Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324201/Gau-13234.inp" -scrdir="/scratch/webmo-13362/324201/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13235. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---- ClF5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.69894 B2 1.69894 B3 1.69894 B4 1.69894 B5 1.65225 A1 89.66078 A2 89.66078 A3 171.17411 A4 85.58706 D1 171.20017 D2 85.60009 D3 85.60009 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 1.698944 3 9 0 1.698914 0.000000 0.010058 4 9 0 -1.678916 -0.259905 0.010058 5 9 0 0.019998 -0.259905 -1.678827 6 9 0 0.126381 -1.642496 0.127131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698944 0.000000 3 F 1.698944 2.395546 0.000000 4 F 1.698944 2.395546 3.387814 0.000000 5 F 1.698944 3.387814 2.395546 2.395546 0.000000 6 F 1.652249 2.276919 2.276919 2.276919 2.276919 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.315747 2 9 0 0.000000 1.693907 0.185023 3 9 0 -1.693907 0.000000 0.185023 4 9 0 1.693907 0.000000 0.185023 5 9 0 0.000000 -1.693907 0.185023 6 9 0 0.000000 0.000000 -1.336502 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3907168 3.3907168 2.3177200 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.8014069369 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A2) (A1) (B1) (E) (E) (B2) (E) (E) (A2) (B2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12585026. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983562344 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96240 -24.79160 -24.74119 -24.74119 -24.74118 Alpha occ. eigenvalues -- -24.74118 -9.82809 -7.59110 -7.59110 -7.58393 Alpha occ. eigenvalues -- -1.35510 -1.22834 -1.22408 -1.22408 -1.18765 Alpha occ. eigenvalues -- -0.93084 -0.65791 -0.65791 -0.65275 -0.50632 Alpha occ. eigenvalues -- -0.50632 -0.49482 -0.47904 -0.45598 -0.43553 Alpha occ. eigenvalues -- -0.43553 -0.43434 -0.42495 -0.42495 -0.40580 Alpha occ. eigenvalues -- -0.37273 Alpha virt. eigenvalues -- -0.16306 -0.08669 -0.08669 0.30531 0.37000 Alpha virt. eigenvalues -- 0.37000 0.44795 0.49978 0.55209 0.55209 Alpha virt. eigenvalues -- 0.74804 0.75414 1.02868 1.04973 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09119 1.12109 1.12331 1.12331 Alpha virt. eigenvalues -- 1.17103 1.24804 1.24804 1.27862 1.36318 Alpha virt. eigenvalues -- 1.40042 1.40042 1.44663 1.46914 1.70950 Alpha virt. eigenvalues -- 1.71561 1.71561 1.73263 1.79433 1.79433 Alpha virt. eigenvalues -- 1.81397 1.82002 1.82522 1.84380 1.84380 Alpha virt. eigenvalues -- 1.87728 1.88946 1.88946 1.93270 1.93573 Alpha virt. eigenvalues -- 1.95401 1.95500 1.95833 1.95833 2.04475 Alpha virt. eigenvalues -- 2.07055 2.07055 2.24796 2.24796 2.57306 Alpha virt. eigenvalues -- 2.70728 2.88113 3.79115 3.83181 4.32092 Alpha virt. eigenvalues -- 4.32092 4.38076 6.41090 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79160 -24.74119 -24.74119 -24.74118 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00022 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00040 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00140 13 4PZ 0.00069 0.00020 -0.00041 0.00000 0.00000 14 5XX 0.00762 0.00019 0.00083 -0.00045 0.00000 15 5YY 0.00762 0.00019 0.00083 0.00045 0.00000 16 5ZZ 0.00764 0.00067 0.00033 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 20 2 F 1S -0.00004 0.00001 0.49657 0.49650 0.70209 21 2S -0.00016 0.00010 0.01014 0.00975 0.01340 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00002 -0.00002 -0.00029 -0.00022 -0.00028 24 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00002 25 3S 0.00077 -0.00019 0.00650 0.00757 0.01217 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00025 0.00007 0.00024 0.00000 -0.00031 28 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00004 29 4XX -0.00011 0.00009 -0.00381 -0.00398 -0.00601 30 4YY -0.00017 0.00002 -0.00389 -0.00412 -0.00600 31 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 -0.00601 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00003 -0.00011 0.00000 0.00002 -0.00001 35 3 F 1S -0.00004 0.00001 0.49657 -0.49650 0.00000 36 2S -0.00016 0.00010 0.01014 -0.00975 0.00000 37 2PX 0.00002 0.00002 0.00029 -0.00022 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 39 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00000 40 3S 0.00077 -0.00019 0.00650 -0.00757 0.00000 41 3PX 0.00025 -0.00007 -0.00024 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 43 3PZ -0.00007 0.00017 0.00002 0.00003 0.00000 44 4XX -0.00017 0.00002 -0.00389 0.00412 0.00000 45 4YY -0.00011 0.00009 -0.00381 0.00398 0.00000 46 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ -0.00003 0.00011 0.00000 0.00002 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 4 F 1S -0.00004 0.00001 0.49657 -0.49650 0.00000 51 2S -0.00016 0.00010 0.01014 -0.00975 0.00000 52 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00000 53 2PY 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0.00000 0.00021 0.00032 0.00000 0.00000 91 4ZZ 0.00000 -0.00014 -0.00017 0.00000 -0.00001 92 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 93 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00012 0.00035 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00078 77 4XY 0.00000 0.00143 78 4XZ 0.00000 0.00000 0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00136 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08858 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05335 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00002 0.00000 0.00000 -0.00007 -0.04202 86 3PX 0.00000 -0.00001 0.00003 0.00000 0.00000 87 3PY 0.00005 0.00000 0.00000 0.00037 0.00000 88 3PZ -0.00005 0.00000 0.00000 0.00004 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00039 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00062 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 82 83 84 85 81 2S 0.56950 82 2PX 0.00000 0.90747 83 2PY 0.00000 0.00000 0.90747 84 2PZ 0.00000 0.00000 0.00000 0.56590 85 3S 0.46281 0.00000 0.00000 0.00000 0.66921 86 3PX 0.00000 0.30938 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.30938 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.19472 0.00000 89 4XX 0.00107 0.00000 0.00000 0.00000 0.00052 90 4YY 0.00107 0.00000 0.00000 0.00000 0.00052 91 4ZZ 0.00985 0.00000 0.00000 0.00000 0.01629 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42580 87 3PY 0.00000 0.42580 88 3PZ 0.00000 0.00000 0.27281 89 4XX 0.00000 0.00000 0.00000 0.00061 90 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 91 4ZZ 0.00000 0.00000 0.00000 -0.00015 -0.00015 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00443 92 4XY 0.00000 0.00008 93 4XZ 0.00000 0.00000 0.00181 94 4YZ 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70762 7 3PX 0.87477 8 3PY 0.87477 9 3PZ 1.05195 10 4S 0.17856 11 4PX 0.08367 12 4PY 0.08367 13 4PZ 0.21999 14 5XX 0.05749 15 5YY 0.05749 16 5ZZ 0.05784 17 5XY 0.04559 18 5XZ 0.03694 19 5YZ 0.03694 20 2 F 1S 1.99336 21 2S 0.95819 22 2PX 1.18910 23 2PY 0.87848 24 2PZ 1.18608 25 3S 1.00936 26 3PX 0.75262 27 3PY 0.58173 28 3PZ 0.75225 29 4XX 0.00304 30 4YY 0.03572 31 4ZZ 0.00332 32 4XY 0.00345 33 4XZ 0.00014 34 4YZ 0.00332 35 3 F 1S 1.99336 36 2S 0.95819 37 2PX 0.87848 38 2PY 1.18910 39 2PZ 1.18608 40 3S 1.00936 41 3PX 0.58173 42 3PY 0.75262 43 3PZ 0.75225 44 4XX 0.03572 45 4YY 0.00304 46 4ZZ 0.00332 47 4XY 0.00345 48 4XZ 0.00332 49 4YZ 0.00014 50 4 F 1S 1.99336 51 2S 0.95819 52 2PX 0.87848 53 2PY 1.18910 54 2PZ 1.18608 55 3S 1.00936 56 3PX 0.58173 57 3PY 0.75262 58 3PZ 0.75225 59 4XX 0.03572 60 4YY 0.00304 61 4ZZ 0.00332 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95819 67 2PX 1.18910 68 2PY 0.87848 69 2PZ 1.18608 70 3S 1.00936 71 3PX 0.75262 72 3PY 0.58173 73 3PZ 0.75225 74 4XX 0.00304 75 4YY 0.03572 76 4ZZ 0.00332 77 4XY 0.00345 78 4XZ 0.00014 79 4YZ 0.00332 80 6 F 1S 1.99344 81 2S 0.96926 82 2PX 1.21975 83 2PY 1.21975 84 2PZ 0.80366 85 3S 1.00423 86 3PX 0.74224 87 3PY 0.74224 88 3PZ 0.52474 89 4XX 0.00347 90 4YY 0.00347 91 4ZZ 0.04009 92 4XY 0.00030 93 4XZ 0.00429 94 4YZ 0.00429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946245 0.067290 0.067290 0.067290 0.067290 0.108636 2 F 0.067290 9.323399 -0.009209 -0.009209 0.001061 -0.023154 3 F 0.067290 -0.009209 9.323399 0.001061 -0.009209 -0.023154 4 F 0.067290 -0.009209 0.001061 9.323399 -0.009209 -0.023154 5 F 0.067290 0.001061 -0.009209 -0.009209 9.323399 -0.023154 6 F 0.108636 -0.023154 -0.023154 -0.023154 -0.023154 9.259220 Mulliken charges: 1 1 Cl 1.675958 2 F -0.350179 3 F -0.350179 4 F -0.350179 5 F -0.350179 6 F -0.275241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.675958 2 F -0.350179 3 F -0.350179 4 F -0.350179 5 F -0.350179 6 F -0.275241 Electronic spatial extent (au): = 519.9823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8312 Tot= 0.8312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8566 YY= -38.8566 ZZ= -34.2542 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5341 YY= -1.5341 ZZ= 3.0683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1261 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5837 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.2515 YYYY= -190.2515 ZZZZ= -78.3097 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.0137 XXZZ= -44.7776 YYZZ= -44.7776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.118014069369D+02 E-N=-3.103745396572D+03 KE= 9.542034689727D+02 Symmetry A1 KE= 6.444755386566D+02 Symmetry A2 KE= 1.273663563965D+01 Symmetry B1 KE= 1.484956473382D+02 Symmetry B2 KE= 1.484956473382D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962404 136.913405 2 (A1)--O -24.791598 37.083963 3 (A1)--O -24.741186 37.087460 4 (B2)--O -24.741186 37.084372 5 (E)--O -24.741183 37.081530 6 (E)--O -24.741183 37.081530 7 (A1)--O -9.828094 21.595213 8 (E)--O -7.591103 20.556814 9 (E)--O -7.591103 20.556814 10 (A1)--O -7.583930 20.567446 11 (A1)--O -1.355097 3.197693 12 (A1)--O -1.228336 3.906980 13 (E)--O -1.224076 3.713543 14 (E)--O -1.224076 3.713543 15 (B2)--O -1.187651 4.019134 16 (A1)--O -0.930838 4.303231 17 (E)--O -0.657914 3.093083 18 (E)--O -0.657914 3.093083 19 (A1)--O -0.652754 2.966708 20 (E)--O -0.506317 3.008362 21 (E)--O -0.506317 3.008362 22 (B1)--O -0.494820 2.823306 23 (B2)--O -0.479041 3.234359 24 (A1)--O -0.455976 3.211840 25 (E)--O -0.435527 3.302220 26 (E)--O -0.435527 3.302220 27 (B2)--O -0.434337 3.313967 28 (E)--O -0.424953 3.492272 29 (E)--O -0.424953 3.492272 30 (A2)--O -0.405802 3.545012 31 (A1)--O -0.372731 3.751998 32 (A1)--V -0.163061 4.556286 33 (E)--V -0.086694 4.688575 34 (E)--V -0.086694 4.688575 35 (A1)--V 0.305313 2.394550 36 (E)--V 0.370002 2.153791 37 (E)--V 0.370002 2.153791 38 (A1)--V 0.447949 2.226662 39 (B1)--V 0.499782 3.058445 40 (E)--V 0.552087 3.029391 41 (E)--V 0.552087 3.029391 42 (A1)--V 0.748044 3.295593 43 (B2)--V 0.754140 3.491676 44 (B2)--V 1.028683 3.182952 45 (A1)--V 1.049734 3.432475 46 (E)--V 1.090668 4.206120 47 (E)--V 1.090668 4.206120 48 (B1)--V 1.091191 4.189558 49 (A1)--V 1.121092 4.337649 50 (E)--V 1.123309 4.014598 51 (E)--V 1.123309 4.014598 52 (B2)--V 1.171034 4.510040 53 (E)--V 1.248036 4.386073 54 (E)--V 1.248036 4.386073 55 (A1)--V 1.278623 4.150815 56 (A2)--V 1.363185 4.483282 57 (E)--V 1.400419 4.207808 58 (E)--V 1.400419 4.207808 59 (B2)--V 1.446625 3.399161 60 (A1)--V 1.469140 3.341115 61 (B2)--V 1.709502 2.829067 62 (E)--V 1.715609 2.792882 63 (E)--V 1.715609 2.792882 64 (B1)--V 1.732634 2.754248 65 (E)--V 1.794328 2.998023 66 (E)--V 1.794328 2.998023 67 (A1)--V 1.813975 2.922953 68 (B1)--V 1.820022 2.842642 69 (A2)--V 1.825219 2.826703 70 (E)--V 1.843799 3.219588 71 (E)--V 1.843799 3.219588 72 (B2)--V 1.877282 3.094880 73 (E)--V 1.889456 3.279262 74 (E)--V 1.889456 3.279262 75 (A2)--V 1.932697 3.309092 76 (B1)--V 1.935728 3.211044 77 (B2)--V 1.954014 3.196380 78 (A1)--V 1.955005 3.673785 79 (E)--V 1.958327 3.219907 80 (E)--V 1.958327 3.219907 81 (A1)--V 2.044752 4.919144 82 (E)--V 2.070553 3.696165 83 (E)--V 2.070553 3.696165 84 (E)--V 2.247956 5.329227 85 (E)--V 2.247956 5.329227 86 (A1)--V 2.573056 5.511046 87 (B2)--V 2.707276 5.213779 88 (A1)--V 2.881134 6.825280 89 (B2)--V 3.791145 10.850707 90 (A1)--V 3.831808 10.840922 91 (E)--V 4.320919 12.507519 92 (E)--V 4.320919 12.507519 93 (A1)--V 4.380765 13.801950 94 (A1)--V 6.410900 16.814512 Total kinetic energy from orbitals= 9.542034689727D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324201/Gau-13235.EIn" output file "/scratch/webmo-13362/324201/Gau-13235.EOu" message file "/scratch/webmo-13362/324201/Gau-13235.EMs" fchk file "/scratch/webmo-13362/324201/Gau-13235.EFC" mat. el file "/scratch/webmo-13362/324201/Gau-13235.EUF" Writing Wrt12E file "/scratch/webmo-13362/324201/Gau-13235.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4465 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: ClF5 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.84093 2 Cl 1 s Cor( 2s) 1.99999 -9.94822 3 Cl 1 s Val( 3s) 1.81043 -0.91986 4 Cl 1 s Ryd( 4s) 0.00719 2.57684 5 Cl 1 s Ryd( 5s) 0.00001 4.36112 6 Cl 1 px Cor( 2p) 1.99998 -7.59097 7 Cl 1 px Val( 3p) 0.90689 -0.41240 8 Cl 1 px Ryd( 4p) 0.00861 0.51097 9 Cl 1 py Cor( 2p) 1.99998 -7.59097 10 Cl 1 py Val( 3p) 0.90689 -0.41240 11 Cl 1 py Ryd( 4p) 0.00861 0.51097 12 Cl 1 pz Cor( 2p) 1.99998 -7.58452 13 Cl 1 pz Val( 3p) 1.21527 -0.45697 14 Cl 1 pz Ryd( 4p) 0.01229 0.40886 15 Cl 1 dxy Ryd( 3d) 0.01841 0.68389 16 Cl 1 dxz Ryd( 3d) 0.01506 0.69038 17 Cl 1 dyz Ryd( 3d) 0.01506 0.69038 18 Cl 1 dx2y2 Ryd( 3d) 0.03623 0.92499 19 Cl 1 dz2 Ryd( 3d) 0.03337 0.88792 20 F 2 s Cor( 1s) 2.00000 -24.74116 21 F 2 s Val( 2s) 1.95575 -1.14219 22 F 2 s Ryd( 3s) 0.00086 1.75324 23 F 2 s Ryd( 4s) 0.00022 3.61756 24 F 2 px Val( 2p) 1.96143 -0.43803 25 F 2 px Ryd( 3p) 0.00056 1.26919 26 F 2 py Val( 2p) 1.53211 -0.44087 27 F 2 py Ryd( 3p) 0.00034 1.80330 28 F 2 pz Val( 2p) 1.95932 -0.43889 29 F 2 pz Ryd( 3p) 0.00035 1.26757 30 F 2 dxy Ryd( 3d) 0.00167 1.85082 31 F 2 dxz Ryd( 3d) 0.00005 1.80635 32 F 2 dyz Ryd( 3d) 0.00159 1.85709 33 F 2 dx2y2 Ryd( 3d) 0.00208 2.05753 34 F 2 dz2 Ryd( 3d) 0.00073 1.91308 35 F 3 s Cor( 1s) 2.00000 -24.74116 36 F 3 s Val( 2s) 1.95575 -1.14219 37 F 3 s Ryd( 3s) 0.00086 1.75324 38 F 3 s Ryd( 4s) 0.00022 3.61756 39 F 3 px Val( 2p) 1.53211 -0.44087 40 F 3 px Ryd( 3p) 0.00034 1.80330 41 F 3 py Val( 2p) 1.96143 -0.43803 42 F 3 py Ryd( 3p) 0.00056 1.26919 43 F 3 pz Val( 2p) 1.95932 -0.43889 44 F 3 pz Ryd( 3p) 0.00035 1.26757 45 F 3 dxy Ryd( 3d) 0.00167 1.85082 46 F 3 dxz Ryd( 3d) 0.00159 1.85709 47 F 3 dyz Ryd( 3d) 0.00005 1.80635 48 F 3 dx2y2 Ryd( 3d) 0.00208 2.05753 49 F 3 dz2 Ryd( 3d) 0.00073 1.91308 50 F 4 s Cor( 1s) 2.00000 -24.74116 51 F 4 s Val( 2s) 1.95575 -1.14219 52 F 4 s Ryd( 3s) 0.00086 1.75324 53 F 4 s Ryd( 4s) 0.00022 3.61756 54 F 4 px Val( 2p) 1.53211 -0.44087 55 F 4 px Ryd( 3p) 0.00034 1.80330 56 F 4 py Val( 2p) 1.96143 -0.43803 57 F 4 py Ryd( 3p) 0.00056 1.26919 58 F 4 pz Val( 2p) 1.95932 -0.43889 59 F 4 pz Ryd( 3p) 0.00035 1.26757 60 F 4 dxy Ryd( 3d) 0.00167 1.85082 61 F 4 dxz Ryd( 3d) 0.00159 1.85709 62 F 4 dyz Ryd( 3d) 0.00005 1.80635 63 F 4 dx2y2 Ryd( 3d) 0.00208 2.05753 64 F 4 dz2 Ryd( 3d) 0.00073 1.91308 65 F 5 s Cor( 1s) 2.00000 -24.74116 66 F 5 s Val( 2s) 1.95575 -1.14219 67 F 5 s Ryd( 3s) 0.00086 1.75324 68 F 5 s Ryd( 4s) 0.00022 3.61756 69 F 5 px Val( 2p) 1.96143 -0.43803 70 F 5 px Ryd( 3p) 0.00056 1.26919 71 F 5 py Val( 2p) 1.53211 -0.44087 72 F 5 py Ryd( 3p) 0.00034 1.80330 73 F 5 pz Val( 2p) 1.95932 -0.43889 74 F 5 pz Ryd( 3p) 0.00035 1.26757 75 F 5 dxy Ryd( 3d) 0.00167 1.85082 76 F 5 dxz Ryd( 3d) 0.00005 1.80635 77 F 5 dyz Ryd( 3d) 0.00159 1.85709 78 F 5 dx2y2 Ryd( 3d) 0.00208 2.05753 79 F 5 dz2 Ryd( 3d) 0.00073 1.91308 80 F 6 s Cor( 1s) 2.00000 -24.79158 81 F 6 s Val( 2s) 1.95719 -1.18457 82 F 6 s Ryd( 3s) 0.00513 1.72917 83 F 6 s Ryd( 4s) 0.00019 3.49082 84 F 6 px Val( 2p) 1.97189 -0.48037 85 F 6 px Ryd( 3p) 0.00074 1.24733 86 F 6 py Val( 2p) 1.97189 -0.48037 87 F 6 py Ryd( 3p) 0.00074 1.24733 88 F 6 pz Val( 2p) 1.42100 -0.48321 89 F 6 pz Ryd( 3p) 0.00090 1.90835 90 F 6 dxy Ryd( 3d) 0.00008 1.77185 91 F 6 dxz Ryd( 3d) 0.00207 1.82523 92 F 6 dyz Ryd( 3d) 0.00207 1.82523 93 F 6 dx2y2 Ryd( 3d) 0.00010 1.82741 94 F 6 dz2 Ryd( 3d) 0.00352 2.13793 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 2.00572 9.99994 4.83948 0.15486 14.99428 F 2 -0.41705 2.00000 7.40861 0.00845 9.41705 F 3 -0.41705 2.00000 7.40861 0.00845 9.41705 F 4 -0.41705 2.00000 7.40861 0.00845 9.41705 F 5 -0.41705 2.00000 7.40861 0.00845 9.41705 F 6 -0.33752 2.00000 7.32199 0.01553 9.33752 ==================================================================== * Total * 0.00000 19.99993 41.79589 0.20417 62.00000 Natural Population --------------------------------------------------------- Core 19.99993 ( 99.9997% of 20) Valence 41.79589 ( 99.5140% of 42) Natural Minimal Basis 61.79583 ( 99.6707% of 62) Natural Rydberg Basis 0.20417 ( 0.3293% of 62) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.81)3p( 3.03)4s( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 3 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2s( 1.96)2p( 5.36)3s( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 58.98406 3.01594 10 0 0 21 5 5 2 2 1.84 60.37312 1.62688 10 4 0 17 1 5 3 2 1.81 60.80978 1.19022 10 5 0 16 0 5 4 2 1.80 60.80978 1.19022 10 5 0 16 0 5 5 2 1.65 60.80978 1.19022 10 5 0 16 0 5 6 2 1.49 59.59961 2.40039 10 1 0 20 0 3 7 2 1.81 60.80978 1.19022 10 5 0 16 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99993 (100.000% of 20) Valence Lewis 40.80984 ( 97.166% of 42) ================== ============================= Total Lewis 60.80978 ( 98.080% of 62) ----------------------------------------------------- Valence non-Lewis 1.10125 ( 1.776% of 62) Rydberg non-Lewis 0.08897 ( 0.144% of 62) ================== ============================= Total non-Lewis 1.19022 ( 1.920% of 62) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (1.99999) 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 3. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.99998) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) 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 7. (2.00000) CR ( 1) F 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 8. (2.00000) CR ( 1) F 4 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 9. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) F 6 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 11. (1.99803) LP ( 1)Cl 1 s( 80.68%)p 0.24( 19.27%)d 0.00( 0.05%) 0.0000 0.0000 0.8981 0.0157 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4379 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0233 12. (1.99808) LP ( 1) F 2 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.9344 0.0000 -0.0011 0.0000 0.0000 0.2705 -0.0051 -0.2317 0.0002 0.0000 0.0000 0.0060 -0.0013 -0.0010 13. (1.96288) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0022 0.0000 0.0000 0.0000 14. (1.95890) LP ( 3) F 2 s( 4.71%)p20.22( 95.22%)d 0.01( 0.07%) 0.0000 0.2170 -0.0038 -0.0010 0.0000 0.0000 0.0838 0.0021 0.9722 -0.0004 0.0000 0.0000 -0.0263 0.0013 0.0033 15. (1.99808) LP ( 1) F 3 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.9344 0.0000 -0.0011 -0.2705 0.0051 0.0000 0.0000 -0.2317 0.0002 0.0000 -0.0060 0.0000 0.0013 -0.0010 16. (1.96288) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0270 0.0000 0.0022 0.0000 0.0000 17. (1.95890) LP ( 3) F 3 s( 4.71%)p20.22( 95.22%)d 0.01( 0.07%) 0.0000 0.2170 -0.0038 -0.0010 -0.0838 -0.0021 0.0000 0.0000 0.9722 -0.0004 0.0000 0.0263 0.0000 -0.0013 0.0033 18. (1.99808) LP ( 1) F 4 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.9344 0.0000 -0.0011 0.2705 -0.0051 0.0000 0.0000 -0.2317 0.0002 0.0000 0.0060 0.0000 0.0013 -0.0010 19. (1.96288) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 -0.0270 0.0000 0.0022 0.0000 0.0000 20. (1.95890) LP ( 3) F 4 s( 4.71%)p20.22( 95.22%)d 0.01( 0.07%) 0.0000 0.2170 -0.0038 -0.0010 0.0838 0.0021 0.0000 0.0000 0.9722 -0.0004 0.0000 -0.0263 0.0000 -0.0013 0.0033 21. (1.99808) LP ( 1) F 5 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.9344 0.0000 -0.0011 0.0000 0.0000 -0.2705 0.0051 -0.2317 0.0002 0.0000 0.0000 -0.0060 -0.0013 -0.0010 22. (1.96288) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0270 0.0022 0.0000 0.0000 0.0000 23. (1.95890) LP ( 3) F 5 s( 4.71%)p20.22( 95.22%)d 0.01( 0.07%) 0.0000 0.2170 -0.0038 -0.0010 0.0000 0.0000 -0.0838 -0.0021 0.9722 -0.0004 0.0000 0.0000 0.0263 0.0013 0.0033 24. (1.99807) LP ( 1) F 6 s( 93.41%)p 0.07( 6.59%)d 0.00( 0.00%) 0.0000 0.9665 0.0001 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.2567 0.0051 0.0000 0.0000 0.0000 0.0000 0.0026 25. (1.97368) LP ( 2) F 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 0.0000 26. (1.97368) LP ( 3) F 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 27. (1.84177) BD ( 1)Cl 1- F 2 ( 21.37%) 0.4623*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 0.1438 -0.1001 -0.0021 0.0000 0.0000 0.0000 0.0000 0.7060 0.0278 0.0000 -0.2618 0.1525 0.0000 0.0000 -0.0271 -0.5000 -0.3571 ( 78.63%) 0.8867* F 2 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 0.2822 -0.0010 0.0057 0.0000 0.0000 -0.9582 -0.0025 0.0197 0.0032 0.0000 0.0000 -0.0020 -0.0363 -0.0216 28. (1.84177) BD ( 1)Cl 1- F 3 ( 21.37%) 0.4623*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 0.1438 -0.1001 -0.0021 0.0000 -0.7060 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.2618 0.1525 0.0000 0.0271 0.0000 0.5000 -0.3571 ( 78.63%) 0.8867* F 3 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 0.2822 -0.0010 0.0057 0.9582 0.0025 0.0000 0.0000 0.0197 0.0032 0.0000 0.0020 0.0000 0.0363 -0.0216 29. (1.84177) BD ( 1)Cl 1- F 4 ( 21.37%) 0.4623*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 0.1438 -0.1001 -0.0021 0.0000 0.7060 0.0278 0.0000 0.0000 0.0000 0.0000 -0.2618 0.1525 0.0000 -0.0271 0.0000 0.5000 -0.3571 ( 78.63%) 0.8867* F 4 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 0.2822 -0.0010 0.0057 -0.9582 -0.0025 0.0000 0.0000 0.0197 0.0032 0.0000 -0.0020 0.0000 0.0363 -0.0216 30. (1.84177) BD ( 1)Cl 1- F 5 ( 21.37%) 0.4623*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 0.1438 -0.1001 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.7060 -0.0278 0.0000 -0.2618 0.1525 0.0000 0.0000 0.0271 -0.5000 -0.3571 ( 78.63%) 0.8867* F 5 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 0.2822 -0.0010 0.0057 0.0000 0.0000 0.9582 0.0025 0.0197 0.0032 0.0000 0.0000 0.0020 -0.0363 -0.0216 31. (1.81989) BD ( 1)Cl 1- F 6 ( 27.55%) 0.5248*Cl 1 s( 11.45%)p 5.09( 58.31%)d 2.64( 30.24%) 0.0000 0.0000 0.3317 0.0665 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7279 -0.2309 0.0000 0.0000 0.0000 0.0000 0.5499 ( 72.45%) 0.8512* F 6 s( 6.60%)p14.11( 93.15%)d 0.04( 0.24%) 0.0000 0.2562 -0.0191 0.0051 0.0000 0.0000 0.0000 0.0000 0.9652 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0494 ---------------- non-Lewis ---------------------------------------------------- 32. (0.21663) BD*( 1)Cl 1- F 2 ( 78.63%) 0.8867*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 -0.1438 0.1001 0.0021 0.0000 0.0000 0.0000 0.0000 -0.7060 -0.0278 0.0000 0.2618 -0.1525 0.0000 0.0000 0.0271 0.5000 0.3571 ( 21.37%) -0.4623* F 2 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 -0.2822 0.0010 -0.0057 0.0000 0.0000 0.9582 0.0025 -0.0197 -0.0032 0.0000 0.0000 0.0020 0.0363 0.0216 33. (0.21663) BD*( 1)Cl 1- F 3 ( 78.63%) 0.8867*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 -0.1438 0.1001 0.0021 0.0000 0.7060 0.0278 0.0000 0.0000 0.0000 0.0000 0.2618 -0.1525 0.0000 -0.0271 0.0000 -0.5000 0.3571 ( 21.37%) -0.4623* F 3 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 -0.2822 0.0010 -0.0057 -0.9582 -0.0025 0.0000 0.0000 -0.0197 -0.0032 0.0000 -0.0020 0.0000 -0.0363 0.0216 34. (0.21663) BD*( 1)Cl 1- F 4 ( 78.63%) 0.8867*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 -0.1438 0.1001 0.0021 0.0000 -0.7060 -0.0278 0.0000 0.0000 0.0000 0.0000 0.2618 -0.1525 0.0000 0.0271 0.0000 -0.5000 0.3571 ( 21.37%) -0.4623* F 4 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 -0.2822 0.0010 -0.0057 0.9582 0.0025 0.0000 0.0000 -0.0197 -0.0032 0.0000 0.0020 0.0000 -0.0363 0.0216 35. (0.21663) BD*( 1)Cl 1- F 5 ( 78.63%) 0.8867*Cl 1 s( 3.07%)p19.24( 59.11%)d12.32( 37.82%) 0.0000 0.0000 -0.1438 0.1001 0.0021 0.0000 0.0000 0.0000 0.0000 0.7060 0.0278 0.0000 0.2618 -0.1525 0.0000 0.0000 -0.0271 0.5000 0.3571 ( 21.37%) -0.4623* F 5 s( 7.97%)p11.53( 91.86%)d 0.02( 0.18%) 0.0000 -0.2822 0.0010 -0.0057 0.0000 0.0000 -0.9582 -0.0025 -0.0197 -0.0032 0.0000 0.0000 -0.0020 0.0363 0.0216 36. (0.23473) BD*( 1)Cl 1- F 6 ( 72.45%) 0.8512*Cl 1 s( 11.45%)p 5.09( 58.31%)d 2.64( 30.24%) 0.0000 0.0000 0.3317 0.0665 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7279 -0.2309 0.0000 0.0000 0.0000 0.0000 0.5499 ( 27.55%) -0.5248* F 6 s( 6.60%)p14.11( 93.15%)d 0.04( 0.24%) 0.0000 0.2562 -0.0191 0.0051 0.0000 0.0000 0.0000 0.0000 0.9652 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0494 37. (0.01841) RY ( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.01503) RY ( 2)Cl 1 s( 0.00%)p 1.00( 14.04%)d 6.12( 85.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9272 0.0000 0.0000 0.0000 39. (0.01503) RY ( 3)Cl 1 s( 0.00%)p 1.00( 14.04%)d 6.12( 85.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3713 0.0000 0.0000 0.0000 0.0000 0.0000 0.9272 0.0000 0.0000 40. (0.00748) RY ( 4)Cl 1 s( 0.00%)p 1.00( 86.11%)d 0.16( 13.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9277 0.0000 0.0000 0.0000 0.0000 0.0000 0.3727 0.0000 0.0000 41. (0.00748) RY ( 5)Cl 1 s( 0.00%)p 1.00( 86.11%)d 0.16( 13.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3727 0.0000 0.0000 0.0000 42. (0.00572) RY ( 6)Cl 1 s( 21.34%)p 3.37( 71.99%)d 0.31( 6.68%) 0.0000 0.0000 0.0242 0.4607 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.8482 0.0000 0.0000 0.0000 0.0000 0.2584 43. (0.00020) RY ( 7)Cl 1 s( 74.28%)p 0.18( 13.71%)d 0.16( 12.01%) 0.0000 0.0000 0.0119 0.8605 -0.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0622 -0.3650 0.0000 0.0000 0.0000 0.0000 -0.3465 44. (0.00000) RY ( 8)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 45. (0.00108) RY ( 1) F 2 s( 78.01%)p 0.27( 20.80%)d 0.02( 1.19%) 0.0000 0.0000 0.8830 -0.0205 0.0000 0.0000 -0.0041 -0.4450 0.0058 -0.0998 0.0000 0.0000 0.0516 0.0579 0.0764 46. (0.00073) RY ( 2) F 2 s( 0.00%)p 1.00( 73.39%)d 0.36( 26.61%) 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8566 0.0000 0.0000 0.0000 0.0000 -0.5148 -0.0327 0.0000 0.0000 0.0000 47. (0.00039) RY ( 3) F 2 s( 7.84%)p10.59( 83.02%)d 1.17( 9.14%) 0.0000 -0.0008 0.0621 0.2731 0.0000 0.0000 0.0023 -0.1210 -0.0039 0.9031 0.0000 0.0000 -0.2002 0.1628 -0.1574 48. (0.00020) RY ( 4) F 2 s( 56.51%)p 0.09( 5.31%)d 0.68( 38.18%) 0.0000 -0.0004 -0.1429 0.7380 0.0000 0.0000 0.0019 -0.2116 0.0168 -0.0899 0.0000 0.0000 0.6115 -0.0036 0.0888 49. (0.00015) RY ( 5) F 2 s( 10.87%)p 1.01( 10.99%)d 7.19( 78.14%) 0.0000 -0.0096 -0.0870 0.3178 0.0000 0.0000 0.0261 -0.3085 -0.0133 -0.1179 0.0000 0.0000 -0.5372 -0.7010 0.0373 50. (0.00007) RY ( 6) F 2 s( 0.00%)p 1.00( 24.31%)d 3.11( 75.69%) 51. (0.00003) RY ( 7) F 2 s( 12.21%)p 1.33( 16.19%)d 5.86( 71.60%) 52. (0.00004) RY ( 8) F 2 s( 0.00%)p 1.00( 2.37%)d41.20( 97.63%) 53. (0.00002) RY ( 9) F 2 s( 2.89%)p 1.64( 4.74%)d32.01( 92.37%) 54. (0.00000) RY (10) F 2 s( 31.69%)p 1.87( 59.18%)d 0.29( 9.13%) 55. (0.00108) RY ( 1) F 3 s( 78.01%)p 0.27( 20.80%)d 0.02( 1.19%) 0.0000 0.0000 0.8830 -0.0205 0.0041 0.4450 0.0000 0.0000 0.0058 -0.0998 0.0000 -0.0516 0.0000 -0.0579 0.0764 56. (0.00073) RY ( 2) F 3 s( 0.00%)p 1.00( 73.39%)d 0.36( 26.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8566 0.0000 0.0000 0.5148 0.0000 -0.0327 0.0000 0.0000 57. (0.00039) RY ( 3) F 3 s( 7.84%)p10.59( 83.02%)d 1.17( 9.14%) 0.0000 -0.0008 0.0621 0.2731 -0.0023 0.1210 0.0000 0.0000 -0.0039 0.9031 0.0000 0.2002 0.0000 -0.1628 -0.1574 58. (0.00020) RY ( 4) F 3 s( 56.51%)p 0.09( 5.31%)d 0.68( 38.18%) 0.0000 -0.0004 -0.1429 0.7380 -0.0019 0.2116 0.0000 0.0000 0.0168 -0.0899 0.0000 -0.6115 0.0000 0.0036 0.0888 59. (0.00015) RY ( 5) F 3 s( 10.87%)p 1.01( 10.99%)d 7.19( 78.14%) 0.0000 -0.0096 -0.0870 0.3178 -0.0261 0.3085 0.0000 0.0000 -0.0133 -0.1179 0.0000 0.5372 0.0000 0.7010 0.0373 60. (0.00007) RY ( 6) F 3 s( 0.00%)p 1.00( 24.31%)d 3.11( 75.69%) 61. (0.00004) RY ( 7) F 3 s( 0.00%)p 1.00( 2.37%)d41.20( 97.63%) 62. (0.00003) RY ( 8) F 3 s( 12.21%)p 1.33( 16.19%)d 5.86( 71.60%) 63. (0.00002) RY ( 9) F 3 s( 2.89%)p 1.64( 4.74%)d32.01( 92.37%) 64. (0.00000) RY (10) F 3 s( 31.69%)p 1.87( 59.18%)d 0.29( 9.13%) 65. (0.00108) RY ( 1) F 4 s( 78.01%)p 0.27( 20.80%)d 0.02( 1.19%) 0.0000 0.0000 0.8830 -0.0205 -0.0041 -0.4450 0.0000 0.0000 0.0058 -0.0998 0.0000 0.0516 0.0000 -0.0579 0.0764 66. (0.00073) RY ( 2) F 4 s( 0.00%)p 1.00( 73.39%)d 0.36( 26.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8566 0.0000 0.0000 -0.5148 0.0000 -0.0327 0.0000 0.0000 67. (0.00039) RY ( 3) F 4 s( 7.84%)p10.59( 83.02%)d 1.17( 9.14%) 0.0000 -0.0008 0.0621 0.2731 0.0023 -0.1210 0.0000 0.0000 -0.0039 0.9031 0.0000 -0.2002 0.0000 -0.1628 -0.1574 68. (0.00020) RY ( 4) F 4 s( 56.51%)p 0.09( 5.31%)d 0.68( 38.18%) 0.0000 -0.0004 -0.1429 0.7380 0.0019 -0.2116 0.0000 0.0000 0.0168 -0.0899 0.0000 0.6115 0.0000 0.0036 0.0888 69. (0.00015) RY ( 5) F 4 s( 10.87%)p 1.01( 10.99%)d 7.19( 78.14%) 0.0000 -0.0096 -0.0870 0.3178 0.0261 -0.3085 0.0000 0.0000 -0.0133 -0.1179 0.0000 -0.5372 0.0000 0.7010 0.0373 70. (0.00007) RY ( 6) F 4 s( 0.00%)p 1.00( 24.31%)d 3.11( 75.69%) 71. (0.00004) RY ( 7) F 4 s( 0.00%)p 1.00( 2.37%)d41.20( 97.63%) 72. (0.00003) RY ( 8) F 4 s( 12.21%)p 1.33( 16.19%)d 5.86( 71.60%) 73. (0.00002) RY ( 9) F 4 s( 2.89%)p 1.64( 4.74%)d32.01( 92.37%) 74. (0.00000) RY (10) F 4 s( 31.69%)p 1.87( 59.18%)d 0.29( 9.13%) 75. (0.00108) RY ( 1) F 5 s( 78.01%)p 0.27( 20.80%)d 0.02( 1.19%) 0.0000 0.0000 0.8830 -0.0205 0.0000 0.0000 0.0041 0.4450 0.0058 -0.0998 0.0000 0.0000 -0.0516 0.0579 0.0764 76. (0.00073) RY ( 2) F 5 s( 0.00%)p 1.00( 73.39%)d 0.36( 26.61%) 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8566 0.0000 0.0000 0.0000 0.0000 0.5148 -0.0327 0.0000 0.0000 0.0000 77. (0.00039) RY ( 3) F 5 s( 7.84%)p10.59( 83.02%)d 1.17( 9.14%) 0.0000 -0.0008 0.0621 0.2731 0.0000 0.0000 -0.0023 0.1210 -0.0039 0.9031 0.0000 0.0000 0.2002 0.1628 -0.1574 78. (0.00020) RY ( 4) F 5 s( 56.51%)p 0.09( 5.31%)d 0.68( 38.18%) 0.0000 -0.0004 -0.1429 0.7380 0.0000 0.0000 -0.0019 0.2116 0.0168 -0.0899 0.0000 0.0000 -0.6115 -0.0036 0.0888 79. (0.00015) RY ( 5) F 5 s( 10.87%)p 1.01( 10.99%)d 7.19( 78.14%) 0.0000 -0.0096 -0.0870 0.3178 0.0000 0.0000 -0.0261 0.3085 -0.0133 -0.1179 0.0000 0.0000 0.5372 -0.7010 0.0373 80. (0.00007) RY ( 6) F 5 s( 0.00%)p 1.00( 24.31%)d 3.11( 75.69%) 81. (0.00003) RY ( 7) F 5 s( 12.21%)p 1.33( 16.19%)d 5.86( 71.60%) 82. (0.00004) RY ( 8) F 5 s( 0.00%)p 1.00( 2.37%)d41.20( 97.63%) 83. (0.00002) RY ( 9) F 5 s( 2.89%)p 1.64( 4.74%)d32.01( 92.37%) 84. (0.00000) RY (10) F 5 s( 31.69%)p 1.87( 59.18%)d 0.29( 9.13%) 85. (0.00641) RY ( 1) F 6 s( 87.11%)p 0.15( 12.89%)d 0.00( 0.00%) 0.0000 0.0027 0.9332 0.0135 0.0000 0.0000 0.0000 0.0000 0.0180 0.3586 0.0000 0.0000 0.0000 0.0000 0.0055 86. (0.00092) RY ( 2) F 6 s( 0.00%)p 1.00( 77.13%)d 0.30( 22.87%) 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8782 0.0000 0.0000 0.0000 0.0000 0.0000 0.4782 0.0000 0.0000 0.0000 87. (0.00092) RY ( 3) F 6 s( 0.00%)p 1.00( 77.13%)d 0.30( 22.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8782 0.0000 0.0000 0.0000 0.0000 0.4782 0.0000 0.0000 88. (0.00021) RY ( 4) F 6 s( 63.87%)p 0.39( 24.68%)d 0.18( 11.45%) 0.0000 -0.0085 -0.2034 0.7728 0.0000 0.0000 0.0000 0.0000 -0.0224 0.4963 0.0000 0.0000 0.0000 0.0000 0.3383 89. (0.00010) RY ( 5) F 6 s( 0.00%)p 1.00( 22.96%)d 3.36( 77.04%) 0.0000 0.0000 0.0000 0.0000 -0.0271 -0.4784 0.0000 0.0000 0.0000 0.0000 0.0000 0.8777 0.0000 0.0000 0.0000 90. (0.00010) RY ( 6) F 6 s( 0.00%)p 1.00( 22.96%)d 3.36( 77.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0271 -0.4784 0.0000 0.0000 0.0000 0.0000 0.8777 0.0000 0.0000 91. (0.00010) RY ( 7) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 92. (0.00008) RY ( 8) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00002) RY ( 9) F 6 s( 15.82%)p 0.01( 0.17%)d 5.31( 84.01%) 94. (0.00000) RY (10) F 6 s( 33.19%)p 1.88( 62.51%)d 0.13( 4.30%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 2) F 2 -- -- 90.0 180.2 -- -- -- -- 14. LP ( 3) F 2 -- -- 4.0 90.0 -- -- -- -- 16. LP ( 2) F 3 -- -- 90.0 270.2 -- -- -- -- 17. LP ( 3) F 3 -- -- 4.0 180.0 -- -- -- -- 19. LP ( 2) F 4 -- -- 90.0 269.8 -- -- -- -- 20. LP ( 3) F 4 -- -- 4.0 0.0 -- -- -- -- 22. LP ( 2) F 5 -- -- 90.0 179.8 -- -- -- -- 23. LP ( 3) F 5 -- -- 4.0 270.0 -- -- -- -- 25. LP ( 2) F 6 -- -- 89.8 0.0 -- -- -- -- 26. LP ( 3) F 6 -- -- 89.8 90.0 -- -- -- -- 27. BD ( 1)Cl 1- F 2 94.4 90.0 92.8 90.0 1.6 88.9 270.0 3.3 28. BD ( 1)Cl 1- F 3 94.4 180.0 92.8 180.0 1.6 88.9 0.0 3.3 29. BD ( 1)Cl 1- F 4 94.4 0.0 92.8 0.0 1.6 88.9 180.0 3.3 30. BD ( 1)Cl 1- F 5 94.4 270.0 92.8 270.0 1.6 88.9 90.0 3.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1)Cl 1 36. BD*( 1)Cl 1- F 6 6.36 0.95 0.069 11. LP ( 1)Cl 1 45. RY ( 1) F 2 0.67 3.07 0.040 11. LP ( 1)Cl 1 55. RY ( 1) F 3 0.67 3.07 0.040 11. LP ( 1)Cl 1 65. RY ( 1) F 4 0.67 3.07 0.040 11. LP ( 1)Cl 1 75. RY ( 1) F 5 0.67 3.07 0.040 12. LP ( 1) F 2 35. BD*( 1)Cl 1- F 5 4.42 1.25 0.066 12. LP ( 1) F 2 40. RY ( 4)Cl 1 1.63 1.62 0.046 13. LP ( 2) F 2 33. BD*( 1)Cl 1- F 3 2.53 0.65 0.036 13. LP ( 2) F 2 34. BD*( 1)Cl 1- F 4 2.53 0.65 0.036 13. LP ( 2) F 2 37. RY ( 1)Cl 1 2.92 1.12 0.051 13. LP ( 2) F 2 41. RY ( 5)Cl 1 0.50 1.02 0.020 14. LP ( 3) F 2 35. BD*( 1)Cl 1- F 5 2.38 0.68 0.036 14. LP ( 3) F 2 36. BD*( 1)Cl 1- F 6 1.70 0.57 0.028 14. LP ( 3) F 2 39. RY ( 3)Cl 1 3.40 1.09 0.054 15. LP ( 1) F 3 34. BD*( 1)Cl 1- F 4 4.42 1.25 0.066 15. LP ( 1) F 3 41. RY ( 5)Cl 1 1.63 1.62 0.046 16. LP ( 2) F 3 32. BD*( 1)Cl 1- F 2 2.53 0.65 0.036 16. LP ( 2) F 3 35. BD*( 1)Cl 1- F 5 2.53 0.65 0.036 16. LP ( 2) F 3 37. RY ( 1)Cl 1 2.92 1.12 0.051 16. LP ( 2) F 3 40. RY ( 4)Cl 1 0.50 1.02 0.020 17. LP ( 3) F 3 34. BD*( 1)Cl 1- F 4 2.38 0.68 0.036 17. LP ( 3) F 3 36. BD*( 1)Cl 1- F 6 1.70 0.57 0.028 17. LP ( 3) F 3 38. RY ( 2)Cl 1 3.40 1.09 0.054 18. LP ( 1) F 4 33. BD*( 1)Cl 1- F 3 4.42 1.25 0.066 18. LP ( 1) F 4 41. RY ( 5)Cl 1 1.63 1.62 0.046 19. LP ( 2) F 4 32. BD*( 1)Cl 1- F 2 2.53 0.65 0.036 19. LP ( 2) F 4 35. BD*( 1)Cl 1- F 5 2.53 0.65 0.036 19. LP ( 2) F 4 37. RY ( 1)Cl 1 2.92 1.12 0.051 19. LP ( 2) F 4 40. RY ( 4)Cl 1 0.50 1.02 0.020 20. LP ( 3) F 4 33. BD*( 1)Cl 1- F 3 2.38 0.68 0.036 20. LP ( 3) F 4 36. BD*( 1)Cl 1- F 6 1.70 0.57 0.028 20. LP ( 3) F 4 38. RY ( 2)Cl 1 3.40 1.09 0.054 21. LP ( 1) F 5 32. BD*( 1)Cl 1- F 2 4.42 1.25 0.066 21. LP ( 1) F 5 40. RY ( 4)Cl 1 1.63 1.62 0.046 22. LP ( 2) F 5 33. BD*( 1)Cl 1- F 3 2.53 0.65 0.036 22. LP ( 2) F 5 34. BD*( 1)Cl 1- F 4 2.53 0.65 0.036 22. LP ( 2) F 5 37. RY ( 1)Cl 1 2.92 1.12 0.051 22. LP ( 2) F 5 41. RY ( 5)Cl 1 0.50 1.02 0.020 23. LP ( 3) F 5 32. BD*( 1)Cl 1- F 2 2.38 0.68 0.036 23. LP ( 3) F 5 36. BD*( 1)Cl 1- F 6 1.70 0.57 0.028 23. LP ( 3) F 5 39. RY ( 3)Cl 1 3.40 1.09 0.054 24. LP ( 1) F 6 32. BD*( 1)Cl 1- F 2 1.15 1.33 0.035 24. LP ( 1) F 6 33. BD*( 1)Cl 1- F 3 1.15 1.33 0.035 24. LP ( 1) F 6 34. BD*( 1)Cl 1- F 4 1.15 1.33 0.035 24. LP ( 1) F 6 35. BD*( 1)Cl 1- F 5 1.15 1.33 0.035 24. LP ( 1) F 6 42. RY ( 6)Cl 1 1.71 2.18 0.054 25. LP ( 2) F 6 33. BD*( 1)Cl 1- F 3 2.44 0.69 0.037 25. LP ( 2) F 6 34. BD*( 1)Cl 1- F 4 2.44 0.69 0.037 25. LP ( 2) F 6 38. RY ( 2)Cl 1 2.15 1.10 0.043 25. LP ( 2) F 6 41. RY ( 5)Cl 1 1.22 1.06 0.032 26. LP ( 3) F 6 32. BD*( 1)Cl 1- F 2 2.44 0.69 0.037 26. LP ( 3) F 6 35. BD*( 1)Cl 1- F 5 2.44 0.69 0.037 26. LP ( 3) F 6 39. RY ( 3)Cl 1 2.15 1.10 0.043 26. LP ( 3) F 6 40. RY ( 4)Cl 1 1.22 1.06 0.032 27. BD ( 1)Cl 1- F 2 32. BD*( 1)Cl 1- F 2 13.43 0.81 0.093 27. BD ( 1)Cl 1- F 2 33. BD*( 1)Cl 1- F 3 6.56 0.81 0.065 27. BD ( 1)Cl 1- F 2 34. BD*( 1)Cl 1- F 4 6.56 0.81 0.065 27. BD ( 1)Cl 1- F 2 35. BD*( 1)Cl 1- F 5 110.53 0.81 0.268 27. BD ( 1)Cl 1- F 2 36. BD*( 1)Cl 1- F 6 34.43 0.70 0.139 27. BD ( 1)Cl 1- F 2 42. RY ( 6)Cl 1 2.22 1.66 0.054 27. BD ( 1)Cl 1- F 2 49. RY ( 5) F 2 0.77 2.64 0.040 27. BD ( 1)Cl 1- F 2 55. RY ( 1) F 3 1.42 2.83 0.057 27. BD ( 1)Cl 1- F 2 65. RY ( 1) F 4 1.42 2.83 0.057 27. BD ( 1)Cl 1- F 2 79. RY ( 5) F 5 1.01 2.64 0.046 27. BD ( 1)Cl 1- F 2 85. RY ( 1) F 6 6.58 2.86 0.122 27. BD ( 1)Cl 1- F 2 93. RY ( 9) F 6 1.19 3.08 0.054 28. BD ( 1)Cl 1- F 3 32. BD*( 1)Cl 1- F 2 6.56 0.81 0.065 28. BD ( 1)Cl 1- F 3 33. BD*( 1)Cl 1- F 3 13.43 0.81 0.093 28. BD ( 1)Cl 1- F 3 34. BD*( 1)Cl 1- F 4 110.53 0.81 0.268 28. BD ( 1)Cl 1- F 3 35. BD*( 1)Cl 1- F 5 6.56 0.81 0.065 28. BD ( 1)Cl 1- F 3 36. BD*( 1)Cl 1- F 6 34.43 0.70 0.139 28. BD ( 1)Cl 1- F 3 42. RY ( 6)Cl 1 2.22 1.66 0.054 28. BD ( 1)Cl 1- F 3 45. RY ( 1) F 2 1.42 2.83 0.057 28. BD ( 1)Cl 1- F 3 59. RY ( 5) F 3 0.77 2.64 0.040 28. BD ( 1)Cl 1- F 3 69. RY ( 5) F 4 1.01 2.64 0.046 28. BD ( 1)Cl 1- F 3 75. RY ( 1) F 5 1.42 2.83 0.057 28. BD ( 1)Cl 1- F 3 85. RY ( 1) F 6 6.58 2.86 0.122 28. BD ( 1)Cl 1- F 3 93. RY ( 9) F 6 1.19 3.08 0.054 29. BD ( 1)Cl 1- F 4 32. BD*( 1)Cl 1- F 2 6.56 0.81 0.065 29. BD ( 1)Cl 1- F 4 33. BD*( 1)Cl 1- F 3 110.53 0.81 0.268 29. BD ( 1)Cl 1- F 4 34. BD*( 1)Cl 1- F 4 13.43 0.81 0.093 29. BD ( 1)Cl 1- F 4 35. BD*( 1)Cl 1- F 5 6.56 0.81 0.065 29. BD ( 1)Cl 1- F 4 36. BD*( 1)Cl 1- F 6 34.43 0.70 0.139 29. BD ( 1)Cl 1- F 4 42. RY ( 6)Cl 1 2.22 1.66 0.054 29. BD ( 1)Cl 1- F 4 45. RY ( 1) F 2 1.42 2.83 0.057 29. BD ( 1)Cl 1- F 4 59. RY ( 5) F 3 1.01 2.64 0.046 29. BD ( 1)Cl 1- F 4 69. RY ( 5) F 4 0.77 2.64 0.040 29. BD ( 1)Cl 1- F 4 75. RY ( 1) F 5 1.42 2.83 0.057 29. BD ( 1)Cl 1- F 4 85. RY ( 1) F 6 6.58 2.86 0.122 29. BD ( 1)Cl 1- F 4 93. RY ( 9) F 6 1.19 3.08 0.054 30. BD ( 1)Cl 1- F 5 32. BD*( 1)Cl 1- F 2 110.53 0.81 0.268 30. BD ( 1)Cl 1- F 5 33. BD*( 1)Cl 1- F 3 6.56 0.81 0.065 30. BD ( 1)Cl 1- F 5 34. BD*( 1)Cl 1- F 4 6.56 0.81 0.065 30. BD ( 1)Cl 1- F 5 35. BD*( 1)Cl 1- F 5 13.43 0.81 0.093 30. BD ( 1)Cl 1- F 5 36. BD*( 1)Cl 1- F 6 34.43 0.70 0.139 30. BD ( 1)Cl 1- F 5 42. RY ( 6)Cl 1 2.22 1.66 0.054 30. BD ( 1)Cl 1- F 5 49. RY ( 5) F 2 1.01 2.64 0.046 30. BD ( 1)Cl 1- F 5 55. RY ( 1) F 3 1.42 2.83 0.057 30. BD ( 1)Cl 1- F 5 65. RY ( 1) F 4 1.42 2.83 0.057 30. BD ( 1)Cl 1- F 5 79. RY ( 5) F 5 0.77 2.64 0.040 30. BD ( 1)Cl 1- F 5 85. RY ( 1) F 6 6.58 2.86 0.122 30. BD ( 1)Cl 1- F 5 93. RY ( 9) F 6 1.19 3.08 0.054 31. BD ( 1)Cl 1- F 6 32. BD*( 1)Cl 1- F 2 43.45 0.90 0.177 31. BD ( 1)Cl 1- F 6 33. BD*( 1)Cl 1- F 3 43.45 0.90 0.177 31. BD ( 1)Cl 1- F 6 34. BD*( 1)Cl 1- F 4 43.45 0.90 0.177 31. BD ( 1)Cl 1- F 6 35. BD*( 1)Cl 1- F 5 43.45 0.90 0.177 31. BD ( 1)Cl 1- F 6 36. BD*( 1)Cl 1- F 6 7.84 0.79 0.070 31. BD ( 1)Cl 1- F 6 42. RY ( 6)Cl 1 4.01 1.75 0.075 31. BD ( 1)Cl 1- F 6 85. RY ( 1) F 6 10.84 2.95 0.160 31. BD ( 1)Cl 1- F 6 93. RY ( 9) F 6 1.55 3.17 0.063 31. BD ( 1)Cl 1- F 6 94. RY (10) F 6 0.86 2.79 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F5Cl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.84093 2. CR ( 2)Cl 1 1.99999 -9.94822 3. CR ( 3)Cl 1 1.99998 -7.59097 4. CR ( 4)Cl 1 1.99998 -7.59097 5. CR ( 5)Cl 1 1.99998 -7.58452 6. CR ( 1) F 2 2.00000 -24.74116 7. CR ( 1) F 3 2.00000 -24.74116 8. CR ( 1) F 4 2.00000 -24.74116 9. CR ( 1) F 5 2.00000 -24.74116 10. CR ( 1) F 6 2.00000 -24.79158 11. LP ( 1)Cl 1 1.99803 -0.85131 36(g),45(v),55(v),65(v) 75(v) 12. LP ( 1) F 2 1.99808 -1.04145 35(v),40(v) 13. LP ( 2) F 2 1.96288 -0.43907 37(v),33(v),34(v),41(v) 14. LP ( 3) F 2 1.95890 -0.47252 39(v),35(v),36(v) 15. LP ( 1) F 3 1.99808 -1.04145 34(v),41(v) 16. LP ( 2) F 3 1.96288 -0.43907 37(v),32(v),35(v),40(v) 17. LP ( 3) F 3 1.95890 -0.47252 38(v),34(v),36(v) 18. LP ( 1) F 4 1.99808 -1.04145 33(v),41(v) 19. LP ( 2) F 4 1.96288 -0.43907 37(v),32(v),35(v),40(v) 20. LP ( 3) F 4 1.95890 -0.47252 38(v),33(v),36(v) 21. LP ( 1) F 5 1.99808 -1.04145 32(v),40(v) 22. LP ( 2) F 5 1.96288 -0.43907 37(v),33(v),34(v),41(v) 23. LP ( 3) F 5 1.95890 -0.47252 39(v),32(v),36(v) 24. LP ( 1) F 6 1.99807 -1.12516 42(v),32(v),33(v),34(v) 35(v) 25. LP ( 2) F 6 1.97368 -0.48165 33(v),34(v),38(v),41(v) 26. LP ( 3) F 6 1.97368 -0.48165 32(v),35(v),39(v),40(v) 27. BD ( 1)Cl 1- F 2 1.84177 -0.60763 35(g),36(g),32(g),85(v) 33(g),34(g),42(g),55(v) 65(v),93(v),79(v),49(g) 28. BD ( 1)Cl 1- F 3 1.84177 -0.60763 34(g),36(g),33(g),85(v) 32(g),35(g),42(g),45(v) 75(v),93(v),69(v),59(g) 29. BD ( 1)Cl 1- F 4 1.84177 -0.60763 33(g),36(g),34(g),85(v) 32(g),35(g),42(g),45(v) 75(v),93(v),59(v),69(g) 30. BD ( 1)Cl 1- F 5 1.84177 -0.60763 32(g),36(g),35(g),85(v) 33(g),34(g),42(g),55(v) 65(v),93(v),49(v),79(g) 31. BD ( 1)Cl 1- F 6 1.81989 -0.69633 32(g),33(g),34(g),35(g) 85(g),36(g),42(g),93(g) 94(g) ------ non-Lewis ---------------------------------- 32. BD*( 1)Cl 1- F 2 0.21663 0.20615 33. BD*( 1)Cl 1- F 3 0.21663 0.20615 34. BD*( 1)Cl 1- F 4 0.21663 0.20615 35. BD*( 1)Cl 1- F 5 0.21663 0.20615 36. BD*( 1)Cl 1- F 6 0.23473 0.09374 37. RY ( 1)Cl 1 0.01841 0.68389 38. RY ( 2)Cl 1 0.01503 0.61717 39. RY ( 3)Cl 1 0.01503 0.61717 40. RY ( 4)Cl 1 0.00748 0.58329 41. RY ( 5)Cl 1 0.00748 0.58329 42. RY ( 6)Cl 1 0.00572 1.05459 43. RY ( 7)Cl 1 0.00020 2.02901 44. RY ( 8)Cl 1 0.00000 4.35367 45. RY ( 1) F 2 0.00108 2.22120 46. RY ( 2) F 2 0.00073 1.49068 47. RY ( 3) F 2 0.00039 1.48179 48. RY ( 4) F 2 0.00020 2.66562 49. RY ( 5) F 2 0.00015 2.02795 50. RY ( 6) F 2 0.00007 1.64621 51. RY ( 7) F 2 0.00003 1.96384 52. RY ( 8) F 2 0.00004 1.79051 53. RY ( 9) F 2 0.00002 2.14226 54. RY (10) F 2 0.00000 1.76897 55. RY ( 1) F 3 0.00108 2.22120 56. RY ( 2) F 3 0.00073 1.49068 57. RY ( 3) F 3 0.00039 1.48179 58. RY ( 4) F 3 0.00020 2.66562 59. RY ( 5) F 3 0.00015 2.02795 60. RY ( 6) F 3 0.00007 1.64621 61. RY ( 7) F 3 0.00004 1.79051 62. RY ( 8) F 3 0.00003 1.96384 63. RY ( 9) F 3 0.00002 2.14226 64. RY (10) F 3 0.00000 1.76897 65. RY ( 1) F 4 0.00108 2.22120 66. RY ( 2) F 4 0.00073 1.49068 67. RY ( 3) F 4 0.00039 1.48179 68. RY ( 4) F 4 0.00020 2.66562 69. RY ( 5) F 4 0.00015 2.02795 70. RY ( 6) F 4 0.00007 1.64621 71. RY ( 7) F 4 0.00004 1.79051 72. RY ( 8) F 4 0.00003 1.96384 73. RY ( 9) F 4 0.00002 2.14226 74. RY (10) F 4 0.00000 1.76897 75. RY ( 1) F 5 0.00108 2.22120 76. RY ( 2) F 5 0.00073 1.49068 77. RY ( 3) F 5 0.00039 1.48179 78. RY ( 4) F 5 0.00020 2.66562 79. RY ( 5) F 5 0.00015 2.02795 80. RY ( 6) F 5 0.00007 1.64621 81. RY ( 7) F 5 0.00003 1.96384 82. RY ( 8) F 5 0.00004 1.79051 83. RY ( 9) F 5 0.00002 2.14226 84. RY (10) F 5 0.00000 1.76897 85. RY ( 1) F 6 0.00641 2.25277 86. RY ( 2) F 6 0.00092 1.45378 87. RY ( 3) F 6 0.00092 1.45378 88. RY ( 4) F 6 0.00021 2.44374 89. RY ( 5) F 6 0.00010 1.62006 90. RY ( 6) F 6 0.00010 1.62006 91. RY ( 7) F 6 0.00010 1.82741 92. RY ( 8) F 6 0.00008 1.77185 93. RY ( 9) F 6 0.00002 2.47448 94. RY (10) F 6 0.00000 2.09412 ------------------------------- Total Lewis 60.80978 ( 98.0803%) Valence non-Lewis 1.10125 ( 1.7762%) Rydberg non-Lewis 0.08897 ( 0.1435%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 3 3 4 3 5 3 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1282182 words of 99961322 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 1; restart with full density matrix 10 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 11 bonding pattern(s); 11 were retained Delocalization list threshold set to 1.25 kcal/mol for reference 1 Delocalization list threshold set to 1.25 kcal/mol for reference 2 Delocalization list threshold set to 7.89 kcal/mol for reference 3 Delocalization list threshold set to 1.12 kcal/mol for reference 4 Delocalization list threshold set to 7.89 kcal/mol for reference 5 Delocalization list threshold set to 1.25 kcal/mol for reference 6 Delocalization list threshold set to 1.12 kcal/mol for reference 7 Delocalization list threshold set to 1.25 kcal/mol for reference 8 Delocalization list threshold set to 1.12 kcal/mol for reference 9 Delocalization list threshold set to 1.12 kcal/mol for reference 10 Delocalization list threshold set to 1.11 kcal/mol for reference 11 Reference 1: rho*=1.45900, f(w)=0.88332 converged after 40 iterations Reference 2: rho*=1.45900, f(w)=0.88332 converged after 40 iterations Reference 3: rho*=1.80100, f(w)=0.20729 converged after 20 iterations Reference 4: rho*=1.60076, f(w)=0.84735 converged after 37 iterations Reference 5: rho*=1.80100, f(w)=0.20729 converged after 20 iterations Reference 6: rho*=1.45900, f(w)=0.88332 converged after 40 iterations Reference 7: rho*=1.60076, f(w)=0.84735 converged after 37 iterations Reference 8: rho*=1.45900, f(w)=0.88332 converged after 40 iterations Reference 9: rho*=1.60076, f(w)=0.84735 converged after 37 iterations Reference 10: rho*=1.60076, f(w)=0.84735 converged after 37 iterations Reference 11: rho*=1.19022, f(w)=0.94212 converged after 29 iterations Multi-ref(11): D(W)=0.01871, F(W)=0.06782 converged after 202 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.13554 1.45900 0.10523 0.88332 0.94885 0.94885 2 0.13554 1.45900 0.10523 0.88332 0.94885 0.94885 3 0.00000 1.80100 0.13077 0.20729 0.51647 0.51647 4 0.07036 1.60076 0.11562 0.84735 0.94022 0.94022 5 0.00000 1.80100 0.13077 0.20729 0.51647 0.51647 6 0.13554 1.45900 0.10523 0.88332 0.94885 0.94885 7 0.07036 1.60076 0.11562 0.84735 0.94022 0.94022 8 0.13554 1.45900 0.10523 0.88332 0.94885 0.94885 9 0.07036 1.60076 0.11562 0.84735 0.94022 0.94022 10 0.07036 1.60076 0.11562 0.84735 0.94022 0.94022 11 0.17641 1.19022 0.06442 0.94212 0.97126 0.97126 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. Cl 1 0 0 1 1 1 2. F 0 4 0 0 0 0 3. F 0 0 4 0 0 0 4. F 1 0 0 3 0 0 5. F 1 0 0 0 3 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 9.77 2*(2) 9.77 Cl 1- F 2, (Cl 1- F 5), ( F 2), F 5 3*(2) 9.77 Cl 1- F 3, (Cl 1- F 4), ( F 3), F 4 4*(2) 9.77 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), ( F 2), ( F 3), F 4, F 5 5* 7.75 Cl 1- F 2, Cl 1- F 3, ( F 2), ( F 3) 6* 6.67 Cl 1- F 2, (Cl 1- F 6), ( F 2), F 6 7* 6.67 Cl 1- F 3, (Cl 1- F 6), ( F 3), F 6 8* 6.67 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 6), ( F 2), ( F 3), F 4, F 6 9* 6.67 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 5), (Cl 1- F 6), ( F 2), ( F 3), F 5, F 6 10*(2) 4.85 Cl 1- F 2, (Cl 1- F 4), ( F 2), F 4 11*(2) 4.85 Cl 1- F 3, (Cl 1- F 5), ( F 3), F 5 12 0.39 Cl 1- F 3, (Cl 1- F 6), Cl 1, ( F 3) 13 0.39 Cl 1- F 2, (Cl 1- F 6), Cl 1, ( F 2) 14 0.39 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 4 15 0.39 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 5), (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 5 16 0.37 Cl 1- F 4, (Cl 1- F 6), ( F 4), F 6 17 0.37 Cl 1- F 5, (Cl 1- F 6), ( F 5), F 6 18 0.37 Cl 1- F 3, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 6), ( F 3), ( F 3), F 4, F 6 19 0.37 Cl 1- F 3, (Cl 1- F 4), Cl 1- F 5, (Cl 1- F 6), ( F 3), F 4, ( F 5), F 6 20 0.37 Cl 1- F 2, Cl 1- F 2, (Cl 1- F 5), (Cl 1- F 6), ( F 2), ( F 2), F 5, F 6 21 0.37 Cl 1- F 2, Cl 1- F 4, (Cl 1- F 5), (Cl 1- F 6), ( F 2), ( F 4), F 5, F 6 22 0.37 Cl 1- F 2, Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), (Cl 1- F 6), ( F 2), ( F 2), ( F 3), F 4, F 5, F 6 23 0.37 Cl 1- F 2, Cl 1- F 3, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), (Cl 1- F 6), ( F 2), ( F 3), ( F 3), F 4, F 5, F 6 24 0.35 Cl 1- F 3, (Cl 1- F 5), Cl 1, ( F 2), ( F 3), F 5 25 0.35 Cl 1, ( F 2) 26 0.35 Cl 1- F 3, (Cl 1- F 4), Cl 1, ( F 2), ( F 3), F 4 27 0.35 Cl 1- F 2, (Cl 1- F 4), Cl 1, ( F 2), ( F 3), F 4 28 0.35 Cl 1, ( F 3) 29 0.35 Cl 1- F 2, (Cl 1- F 5), Cl 1, ( F 2), ( F 3), F 5 30 0.35 Cl 1- F 2, (Cl 1- F 4), Cl 1, ( F 2) 31 0.35 Cl 1- F 3, (Cl 1- F 4), Cl 1, ( F 3) 32 0.35 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), Cl 1, ( F 2), ( F 3), F 5 33 0.35 Cl 1- F 3, (Cl 1- F 5), Cl 1, ( F 3) 34 0.35 Cl 1- F 2, (Cl 1- F 5), Cl 1, ( F 2) 35 0.35 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), Cl 1, ( F 2), ( F 3), F 4 36 0.34 Cl 1- F 4, (Cl 1- F 5), ( F 4), F 5 37 0.34 (Cl 1- F 4), Cl 1- F 5, F 4, ( F 5) 38 0.34 Cl 1- F 3, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), ( F 3), ( F 3), F 4, F 5 39 0.34 Cl 1- F 2, Cl 1- F 2, (Cl 1- F 4), (Cl 1- F 5), ( F 2), ( F 2), F 4, F 5 40 0.30 Cl 1- F 3, (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 6 41 0.30 Cl 1- F 2, (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 6 42 0.30 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 6 43 0.30 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 5), (Cl 1- F 6), Cl 1, ( F 2), ( F 3), F 6 44 0.22 Cl 1- F 2, Cl 1- F 2, Cl 1- F 3, (Cl 1- F 6), ( F 2), ( F 2), ( F 3), F 6 45 0.22 Cl 1- F 2, Cl 1- F 3, Cl 1- F 3, (Cl 1- F 6), ( F 2), ( F 3), ( F 3), F 6 46 0.22 Cl 1- F 2, Cl 1- F 3, Cl 1- F 4, (Cl 1- F 6), ( F 2), ( F 3), ( F 4), F 6 47 0.22 Cl 1- F 2, Cl 1- F 3, Cl 1- F 5, (Cl 1- F 6), ( F 2), ( F 3), ( F 5), F 6 48 0.19 (Cl 1- F 4), Cl 1- F 6, F 4, ( F 6) 49 0.19 (Cl 1- F 5), Cl 1- F 6, F 5, ( F 6) 50 0.19 Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), Cl 1- F 6, ( F 3), F 4, F 5, ( F 6) 51 0.19 Cl 1- F 2, (Cl 1- F 4), (Cl 1- F 5), Cl 1- F 6, ( F 2), F 4, F 5, ( F 6) 52 0.16 Cl 1- F 3, Cl 1- F 3, (Cl 1- F 5), (Cl 1- F 6), ( F 3), ( F 3), F 5, F 6 53 0.16 Cl 1- F 3, Cl 1- F 4, (Cl 1- F 5), (Cl 1- F 6), ( F 3), ( F 4), F 5, F 6 54 0.16 Cl 1- F 2, Cl 1- F 2, (Cl 1- F 4), (Cl 1- F 6), ( F 2), ( F 2), F 4, F 6 55 0.16 Cl 1- F 2, (Cl 1- F 4), Cl 1- F 5, (Cl 1- F 6), ( F 2), F 4, ( F 5), F 6 56 0.15 Cl 1- F 2, Cl 1- F 2, ( F 2), ( F 2) 57 0.15 Cl 1- F 2, Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), ( F 2), ( F 2), ( F 3), F 4 58 0.15 Cl 1- F 3, Cl 1- F 3, ( F 3), ( F 3) 59 0.15 Cl 1- F 2, Cl 1- F 3, Cl 1- F 3, (Cl 1- F 5), ( F 2), ( F 3), ( F 3), F 5 60 0.15 Cl 1- F 3, Cl 1- F 4, ( F 3), ( F 4) 61 0.15 Cl 1- F 2, Cl 1- F 3, Cl 1- F 4, (Cl 1- F 5), ( F 2), ( F 3), ( F 4), F 5 62 0.15 Cl 1- F 2, Cl 1- F 5, ( F 2), ( F 5) 63 0.15 Cl 1- F 2, Cl 1- F 3, (Cl 1- F 4), Cl 1- F 5, ( F 2), ( F 3), F 4, ( F 5) 64 0.12 (Cl 1- F 4), (Cl 1- F 6), Cl 1, F 4 65 0.12 (Cl 1- F 5), (Cl 1- F 6), Cl 1, F 5 66 0.12 Cl 1- F 3, (Cl 1- F 4), (Cl 1- F 5), (Cl 1- F 6), Cl 1, ( F 3), F 4, F 5 67 0.12 Cl 1- F 2, (Cl 1- F 4), (Cl 1- F 5), (Cl 1- F 6), Cl 1, ( F 2), F 4, F 5 68 0.10 Cl 1- F 2, Cl 1- F 2, Cl 1- F 3, (Cl 1- F 5), ( F 2), ( F 2), ( F 3), F 5 69 0.10 Cl 1- F 2, Cl 1- F 3, Cl 1- F 3, (Cl 1- F 4), ( F 2), ( F 3), ( F 3), F 4 70 0.10 Cl 1- F 2, Cl 1- F 4, ( F 2), ( F 4) 71 0.10 Cl 1- F 3, Cl 1- F 5, ( F 3), ( F 5) 72-91 1.08 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cl t 1.0817 0.6322 0.6322 0.6322 0.6322 0.6606 c --- 0.2992 0.2992 0.2992 0.2992 0.4001 i --- 0.3330 0.3330 0.3330 0.3330 0.2605 2. F t 0.6322 3.3525 0.0000 0.0000 0.0000 0.0000 c 0.2992 --- 0.0000 0.0000 0.0000 0.0000 i 0.3330 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6322 0.0000 3.3525 0.0000 0.0000 0.0000 c 0.2992 0.0000 --- 0.0000 0.0000 0.0000 i 0.3330 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.6322 0.0000 0.0000 3.3525 0.0000 0.0000 c 0.2992 0.0000 0.0000 --- 0.0000 0.0000 i 0.3330 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.6322 0.0000 0.0000 0.0000 3.3525 0.0000 c 0.2992 0.0000 0.0000 0.0000 --- 0.0000 i 0.3330 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.6606 0.0000 0.0000 0.0000 0.0000 3.3190 c 0.4001 0.0000 0.0000 0.0000 0.0000 --- i 0.2605 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Cl 3.1894 1.5967 1.5926 2. F 0.6322 0.2992 0.3330 3. F 0.6322 0.2992 0.3330 4. F 0.6322 0.2992 0.3330 5. F 0.6322 0.2992 0.3330 6. F 0.6606 0.4001 0.2605 $NRTSTR STR ! Wgt = 9.77% LONE 1 1 2 4 3 4 4 3 5 3 6 3 END BOND S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 9.77% LONE 1 1 2 3 3 4 4 3 5 4 6 3 END BOND S 1 2 S 1 4 S 1 6 END END STR ! Wgt = 9.77% LONE 1 1 2 4 3 3 4 4 5 3 6 3 END BOND S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 9.77% LONE 1 1 2 3 3 3 4 4 5 4 6 3 END BOND S 1 2 S 1 3 S 1 6 END END STR ! Wgt = 7.75% LONE 1 1 2 3 3 3 4 3 5 3 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 6.67% LONE 1 1 2 3 3 4 4 3 5 3 6 4 END BOND S 1 2 S 1 4 S 1 5 END END STR ! Wgt = 6.67% LONE 1 1 2 4 3 3 4 3 5 3 6 4 END BOND S 1 3 S 1 4 S 1 5 END END STR ! Wgt = 6.67% LONE 1 1 2 3 3 3 4 4 5 3 6 4 END BOND S 1 2 S 1 3 S 1 5 END END STR ! Wgt = 6.67% LONE 1 1 2 3 3 3 4 3 5 4 6 4 END BOND S 1 2 S 1 3 S 1 4 END END STR ! Wgt = 4.85% LONE 1 1 2 3 3 4 4 4 5 3 6 3 END BOND S 1 2 S 1 5 S 1 6 END END STR ! Wgt = 4.85% LONE 1 1 2 4 3 3 4 3 5 4 6 3 END BOND S 1 3 S 1 4 S 1 6 END END $END Maximum scratch memory used by NBO was 1703716 words (13.00 MB) Maximum scratch memory used by G09NBO was 53228 words (0.41 MB) Read Unf file /scratch/webmo-13362/324201/Gau-13235.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title ClF5 NAtoms= 6 NBasis= 94 NBsUse= 94 ICharg= 0 Multip= 1 NE= 62 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -958.983562344 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1F5\ZDANOVSKAIA\23-Jan-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \ClF5\\0,1\Cl\F,1,1.698943698\F,1,1.698943698,2,89.66078281\F,1,1.6989 43698,2,89.66078281,3,171.2001739,0\F,1,1.698943698,2,171.1741115,3,85 .60008693,0\F,1,1.652249,2,85.58705574,3,85.60008693,0\\Version=EM64L- G09RevD.01\State=1-A1\HF=-958.9835623\RMSD=5.261e-09\Dipole=-0.0250128 ,0.3250766,-0.0251613\Quadrupole=-1.1205695,2.2409005,-1.120331,-0.260 1863,0.0201387,-0.2617313\PG=C04V [C4(F1Cl1),2SGV(F2)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 08:04:54 2019.