7p) 0.00000 23.41356 26 Cl 1 dxy Ryd( 3d) 0.00000 0.51593 27 Cl 1 dxy Ryd( 4d) 0.00000 2.18541 28 Cl 1 dxz Ryd( 3d) 0.00510 0.55948 29 Cl 1 dxz Ryd( 4d) 0.00003 2.27847 30 Cl 1 dyz Ryd( 3d) 0.00510 0.55948 31 Cl 1 dyz Ryd( 4d) 0.00003 2.27847 32 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.51593 33 Cl 1 dx2y2 Ryd( 4d) 0.00000 2.18540 34 Cl 1 dz2 Ryd( 3d) 0.00614 0.86992 35 Cl 1 dz2 Ryd( 4d) 0.00007 2.44431 36 F 2 S Cor( 1S) 1.99998 -24.60551 37 F 2 S Val( 2S) 1.94432 -1.29002 38 F 2 S Ryd( 3S) 0.00387 0.46346 39 F 2 S Ryd( 4S) 0.00008 2.10778 40 F 2 S Ryd( 5S) 0.00000 66.30814 41 F 2 px Val( 2p) 1.99240 -0.46041 42 F 2 px Ryd( 3p) 0.00087 0.27305 43 F 2 px Ryd( 4p) 0.00010 1.27433 44 F 2 px Ryd( 5p) 0.00000 6.17721 45 F 2 py Val( 2p) 1.99240 -0.46041 46 F 2 py Ryd( 3p) 0.00087 0.27305 47 F 2 py Ryd( 4p) 0.00010 1.27433 48 F 2 py Ryd( 5p) 0.00000 6.17721 49 F 2 pz Val( 2p) 1.40195 -0.45675 50 F 2 pz Ryd( 3p) 0.00209 0.37078 51 F 2 pz Ryd( 4p) 0.00015 1.47588 52 F 2 pz Ryd( 5p) 0.00002 6.21919 53 F 2 dxy Ryd( 3d) 0.00000 1.98527 54 F 2 dxy Ryd( 4d) 0.00000 8.95387 55 F 2 dxz Ryd( 3d) 0.00147 2.07975 56 F 2 dxz Ryd( 4d) 0.00001 8.98223 57 F 2 dyz Ryd( 3d) 0.00147 2.07975 58 F 2 dyz Ryd( 4d) 0.00001 8.98223 59 F 2 dx2y2 Ryd( 3d) 0.00000 1.98527 60 F 2 dx2y2 Ryd( 4d) 0.00000 8.95387 61 F 2 dz2 Ryd( 3d) 0.00512 2.38257 62 F 2 dz2 Ryd( 4d) 0.00001 9.09554 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 0.34725 9.99994 6.62405 0.02877 16.65275 F 2 -0.34725 1.99998 7.33106 0.01621 9.34725 ======================================================================= * Total * -0.00000 11.99992 13.95510 0.04498 26.00000 Natural Population -------------------------------------------------------- Core 11.99992 ( 99.9993% of 12) Valence 13.95510 ( 99.6793% of 14) Natural Minimal Basis 25.95502 ( 99.8270% of 26) Natural Rydberg Basis 0.04498 ( 0.1730% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.69)3d( 0.02)4p( 0.01) F 2 [core]2S( 1.94)2p( 5.39)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 25.98531 0.01469 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99992 ( 99.999% of 12) Valence Lewis 13.98539 ( 99.896% of 14) ================== ============================ Total Lewis 25.98531 ( 99.944% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.01469 ( 0.056% of 26) ================== ============================ Total non-Lewis 0.01469 ( 0.056% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 32.12%) 0.5667*Cl 1 s( 5.18%)p18.12( 93.86%)d 0.19( 0.96%) 0.0000 -0.0000 0.2159 -0.0719 -0.0025 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9643 0.0932 0.0048 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0974 0.0098 ( 67.88%) 0.8239* F 2 s( 8.71%)p10.44( 90.92%)d 0.04( 0.37%) -0.0000 0.2905 -0.0517 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9528 -0.0377 0.0079 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0608 -0.0018 2. (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 3. (1.99995) 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 4. (2.00000) 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 5. (2.00000) 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 6. (1.99999) 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 7. (1.99998) CR ( 1) F 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 8. (1.99970) LP ( 1)Cl 1 s( 95.27%)p 0.05( 4.73%)d 0.00( 0.00%) -0.0000 0.0000 0.9761 0.0051 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2173 -0.0066 0.0007 -0.0035 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0008 9. (1.99911) LP ( 2)Cl 1 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 0.0152 0.0007 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99911) LP ( 3)Cl 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0152 0.0007 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0017 0.0000 0.0000 0.0000 0.0000 11. (1.99957) LP ( 1) F 2 s( 91.52%)p 0.09( 8.48%)d 0.00( 0.00%) 0.0000 0.9566 0.0107 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2912 0.0001 0.0050 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0008 12. (1.99395) LP ( 2) F 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 0.0122 -0.0018 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0250 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99395) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0122 -0.0018 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0250 0.0006 0.0000 0.0000 0.0000 0.0000 14. (0.00605) RY*( 1)Cl 1 s( 0.00%)p 1.00( 15.50%)d 5.45( 84.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0038 0.3853 -0.0801 0.0020 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9175 -0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.00605) RY*( 2)Cl 1 s( 0.00%)p 1.00( 15.50%)d 5.45( 84.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.3853 -0.0801 0.0020 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9175 -0.0565 0.0000 0.0000 0.0000 0.0000 16. (0.00043) RY*( 3)Cl 1 s( 64.34%)p 0.46( 29.85%)d 0.09( 5.81%) 0.0000 -0.0000 0.0072 0.7041 -0.3841 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0535 -0.2663 -0.4672 -0.0526 -0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2364 0.0470 17. (0.00000) RY*( 4)Cl 1 s(100.00%) 18. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) 23. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 26. (0.00000) RY*(13)Cl 1 s( 8.79%)p10.31( 90.58%)d 0.07( 0.63%) 27. (0.00000) RY*(14)Cl 1 s( 18.26%)p 4.39( 80.10%)d 0.09( 1.64%) 28. (0.00000) RY*(15)Cl 1 s( 0.18%)p99.99( 99.80%)d 0.09( 0.02%) 29. (0.00000) RY*(16)Cl 1 s( 0.24%)p99.99( 99.74%)d 0.09( 0.02%) 30. (0.00000) RY*(17)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(19)Cl 1 s( 97.78%)p 0.00( 0.04%)d 0.02( 2.18%) 33. (0.00000) RY*(20)Cl 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 34. (0.00000) RY*(21)Cl 1 s(100.00%)p 0.00( 0.00%) 35. (0.00000) RY*(22)Cl 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 36. (0.00000) RY*(23)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(24)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(25)Cl 1 s( 9.60%)p 0.13( 1.29%)d 9.28( 89.11%) 39. (0.00000) RY*(26)Cl 1 s( 0.36%)p 0.04( 0.01%)d99.99( 99.63%) 40. (0.00089) RY*( 1) F 2 s( 0.00%)p 1.00( 74.65%)d 0.34( 25.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.8030 0.3165 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4948 -0.0933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00089) RY*( 2) F 2 s( 0.00%)p 1.00( 74.65%)d 0.34( 25.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.8030 0.3165 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4948 -0.0933 0.0000 0.0000 0.0000 0.0000 42. (0.00034) RY*( 3) F 2 s( 21.03%)p 2.44( 51.26%)d 1.32( 27.71%) -0.0000 0.0159 0.0302 0.4573 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0559 0.6867 0.1802 -0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5252 -0.0351 43. (0.00001) RY*( 4) F 2 s( 99.65%)p 0.00( 0.31%)d 0.00( 0.04%) 44. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 6) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 46. (0.00000) RY*( 7) F 2 s( 69.10%)p 0.45( 30.90%)d 0.00( 0.00%) 47. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 49. (0.00000) RY*(10) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 50. (0.00000) RY*(11) F 2 s( 1.44%)p68.37( 98.56%)d 0.00( 0.00%) 51. (0.00000) RY*(12) F 2 s( 0.12%)p99.99( 99.73%)d 1.31( 0.15%) 52. (0.00000) RY*(13) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(14) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 24.80%)d 3.03( 75.20%) 55. (0.00000) RY*(16) F 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 56. (0.00000) RY*(17) F 2 s( 0.00%)p 1.00( 24.80%)d 3.03( 75.20%) 57. (0.00000) RY*(18) F 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 58. (0.00000) RY*(19) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(20) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*(21) F 2 s( 8.41%)p 2.35( 19.77%)d 8.54( 71.82%) 61. (0.00000) RY*(22) F 2 s( 0.03%)p 2.39( 0.06%)d99.99( 99.91%) 62. (0.00000) BD*( 1)Cl 1 - F 2 ( 67.88%) 0.8239*Cl 1 s( 5.18%)p18.12( 93.86%)d 0.19( 0.96%) ( 32.12%) -0.5667* F 2 s( 8.71%)p10.44( 90.92%)d 0.04( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 9. LP ( 2)Cl 1 / 40. RY*( 1) F 2 0.60 1.07 0.023 10. LP ( 3)Cl 1 / 41. RY*( 2) F 2 0.60 1.07 0.023 11. LP ( 1) F 2 / 16. RY*( 3)Cl 1 0.73 2.79 0.040 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 3.67 0.96 0.053 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 3.67 0.96 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.75843 2. CR ( 1)Cl 1 2.00000 -100.83074 3. CR ( 2)Cl 1 1.99995 -10.29021 4. CR ( 3)Cl 1 2.00000 -7.30390 5. CR ( 4)Cl 1 2.00000 -7.30390 6. CR ( 5)Cl 1 1.99999 -7.32213 7. CR ( 1) F 2 1.99998 -24.60550 8. LP ( 1)Cl 1 1.99970 -0.88379 9. LP ( 2)Cl 1 1.99911 -0.37341 40(v) 10. LP ( 3)Cl 1 1.99911 -0.37341 41(v) 11. LP ( 1) F 2 1.99957 -1.20930 16(v) 12. LP ( 2) F 2 1.99395 -0.46150 14(v) 13. LP ( 3) F 2 1.99395 -0.46150 15(v) 14. RY*( 1)Cl 1 0.00605 0.49651 15. RY*( 2)Cl 1 0.00605 0.49651 16. RY*( 3)Cl 1 0.00043 1.58067 17. RY*( 4)Cl 1 0.00000 208.34170 18. RY*( 5)Cl 1 0.00000 0.54845 19. RY*( 6)Cl 1 0.00000 3.27483 20. RY*( 7)Cl 1 0.00000 1.10766 21. RY*( 8)Cl 1 0.00000 23.52998 22. RY*( 9)Cl 1 0.00000 0.54845 23. RY*( 10)Cl 1 0.00000 3.27483 24. RY*( 11)Cl 1 0.00000 1.10780 25. RY*( 12)Cl 1 0.00000 23.52981 26. RY*( 13)Cl 1 0.00000 0.36853 27. RY*( 14)Cl 1 0.00000 2.99219 28. RY*( 15)Cl 1 0.00000 1.36474 29. RY*( 16)Cl 1 0.00000 23.01632 30. RY*( 17)Cl 1 0.00000 0.51593 31. RY*( 18)Cl 1 0.00000 2.18541 32. RY*( 19)Cl 1 0.00000 1.39745 33. RY*( 20)Cl 1 0.00000 2.30895 34. RY*( 21)Cl 1 0.00000 15.99777 35. RY*( 22)Cl 1 0.00000 2.30898 36. RY*( 23)Cl 1 0.00000 0.51593 37. RY*( 24)Cl 1 0.00000 2.18540 38. RY*( 25)Cl 1 0.00000 0.77658 39. RY*( 26)Cl 1 0.00000 2.46092 40. RY*( 1) F 2 0.00089 0.69595 41. RY*( 2) F 2 0.00089 0.69595 42. RY*( 3) F 2 0.00034 1.05543 43. RY*( 4) F 2 0.00001 0.47178 44. RY*( 5) F 2 0.00000 1.20680 45. RY*( 6) F 2 0.00000 6.19724 46. RY*( 7) F 2 0.00000 1.58455 47. RY*( 8) F 2 0.00000 1.20680 48. RY*( 9) F 2 0.00000 6.19724 49. RY*( 10) F 2 0.00000 66.30721 50. RY*( 11) F 2 0.00000 1.41280 51. RY*( 12) F 2 0.00000 6.16176 52. RY*( 13) F 2 0.00000 1.98527 53. RY*( 14) F 2 0.00000 8.95387 54. RY*( 15) F 2 0.00000 1.74703 55. RY*( 16) F 2 0.00000 8.94065 56. RY*( 17) F 2 0.00000 1.74703 57. RY*( 18) F 2 0.00000 8.94065 58. RY*( 19) F 2 0.00000 1.98527 59. RY*( 20) F 2 0.00000 8.95387 60. RY*( 21) F 2 0.00000 2.34523 61. RY*( 22) F 2 0.00000 9.08719 62. BD*( 1)Cl 1 - F 2 0.00000 -0.07878 ------------------------------- Total Lewis 25.98531 ( 99.9435%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01469 ( 0.0565%) ------------------------------- Total unit 1 26.00000 (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)\Cl1F1\ESSELMAN\21-Sep-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\FCl\\0,1\Cl \F,1,1.664526\\Version=ES64L-G16RevC.01\State=1-SG\HF=-560.0186935\RMS D=7.032e-10\Dipole=0.,0.,-0.4202095\Quadrupole=-0.3666815,-0.3666815,0 .7333631,0.,0.,0.\PG=C*V [C*(F1Cl1)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 06:48:32 2026.