Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402330/Gau-7544.inp" -scrdir="/scratch/webmo-13362/402330/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7545. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. ------------------------------------------------------------------ #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; ----- SClF5 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 Variables: B1 1.60225 B2 1.6101 B3 1.6101 B4 2.10255 B5 1.6101 B6 1.6101 A1 89.31742 A2 89.31742 A3 90.68258 A4 89.31742 A5 89.31742 D1 -90. D2 180. D3 90. D4 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.602253 3 9 0 1.609987 0.000000 0.019181 4 9 0 0.000000 1.609987 0.019181 5 17 0 0.000000 0.000000 -2.102546 6 9 0 0.000000 -1.609987 0.019181 7 9 0 -1.609987 0.000000 0.019181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.602253 0.000000 3 F 1.610101 2.257914 0.000000 4 F 1.610101 2.257914 2.276865 0.000000 5 Cl 2.102546 3.704799 2.663416 2.663416 0.000000 6 F 1.610101 2.257914 2.276865 3.219974 2.663416 7 F 1.610101 2.257914 3.219974 2.276865 2.663416 6 7 6 F 0.000000 7 F 2.276865 0.000000 Stoichiometry ClF5S Framework group C4V[C4(FSCl),2SGV(F2)] Deg. of freedom 4 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 16 0 0.000000 0.000000 -0.264519 2 9 0 0.000000 0.000000 -1.866772 3 9 0 0.000000 1.609987 -0.283700 4 9 0 1.609987 0.000000 -0.283700 5 17 0 0.000000 0.000000 1.838027 6 9 0 -1.609987 0.000000 -0.283700 7 9 0 0.000000 -1.609987 -0.283700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5656379 1.7356387 1.7356387 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 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+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 0.2518010000D+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 **** 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 **** 7 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 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 113 basis functions, 244 primitive gaussians, 113 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 626.6341609410 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 113 RedAO= T EigKep= 2.23D-03 NBF= 50 11 26 26 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 50 11 26 26 ExpMin= 1.17D-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) (A1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (B1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B1) (A2) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26178574. 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) = -1357.44688730 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (A1) (A1) (B2) (B1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B1) (A2) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58671 -89.31652 -24.76535 -24.76535 -24.76535 Alpha occ. eigenvalues -- -24.76535 -24.76481 -9.50593 -8.31672 -7.27122 Alpha occ. eigenvalues -- -7.25887 -7.25887 -6.28349 -6.28349 -6.28167 Alpha occ. eigenvalues -- -1.36803 -1.26954 -1.26954 -1.24388 -1.22561 Alpha occ. eigenvalues -- -0.90290 -0.79831 -0.65340 -0.65340 -0.63425 Alpha occ. eigenvalues -- -0.54351 -0.52871 -0.52871 -0.51765 -0.49092 Alpha occ. eigenvalues -- -0.46512 -0.46512 -0.46351 -0.44109 -0.44109 Alpha occ. eigenvalues -- -0.42652 -0.42238 -0.35529 -0.35529 Alpha virt. eigenvalues -- -0.14273 0.01709 0.07480 0.07480 0.28573 Alpha virt. eigenvalues -- 0.31869 0.31883 0.31883 0.44052 0.44052 Alpha virt. eigenvalues -- 0.44663 0.48480 0.49233 0.49233 0.56077 Alpha virt. eigenvalues -- 0.73791 0.81299 0.82868 0.85458 0.85458 Alpha virt. eigenvalues -- 0.87579 1.05341 1.06036 1.10299 1.10299 Alpha virt. eigenvalues -- 1.10608 1.12256 1.12256 1.12518 1.17401 Alpha virt. eigenvalues -- 1.18183 1.31110 1.31110 1.36591 1.43141 Alpha virt. eigenvalues -- 1.44983 1.44983 1.47243 1.68265 1.68265 Alpha virt. eigenvalues -- 1.68688 1.70028 1.73433 1.78584 1.78584 Alpha virt. eigenvalues -- 1.80607 1.81171 1.90164 1.92066 1.94448 Alpha virt. eigenvalues -- 1.95159 1.95159 1.98791 1.98791 2.00070 Alpha virt. eigenvalues -- 2.00658 2.00658 2.03562 2.07597 2.08791 Alpha virt. eigenvalues -- 2.08791 2.26450 2.47734 2.47734 2.54683 Alpha virt. eigenvalues -- 2.82300 2.97947 3.85852 4.14070 4.22275 Alpha virt. eigenvalues -- 4.45550 4.95444 4.95444 5.87614 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -101.58671 -89.31652 -24.76535 -24.76535 -24.76535 1 1 S 1S 0.00000 0.99614 0.00000 0.00000 0.00000 2 2S -0.00002 0.01493 0.00004 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00015 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ -0.00001 -0.00004 -0.00001 0.00000 0.00000 6 3S -0.00009 -0.02371 -0.00080 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00044 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00044 9 3PZ 0.00006 0.00009 0.00004 0.00000 0.00000 10 4S 0.00007 0.00051 -0.00239 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00210 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00210 13 4PZ 0.00010 0.00060 0.00051 0.00000 0.00000 14 5XX -0.00001 0.00858 0.00110 0.00000 0.00000 15 5YY -0.00001 0.00858 0.00110 0.00000 0.00000 16 5ZZ 0.00009 0.00859 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 -0.00003 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2 F 1S -0.00001 -0.00009 0.00297 0.00000 0.00000 21 2S -0.00003 -0.00046 -0.00033 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 25 3S 0.00011 0.00199 0.00175 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00005 28 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orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.98829 3 2PX 1.98801 4 2PY 1.98801 5 2PZ 1.98875 6 3S 1.33565 7 3PX 0.72950 8 3PY 0.72950 9 3PZ 0.83825 10 4S 0.04524 11 4PX 0.09614 12 4PY 0.09614 13 4PZ 0.12891 14 5XX 0.11467 15 5YY 0.11467 16 5ZZ 0.12395 17 5XY 0.07596 18 5XZ 0.06791 19 5YZ 0.06791 20 2 F 1S 1.99301 21 2S 0.96849 22 2PX 1.19402 23 2PY 1.19402 24 2PZ 0.90482 25 3S 0.93024 26 3PX 0.73740 27 3PY 0.73740 28 3PZ 0.53971 29 4XX 0.01151 30 4YY 0.01151 31 4ZZ 0.04454 32 4XY 0.00029 33 4XZ 0.00410 34 4YZ 0.00410 35 3 F 1S 1.99309 36 2S 0.96287 37 2PX 1.19141 38 2PY 0.90563 39 2PZ 1.19202 40 3S 0.95269 41 3PX 0.73770 42 3PY 0.54219 43 3PZ 0.73935 44 4XX 0.00877 45 4YY 0.04205 46 4ZZ 0.00928 47 4XY 0.00404 48 4XZ 0.00025 49 4YZ 0.00407 50 4 F 1S 1.99309 51 2S 0.96287 52 2PX 0.90563 53 2PY 1.19141 54 2PZ 1.19202 55 3S 0.95269 56 3PX 0.54219 57 3PY 0.73770 58 3PZ 0.73935 59 4XX 0.04205 60 4YY 0.00877 61 4ZZ 0.00928 62 4XY 0.00404 63 4XZ 0.00407 64 4YZ 0.00025 65 5 Cl 1S 1.99866 66 2S 1.98822 67 2PX 1.99264 68 2PY 1.99264 69 2PZ 1.98765 70 3S 1.49026 71 3PX 1.34946 72 3PY 1.34946 73 3PZ 0.90036 74 4S 0.52487 75 4PX 0.62173 76 4PY 0.62173 77 4PZ 0.26708 78 5XX -0.02173 79 5YY -0.02173 80 5ZZ 0.02045 81 5XY 0.00006 82 5XZ 0.00268 83 5YZ 0.00268 84 6 F 1S 1.99309 85 2S 0.96287 86 2PX 0.90563 87 2PY 1.19141 88 2PZ 1.19202 89 3S 0.95269 90 3PX 0.54219 91 3PY 0.73770 92 3PZ 0.73935 93 4XX 0.04205 94 4YY 0.00877 95 4ZZ 0.00928 96 4XY 0.00404 97 4XZ 0.00407 98 4YZ 0.00025 99 7 F 1S 1.99309 100 2S 0.96287 101 2PX 1.19141 102 2PY 0.90563 103 2PZ 1.19202 104 3S 0.95269 105 3PX 0.73770 106 3PY 0.54219 107 3PZ 0.73935 108 4XX 0.00877 109 4YY 0.04205 110 4ZZ 0.00928 111 4XY 0.00404 112 4XZ 0.00025 113 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.128365 0.265489 0.210704 0.210704 0.279429 0.210704 2 F 0.265489 9.134807 -0.031054 -0.031054 -0.000927 -0.031054 3 F 0.210704 -0.031054 9.190423 -0.024743 -0.035479 -0.024743 4 F 0.210704 -0.031054 -0.024743 9.190423 -0.035479 0.000295 5 Cl 0.279429 -0.000927 -0.035479 -0.035479 16.930554 -0.035479 6 F 0.210704 -0.031054 -0.024743 0.000295 -0.035479 9.190423 7 F 0.210704 -0.031054 0.000295 -0.024743 -0.035479 -0.024743 7 1 S 0.210704 2 F -0.031054 3 F 0.000295 4 F -0.024743 5 Cl -0.035479 6 F -0.024743 7 F 9.190423 Mulliken charges: 1 1 S 1.483901 2 F -0.275152 3 F -0.285402 4 F -0.285402 5 Cl -0.067140 6 F -0.285402 7 F -0.285402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.483901 2 F -0.275152 3 F -0.285402 4 F -0.285402 5 Cl -0.067140 6 F -0.285402 7 F -0.285402 Electronic spatial extent (au): = 775.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3159 Tot= 0.3159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1488 YY= -50.1488 ZZ= -48.5829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5220 YY= -0.5220 ZZ= 1.0439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.4059 XYY= 0.0000 XXY= 0.0000 XXZ= -5.7893 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.7893 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.2828 YYYY= -184.2828 ZZZZ= -377.1863 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.2028 XXZZ= -98.6530 YYZZ= -98.6530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.266341609410D+02 E-N=-4.478762231564D+03 KE= 1.351138367488D+03 Symmetry A1 KE= 9.620077073314D+02 Symmetry A2 KE= 1.275815325256D+01 Symmetry B1 KE= 1.881862534520D+02 Symmetry B2 KE= 1.881862534520D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586708 136.906721 2 (A1)--O -89.316516 120.983878 3 (A1)--O -24.765352 37.079788 4 (E)--O -24.765349 37.077219 5 (E)--O -24.765349 37.077219 6 (B2)--O -24.765349 37.083865 7 (A1)--O -24.764808 37.078831 8 (A1)--O -9.505933 21.544801 9 (A1)--O -8.316720 18.549673 10 (A1)--O -7.271223 20.530438 11 (E)--O -7.258872 20.552917 12 (E)--O -7.258872 20.552917 13 (E)--O -6.283495 17.528338 14 (E)--O -6.283495 17.528338 15 (A1)--O -6.281666 17.534052 16 (A1)--O -1.368029 3.143713 17 (E)--O -1.269540 3.696727 18 (E)--O -1.269540 3.696727 19 (A1)--O -1.243875 3.880801 20 (B2)--O -1.225608 4.037036 21 (A1)--O -0.902895 3.158136 22 (A1)--O -0.798309 3.624630 23 (E)--O -0.653398 3.076662 24 (E)--O -0.653398 3.076662 25 (A1)--O -0.634251 2.958408 26 (B1)--O -0.543511 2.758818 27 (E)--O -0.528712 2.812368 28 (E)--O -0.528712 2.812368 29 (B2)--O -0.517648 3.298680 30 (A1)--O -0.490922 3.146497 31 (E)--O -0.465122 3.312765 32 (E)--O -0.465122 3.312765 33 (B2)--O -0.463505 3.339595 34 (E)--O -0.441091 3.432079 35 (E)--O -0.441091 3.432079 36 (A2)--O -0.426523 3.620259 37 (A1)--O -0.422376 3.124314 38 (E)--O -0.355288 2.604052 39 (E)--O -0.355288 2.604052 40 (A1)--V -0.142734 4.340279 41 (A1)--V 0.017086 4.531983 42 (E)--V 0.074798 4.584376 43 (E)--V 0.074798 4.584376 44 (A1)--V 0.285730 1.803132 45 (A1)--V 0.318690 2.287049 46 (E)--V 0.318826 2.173395 47 (E)--V 0.318826 2.173395 48 (E)--V 0.440519 2.825730 49 (E)--V 0.440519 2.825730 50 (A1)--V 0.446629 2.536232 51 (B1)--V 0.484797 2.973464 52 (E)--V 0.492327 2.643470 53 (E)--V 0.492327 2.643470 54 (A1)--V 0.560770 2.367262 55 (A1)--V 0.737908 3.288451 56 (B2)--V 0.812988 2.656036 57 (B1)--V 0.828682 2.625333 58 (E)--V 0.854584 2.746034 59 (E)--V 0.854584 2.746034 60 (B2)--V 0.875792 3.229579 61 (B2)--V 1.053414 3.709326 62 (B1)--V 1.060359 4.081566 63 (E)--V 1.102992 4.130218 64 (E)--V 1.102992 4.130218 65 (A1)--V 1.106075 3.969349 66 (E)--V 1.122564 4.268631 67 (E)--V 1.122564 4.268631 68 (A1)--V 1.125176 4.124676 69 (B2)--V 1.174009 4.486684 70 (A1)--V 1.181832 3.332025 71 (E)--V 1.311099 4.388029 72 (E)--V 1.311099 4.388029 73 (A2)--V 1.365907 4.353919 74 (B2)--V 1.431405 3.333557 75 (E)--V 1.449828 3.951652 76 (E)--V 1.449828 3.951652 77 (A1)--V 1.472426 3.951744 78 (E)--V 1.682652 2.801827 79 (E)--V 1.682652 2.801827 80 (B2)--V 1.686880 2.851633 81 (B1)--V 1.700283 2.728268 82 (A1)--V 1.734327 3.078503 83 (E)--V 1.785839 2.838121 84 (E)--V 1.785839 2.838121 85 (B1)--V 1.806066 2.845763 86 (A2)--V 1.811713 2.846633 87 (B2)--V 1.901637 3.274014 88 (A1)--V 1.920663 3.649932 89 (B2)--V 1.944479 3.209970 90 (E)--V 1.951588 3.438899 91 (E)--V 1.951588 3.438899 92 (E)--V 1.987909 3.618098 93 (E)--V 1.987909 3.618098 94 (A2)--V 2.000701 3.583686 95 (E)--V 2.006581 3.414659 96 (E)--V 2.006581 3.414659 97 (B1)--V 2.035616 3.390492 98 (A1)--V 2.075972 4.228237 99 (E)--V 2.087915 3.911941 100 (E)--V 2.087915 3.911941 101 (A1)--V 2.264503 4.536874 102 (E)--V 2.477338 6.004293 103 (E)--V 2.477338 6.004293 104 (A1)--V 2.546831 6.409418 105 (A1)--V 2.823002 6.261114 106 (B2)--V 2.979468 5.582864 107 (B2)--V 3.858516 10.831238 108 (A1)--V 4.140704 12.386643 109 (A1)--V 4.222753 14.225258 110 (A1)--V 4.455497 12.355332 111 (E)--V 4.954444 14.068572 112 (E)--V 4.954444 14.068572 113 (A1)--V 5.876136 16.405807 Total kinetic energy from orbitals= 1.351138367488D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402330/Gau-7545.EIn" output file "/scratch/webmo-13362/402330/Gau-7545.EOu" message file "/scratch/webmo-13362/402330/Gau-7545.EMs" fchk file "/scratch/webmo-13362/402330/Gau-7545.EFC" mat. el file "/scratch/webmo-13362/402330/Gau-7545.EUF" Writing Wrt12E file "/scratch/webmo-13362/402330/Gau-7545.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 6441 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: SClF5 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.58305 2 S 1 s Cor( 2s) 1.99999 -9.04981 3 S 1 s Val( 3s) 1.17149 -0.65071 4 S 1 s Ryd( 4s) 0.00395 0.89273 5 S 1 s Ryd( 5s) 0.00002 4.04322 6 S 1 px Cor( 2p) 1.99998 -6.28338 7 S 1 px Val( 3p) 0.64646 -0.23162 8 S 1 px Ryd( 4p) 0.01732 0.41074 9 S 1 py Cor( 2p) 1.99998 -6.28338 10 S 1 py Val( 3p) 0.64646 -0.23162 11 S 1 py Ryd( 4p) 0.01732 0.41074 12 S 1 pz Cor( 2p) 1.99998 -6.28158 13 S 1 pz Val( 3p) 0.83862 -0.30550 14 S 1 pz Ryd( 4p) 0.01348 0.45448 15 S 1 dxy Ryd( 3d) 0.02517 0.67142 16 S 1 dxz Ryd( 3d) 0.02309 0.64480 17 S 1 dyz Ryd( 3d) 0.02309 0.64480 18 S 1 dx2y2 Ryd( 3d) 0.03750 1.01830 19 S 1 dz2 Ryd( 3d) 0.04705 0.91930 20 F 2 s Cor( 1s) 2.00000 -24.76476 21 F 2 s Val( 2s) 1.91331 -1.14451 22 F 2 s Ryd( 3s) 0.00151 2.40585 23 F 2 s Ryd( 4s) 0.00025 3.27863 24 F 2 px Val( 2p) 1.95979 -0.46629 25 F 2 px Ryd( 3p) 0.00047 1.35930 26 F 2 py Val( 2p) 1.95979 -0.46629 27 F 2 py Ryd( 3p) 0.00047 1.35930 28 F 2 pz Val( 2p) 1.62028 -0.48993 29 F 2 pz Ryd( 3p) 0.00023 2.05985 30 F 2 dxy Ryd( 3d) 0.00007 1.77647 31 F 2 dxz Ryd( 3d) 0.00263 1.86117 32 F 2 dyz Ryd( 3d) 0.00263 1.86117 33 F 2 dx2y2 Ryd( 3d) 0.00007 1.83105 34 F 2 dz2 Ryd( 3d) 0.00421 2.26832 35 F 3 s Cor( 1s) 2.00000 -24.76531 36 F 3 s Val( 2s) 1.91672 -1.14623 37 F 3 s Ryd( 3s) 0.00110 2.22767 38 F 3 s Ryd( 4s) 0.00026 3.66054 39 F 3 px Val( 2p) 1.95822 -0.46682 40 F 3 px Ryd( 3p) 0.00042 1.34443 41 F 3 py Val( 2p) 1.62023 -0.48985 42 F 3 py Ryd( 3p) 0.00026 1.99238 43 F 3 pz Val( 2p) 1.96156 -0.46797 44 F 3 pz Ryd( 3p) 0.00035 1.34708 45 F 3 dxy Ryd( 3d) 0.00250 1.85511 46 F 3 dxz Ryd( 3d) 0.00006 1.77537 47 F 3 dyz Ryd( 3d) 0.00252 1.85711 48 F 3 dx2y2 Ryd( 3d) 0.00296 2.16127 49 F 3 dz2 Ryd( 3d) 0.00101 1.93748 50 F 4 s Cor( 1s) 2.00000 -24.76531 51 F 4 s Val( 2s) 1.91672 -1.14623 52 F 4 s Ryd( 3s) 0.00110 2.22767 53 F 4 s Ryd( 4s) 0.00026 3.66054 54 F 4 px Val( 2p) 1.62023 -0.48985 55 F 4 px Ryd( 3p) 0.00026 1.99238 56 F 4 py Val( 2p) 1.95822 -0.46682 57 F 4 py Ryd( 3p) 0.00042 1.34443 58 F 4 pz Val( 2p) 1.96156 -0.46797 59 F 4 pz Ryd( 3p) 0.00035 1.34708 60 F 4 dxy Ryd( 3d) 0.00250 1.85511 61 F 4 dxz Ryd( 3d) 0.00252 1.85711 62 F 4 dyz Ryd( 3d) 0.00006 1.77537 63 F 4 dx2y2 Ryd( 3d) 0.00296 2.16127 64 F 4 dz2 Ryd( 3d) 0.00101 1.93748 65 Cl 5 s Cor( 1s) 2.00000 -101.50845 66 Cl 5 s Cor( 2s) 1.99999 -9.58392 67 Cl 5 s Val( 3s) 1.93360 -0.80739 68 Cl 5 s Ryd( 4s) 0.00055 0.91176 69 Cl 5 s Ryd( 5s) 0.00001 4.09622 70 Cl 5 px Cor( 2p) 2.00000 -7.25885 71 Cl 5 px Val( 3p) 1.97296 -0.35978 72 Cl 5 px Ryd( 4p) 0.00056 0.48745 73 Cl 5 py Cor( 2p) 2.00000 -7.25885 74 Cl 5 py Val( 3p) 1.97296 -0.35978 75 Cl 5 py Ryd( 4p) 0.00056 0.48745 76 Cl 5 pz Cor( 2p) 1.99999 -7.27121 77 Cl 5 pz Val( 3p) 1.25771 -0.34863 78 Cl 5 pz Ryd( 4p) 0.00123 0.55176 79 Cl 5 dxy Ryd( 3d) 0.00003 0.82883 80 Cl 5 dxz Ryd( 3d) 0.00158 0.90111 81 Cl 5 dyz Ryd( 3d) 0.00158 0.90111 82 Cl 5 dx2y2 Ryd( 3d) 0.00015 0.83576 83 Cl 5 dz2 Ryd( 3d) 0.00716 1.05999 84 F 6 s Cor( 1s) 2.00000 -24.76531 85 F 6 s Val( 2s) 1.91672 -1.14623 86 F 6 s Ryd( 3s) 0.00110 2.22767 87 F 6 s Ryd( 4s) 0.00026 3.66054 88 F 6 px Val( 2p) 1.62023 -0.48985 89 F 6 px Ryd( 3p) 0.00026 1.99238 90 F 6 py Val( 2p) 1.95822 -0.46682 91 F 6 py Ryd( 3p) 0.00042 1.34443 92 F 6 pz Val( 2p) 1.96156 -0.46797 93 F 6 pz Ryd( 3p) 0.00035 1.34708 94 F 6 dxy Ryd( 3d) 0.00250 1.85511 95 F 6 dxz Ryd( 3d) 0.00252 1.85711 96 F 6 dyz Ryd( 3d) 0.00006 1.77537 97 F 6 dx2y2 Ryd( 3d) 0.00296 2.16127 98 F 6 dz2 Ryd( 3d) 0.00101 1.93748 99 F 7 s Cor( 1s) 2.00000 -24.76531 100 F 7 s Val( 2s) 1.91672 -1.14623 101 F 7 s Ryd( 3s) 0.00110 2.22767 102 F 7 s Ryd( 4s) 0.00026 3.66054 103 F 7 px Val( 2p) 1.95822 -0.46682 104 F 7 px Ryd( 3p) 0.00042 1.34443 105 F 7 py Val( 2p) 1.62023 -0.48985 106 F 7 py Ryd( 3p) 0.00026 1.99238 107 F 7 pz Val( 2p) 1.96156 -0.46797 108 F 7 pz Ryd( 3p) 0.00035 1.34708 109 F 7 dxy Ryd( 3d) 0.00250 1.85511 110 F 7 dxz Ryd( 3d) 0.00006 1.77537 111 F 7 dyz Ryd( 3d) 0.00252 1.85711 112 F 7 dx2y2 Ryd( 3d) 0.00296 2.16127 113 F 7 dz2 Ryd( 3d) 0.00101 1.93748 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.48902 9.99994 3.30302 0.20801 13.51098 F 2 -0.46572 2.00000 7.45318 0.01254 9.46572 F 3 -0.46817 2.00000 7.45673 0.01144 9.46817 F 4 -0.46817 2.00000 7.45673 0.01144 9.46817 Cl 5 -0.15063 9.99998 7.13724 0.01342 17.15063 F 6 -0.46817 2.00000 7.45673 0.01144 9.46817 F 7 -0.46817 2.00000 7.45673 0.01144 9.46817 ==================================================================== * Total * 0.00000 29.99991 47.72035 0.27973 78.00000 Natural Population --------------------------------------------------------- Core 29.99991 ( 99.9997% of 30) Valence 47.72035 ( 99.4174% of 48) Natural Minimal Basis 77.72027 ( 99.6414% of 78) Natural Rydberg Basis 0.27973 ( 0.3586% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.17)3p( 2.13)3d( 0.16)4p( 0.05) F 2 [core]2s( 1.91)2p( 5.54)3d( 0.01) F 3 [core]2s( 1.92)2p( 5.54)3d( 0.01) F 4 [core]2s( 1.92)2p( 5.54)3d( 0.01) Cl 5 [core]3s( 1.93)3p( 5.20)3d( 0.01) F 6 [core]2s( 1.92)2p( 5.54)3d( 0.01) F 7 [core]2s( 1.92)2p( 5.54)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 76.27712 1.72288 15 5 0 19 1 6 2 2 1.71 76.27712 1.72288 15 5 0 19 1 6 3 2 1.65 76.27712 1.72288 15 5 0 19 1 6 4 2 1.55 75.70921 2.29079 15 2 0 22 0 4 5 2 1.54 75.25912 2.74088 15 1 0 23 0 4 6 2 1.90 76.27712 1.72288 15 5 0 19 1 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 29.99991 (100.000% of 30) Valence Lewis 46.27720 ( 96.411% of 48) ================== ============================= Total Lewis 76.27712 ( 97.791% of 78) ----------------------------------------------------- Valence non-Lewis 1.45497 ( 1.865% of 78) Rydberg non-Lewis 0.26791 ( 0.343% of 78) ================== ============================= Total non-Lewis 1.72288 ( 2.209% of 78) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 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) S 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) S 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) S 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) S 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)Cl 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 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 2)Cl 5 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 11. (2.00000) CR ( 3)Cl 5 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 12. (2.00000) CR ( 4)Cl 5 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 13. (1.99999) CR ( 5)Cl 5 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 14. (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 15. (2.00000) CR ( 1) F 7 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 16. (1.98872) LP ( 1) F 2 s( 82.93%)p 0.21( 17.06%)d 0.00( 0.00%) 0.0000 0.9107 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.4130 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0065 17. (1.96226) LP ( 2) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 0.0000 18. (1.96226) LP ( 3) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 19. (1.98527) LP ( 1) F 3 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 0.0000 0.9145 -0.0026 0.0001 0.0000 0.0000 0.3978 -0.0043 0.0728 0.0003 0.0000 0.0000 -0.0025 0.0046 0.0028 20. (1.96392) LP ( 2) F 3 s( 0.52%)p99.99( 99.36%)d 0.24( 0.12%) 0.0000 0.0718 0.0006 0.0002 0.0000 0.0000 0.0175 -0.0001 -0.9967 -0.0018 0.0000 0.0000 0.0348 -0.0001 -0.0013 21. (1.96057) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0009 0.0000 0.0000 0.0000 22. (1.98527) LP ( 1) F 4 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 0.0000 0.9145 -0.0026 0.0001 0.3978 -0.0043 0.0000 0.0000 0.0728 0.0003 0.0000 -0.0025 0.0000 -0.0046 0.0028 23. (1.96392) LP ( 2) F 4 s( 0.52%)p99.99( 99.36%)d 0.24( 0.12%) 0.0000 0.0718 0.0006 0.0002 0.0175 -0.0001 0.0000 0.0000 -0.9967 -0.0018 0.0000 0.0348 0.0000 0.0001 -0.0013 24. (1.96057) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0002 0.0000 0.0000 -0.0346 0.0000 0.0009 0.0000 0.0000 25. (1.99087) LP ( 1)Cl 5 s( 92.74%)p 0.08( 7.26%)d 0.00( 0.00%) 0.0000 0.0000 0.9630 0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2694 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0008 26. (1.97396) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0000 0.0000 0.0000 27. (1.97396) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0000 0.0000 28. (1.20856) LP ( 4)Cl 5 s( 7.24%)p12.74( 92.19%)d 0.08( 0.57%) 0.0000 0.0000 0.2686 -0.0136 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9598 0.0277 0.0000 0.0000 0.0000 0.0000 0.0758 29. (1.98527) LP ( 1) F 6 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 0.0000 0.9145 -0.0026 0.0001 -0.3978 0.0043 0.0000 0.0000 0.0728 0.0003 0.0000 0.0025 0.0000 -0.0046 0.0028 30. (1.96392) LP ( 2) F 6 s( 0.52%)p99.99( 99.36%)d 0.24( 0.12%) 0.0000 0.0718 0.0006 0.0002 -0.0175 0.0001 0.0000 0.0000 -0.9967 -0.0018 0.0000 -0.0348 0.0000 0.0001 -0.0013 31. (1.96057) LP ( 3) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0002 0.0000 0.0000 0.0346 0.0000 0.0009 0.0000 0.0000 32. (1.98527) LP ( 1) F 7 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 0.0000 0.9145 -0.0026 0.0001 0.0000 0.0000 -0.3978 0.0043 0.0728 0.0003 0.0000 0.0000 0.0025 0.0046 0.0028 33. (1.96392) LP ( 2) F 7 s( 0.52%)p99.99( 99.36%)d 0.24( 0.12%) 0.0000 0.0718 0.0006 0.0002 0.0000 0.0000 -0.0175 0.0001 -0.9967 -0.0018 0.0000 0.0000 -0.0348 -0.0001 -0.0013 34. (1.96057) LP ( 3) F 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0346 0.0009 0.0000 0.0000 0.0000 35. (1.96136) BD ( 1) S 1- F 2 ( 25.38%) 0.5037* S 1 s( 9.25%)p 9.40( 86.91%)d 0.42( 3.84%) 0.0000 0.0000 0.3033 -0.0226 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9312 -0.0435 0.0000 0.0000 0.0000 0.0000 0.1960 ( 74.62%) 0.8639* F 2 s( 17.04%)p 4.85( 82.70%)d 0.02( 0.26%) 0.0000 0.4128 -0.0028 0.0007 0.0000 0.0000 0.0000 0.0000 0.9094 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0508 36. (1.90406) BD ( 1) S 1- F 3 ( 21.45%) 0.4632* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7061 0.0370 0.0000 0.1404 0.0002 0.0000 0.0000 0.0013 -0.5000 -0.0681 ( 78.55%) 0.8863* F 3 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.0000 0.0000 -0.9161 0.0030 0.0125 0.0011 0.0000 0.0000 -0.0018 -0.0428 -0.0242 37. (1.90406) BD ( 1) S 1- F 4 ( 21.45%) 0.4632* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.7061 0.0370 0.0000 0.0000 0.0000 0.0000 0.1404 0.0002 0.0000 0.0013 0.0000 0.5000 -0.0681 ( 78.55%) 0.8863* F 4 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 -0.9161 0.0030 0.0000 0.0000 0.0125 0.0011 0.0000 -0.0018 0.0000 0.0428 -0.0242 38. (1.90406) BD ( 1) S 1- F 6 ( 21.45%) 0.4632* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 -0.7061 -0.0370 0.0000 0.0000 0.0000 0.0000 0.1404 0.0002 0.0000 -0.0013 0.0000 0.5000 -0.0681 ( 78.55%) 0.8863* F 6 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.9161 -0.0030 0.0000 0.0000 0.0125 0.0011 0.0000 0.0018 0.0000 0.0428 -0.0242 39. (1.90406) BD ( 1) S 1- F 7 ( 21.45%) 0.4632* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0370 0.0000 0.1404 0.0002 0.0000 0.0000 -0.0013 -0.5000 -0.0681 ( 78.55%) 0.8863* F 7 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.0000 0.0000 0.9161 -0.0030 0.0125 0.0011 0.0000 0.0000 0.0018 -0.0428 -0.0242 ---------------- non-Lewis ---------------------------------------------------- 40. (0.33623) BD*( 1) S 1- F 2 ( 74.62%) 0.8639* S 1 s( 9.25%)p 9.40( 86.91%)d 0.42( 3.84%) 0.0000 0.0000 0.3033 -0.0226 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9312 -0.0435 0.0000 0.0000 0.0000 0.0000 0.1960 ( 25.38%) -0.5037* F 2 s( 17.04%)p 4.85( 82.70%)d 0.02( 0.26%) 0.0000 0.4128 -0.0028 0.0007 0.0000 0.0000 0.0000 0.0000 0.9094 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0508 41. (0.27969) BD*( 1) S 1- F 3 ( 78.55%) 0.8863* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7061 0.0370 0.0000 0.1404 0.0002 0.0000 0.0000 0.0013 -0.5000 -0.0681 ( 21.45%) -0.4632* F 3 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.0000 0.0000 -0.9161 0.0030 0.0125 0.0011 0.0000 0.0000 -0.0018 -0.0428 -0.0242 42. (0.27969) BD*( 1) S 1- F 4 ( 78.55%) 0.8863* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.7061 0.0370 0.0000 0.0000 0.0000 0.0000 0.1404 0.0002 0.0000 0.0013 0.0000 0.5000 -0.0681 ( 21.45%) -0.4632* F 4 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 -0.9161 0.0030 0.0000 0.0000 0.0125 0.0011 0.0000 -0.0018 0.0000 0.0428 -0.0242 43. (0.27969) BD*( 1) S 1- F 6 ( 78.55%) 0.8863* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 -0.7061 -0.0370 0.0000 0.0000 0.0000 0.0000 0.1404 0.0002 0.0000 -0.0013 0.0000 0.5000 -0.0681 ( 21.45%) -0.4632* F 6 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.9161 -0.0030 0.0000 0.0000 0.0125 0.0011 0.0000 0.0018 0.0000 0.0428 -0.0242 44. (0.27969) BD*( 1) S 1- F 7 ( 78.55%) 0.8863* S 1 s( 22.57%)p 2.30( 51.97%)d 1.13( 25.46%) 0.0000 0.0000 0.4750 -0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0370 0.0000 0.1404 0.0002 0.0000 0.0000 -0.0013 -0.5000 -0.0681 ( 21.45%) -0.4632* F 7 s( 15.82%)p 5.30( 83.93%)d 0.02( 0.24%) 0.0000 0.3978 0.0004 0.0000 0.0000 0.0000 0.9161 -0.0030 0.0125 0.0011 0.0000 0.0000 0.0018 -0.0428 -0.0242 45. (0.12412) RY ( 1) S 1 s( 0.85%)p 7.18( 6.10%)d99.99( 93.05%) 0.0000 0.0000 0.0708 0.0576 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2290 -0.0925 0.0000 0.0000 0.0000 0.0000 0.9646 46. (0.02517) RY ( 2) S 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 47. (0.02311) RY ( 3) S 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0000 0.0000 48. (0.02311) RY ( 4) S 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0000 0.0000 0.0000 49. (0.01893) RY ( 5) S 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0523 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0499 0.0000 0.0000 0.0000 50. (0.01893) RY ( 6) S 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0523 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0499 0.0000 0.0000 51. (0.01460) RY ( 7) S 1 s( 7.34%)p12.53( 92.00%)d 0.09( 0.65%) 0.0000 0.0000 0.0198 0.2703 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.9588 0.0000 0.0000 0.0000 0.0000 0.0809 52. (0.00186) RY ( 8) S 1 s( 92.35%)p 0.08( 7.08%)d 0.01( 0.57%) 0.0000 0.0000 -0.0017 0.9590 -0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.2647 0.0000 0.0000 0.0000 0.0000 -0.0753 53. (0.00000) RY ( 9) S 1 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 54. (0.00168) RY ( 1) F 2 s( 91.85%)p 0.08( 7.39%)d 0.01( 0.76%) 0.0000 0.0030 0.9580 0.0252 0.0000 0.0000 0.0000 0.0000 0.0071 0.2718 0.0000 0.0000 0.0000 0.0000 -0.0873 55. (0.00060) RY ( 2) F 2 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 -0.0172 0.8814 0.0000 0.0000 0.0000 0.0000 0.0000 0.4721 0.0000 0.0000 0.0000 56. (0.00060) RY ( 3) F 2 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.8814 0.0000 0.0000 0.0000 0.0000 0.4721 0.0000 0.0000 57. (0.00041) RY ( 4) F 2 s( 60.69%)p 0.41( 24.68%)d 0.24( 14.63%) 0.0000 -0.0066 -0.1260 0.7688 0.0000 0.0000 0.0000 0.0000 -0.0181 0.4965 0.0000 0.0000 0.0000 0.0000 0.3824 58. (0.00007) RY ( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00007) RY ( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00003) RY ( 7) F 2 s( 0.00%)p 1.00( 22.42%)d 3.46( 77.58%) 61. (0.00003) RY ( 8) F 2 s( 0.00%)p 1.00( 22.42%)d 3.46( 77.58%) 62. (0.00001) RY ( 9) F 2 s( 7.26%)p 1.66( 12.04%)d11.12( 80.70%) 63. (0.00000) RY (10) F 2 s( 40.22%)p 1.40( 56.13%)d 0.09( 3.65%) 64. (0.00132) RY ( 1) F 3 s( 80.17%)p 0.23( 18.49%)d 0.02( 1.35%) 0.0000 0.0014 0.8943 -0.0432 0.0000 0.0000 -0.0025 -0.3862 0.0029 0.1890 0.0000 0.0000 0.0728 0.0768 -0.0479 65. (0.00054) RY ( 2) F 3 s( 0.00%)p 1.00( 76.27%)d 0.31( 23.73%) 0.0000 0.0000 0.0000 0.0000 -0.0166 0.8732 0.0000 0.0000 0.0000 0.0000 -0.4849 -0.0463 0.0000 0.0000 0.0000 66. (0.00043) RY ( 3) F 3 s( 31.42%)p 1.56( 49.10%)d 0.62( 19.48%) 0.0000 0.0051 0.2026 0.5226 0.0000 0.0000 -0.0122 0.1519 0.0135 -0.6838 0.0000 0.0000 0.3491 0.1770 0.2039 67. (0.00029) RY ( 4) F 3 s( 45.73%)p 0.72( 32.79%)d 0.47( 21.49%) 0.0000 0.0047 0.0266 0.6757 0.0000 0.0000 -0.0121 0.2530 -0.0112 0.5134 0.0000 0.0000 -0.3004 0.3526 -0.0167 68. (0.00008) RY ( 5) F 3 s( 4.16%)p 2.23( 9.28%)d20.79( 86.56%) 69. (0.00006) RY ( 6) F 3 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 70. (0.00004) RY ( 7) F 3 s( 0.12%)p99.99( 20.95%)d99.99( 78.93%) 71. (0.00003) RY ( 8) F 3 s( 0.00%)p 1.00( 23.60%)d 3.24( 76.40%) 72. (0.00002) RY ( 9) F 3 s( 9.23%)p 3.44( 31.80%)d 6.39( 58.96%) 73. (0.00001) RY (10) F 3 s( 29.20%)p 1.30( 37.93%)d 1.13( 32.87%) 74. (0.00132) RY ( 1) F 4 s( 80.17%)p 0.23( 18.49%)d 0.02( 1.35%) 0.0000 0.0014 0.8943 -0.0432 -0.0025 -0.3862 0.0000 0.0000 0.0029 0.1890 0.0000 0.0728 0.0000 -0.0768 -0.0479 75. (0.00054) RY ( 2) F 4 s( 0.00%)p 1.00( 76.27%)d 0.31( 23.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.8732 0.0000 0.0000 -0.4849 0.0000 -0.0463 0.0000 0.0000 76. (0.00043) RY ( 3) F 4 s( 31.42%)p 1.56( 49.10%)d 0.62( 19.48%) 0.0000 0.0051 0.2026 0.5226 -0.0122 0.1519 0.0000 0.0000 0.0135 -0.6838 0.0000 0.3491 0.0000 -0.1770 0.2039 77. (0.00029) RY ( 4) F 4 s( 45.73%)p 0.72( 32.79%)d 0.47( 21.49%) 0.0000 0.0047 0.0266 0.6757 -0.0121 0.2530 0.0000 0.0000 -0.0112 0.5134 0.0000 -0.3004 0.0000 -0.3526 -0.0167 78. (0.00008) RY ( 5) F 4 s( 4.16%)p 2.23( 9.28%)d20.79( 86.56%) 79. (0.00006) RY ( 6) F 4 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 80. (0.00004) RY ( 7) F 4 s( 0.12%)p99.99( 20.95%)d99.99( 78.93%) 81. (0.00003) RY ( 8) F 4 s( 0.00%)p 1.00( 23.60%)d 3.24( 76.40%) 82. (0.00002) RY ( 9) F 4 s( 9.23%)p 3.44( 31.80%)d 6.39( 58.96%) 83. (0.00001) RY (10) F 4 s( 29.20%)p 1.30( 37.93%)d 1.13( 32.87%) 84. (0.00092) RY ( 1)Cl 5 s( 0.00%)p 1.00( 26.98%)d 2.71( 73.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.5190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8545 0.0000 0.0000 0.0000 85. (0.00092) RY ( 2)Cl 5 s( 0.00%)p 1.00( 26.98%)d 2.71( 73.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.5190 0.0000 0.0000 0.0000 0.0000 0.0000 0.8545 0.0000 0.0000 86. (0.00071) RY ( 3)Cl 5 s( 36.14%)p 0.93( 33.63%)d 0.84( 30.23%) 0.0000 0.0000 0.0143 0.5977 -0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.5763 0.0000 0.0000 0.0000 0.0000 -0.5498 87. (0.00023) RY ( 4)Cl 5 s( 0.00%)p 1.00( 73.06%)d 0.37( 26.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.8547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5190 0.0000 0.0000 0.0000 88. (0.00023) RY ( 5)Cl 5 s( 0.00%)p 1.00( 73.06%)d 0.37( 26.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.8547 0.0000 0.0000 0.0000 0.0000 0.0000 0.5190 0.0000 0.0000 89. (0.00015) RY ( 6)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 90. (0.00010) RY ( 7)Cl 5 s( 56.71%)p 0.73( 41.65%)d 0.03( 1.64%) 0.0000 0.0000 -0.0043 0.7496 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.6452 0.0000 0.0000 0.0000 0.0000 0.1282 91. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 92. (0.00002) RY ( 9)Cl 5 s( 11.00%)p 2.04( 22.44%)d 6.05( 66.56%) 93. (0.00000) RY (10)Cl 5 s( 96.17%)p 0.03( 2.83%)d 0.01( 0.99%) 94. (0.00132) RY ( 1) F 6 s( 80.17%)p 0.23( 18.49%)d 0.02( 1.35%) 0.0000 0.0014 0.8943 -0.0432 0.0025 0.3862 0.0000 0.0000 0.0029 0.1890 0.0000 -0.0728 0.0000 -0.0768 -0.0479 95. (0.00054) RY ( 2) F 6 s( 0.00%)p 1.00( 76.27%)d 0.31( 23.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.8732 0.0000 0.0000 0.4849 0.0000 -0.0463 0.0000 0.0000 96. (0.00043) RY ( 3) F 6 s( 31.42%)p 1.56( 49.10%)d 0.62( 19.48%) 0.0000 0.0051 0.2026 0.5226 0.0122 -0.1519 0.0000 0.0000 0.0135 -0.6838 0.0000 -0.3491 0.0000 -0.1770 0.2039 97. (0.00029) RY ( 4) F 6 s( 45.73%)p 0.72( 32.79%)d 0.47( 21.49%) 0.0000 0.0047 0.0266 0.6757 0.0121 -0.2530 0.0000 0.0000 -0.0112 0.5134 0.0000 0.3004 0.0000 -0.3526 -0.0167 98. (0.00008) RY ( 5) F 6 s( 4.16%)p 2.23( 9.28%)d20.79( 86.56%) 99. (0.00006) RY ( 6) F 6 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 100. (0.00004) RY ( 7) F 6 s( 0.12%)p99.99( 20.95%)d99.99( 78.93%) 101. (0.00003) RY ( 8) F 6 s( 0.00%)p 1.00( 23.60%)d 3.24( 76.40%) 102. (0.00002) RY ( 9) F 6 s( 9.23%)p 3.44( 31.80%)d 6.39( 58.96%) 103. (0.00001) RY (10) F 6 s( 29.20%)p 1.30( 37.93%)d 1.13( 32.87%) 104. (0.00132) RY ( 1) F 7 s( 80.17%)p 0.23( 18.49%)d 0.02( 1.35%) 0.0000 0.0014 0.8943 -0.0432 0.0000 0.0000 0.0025 0.3862 0.0029 0.1890 0.0000 0.0000 -0.0728 0.0768 -0.0479 105. (0.00054) RY ( 2) F 7 s( 0.00%)p 1.00( 76.27%)d 0.31( 23.73%) 0.0000 0.0000 0.0000 0.0000 -0.0166 0.8732 0.0000 0.0000 0.0000 0.0000 0.4849 -0.0463 0.0000 0.0000 0.0000 106. (0.00043) RY ( 3) F 7 s( 31.42%)p 1.56( 49.10%)d 0.62( 19.48%) 0.0000 0.0051 0.2026 0.5226 0.0000 0.0000 0.0122 -0.1519 0.0135 -0.6838 0.0000 0.0000 -0.3491 0.1770 0.2039 107. (0.00029) RY ( 4) F 7 s( 45.73%)p 0.72( 32.79%)d 0.47( 21.49%) 0.0000 0.0047 0.0266 0.6757 0.0000 0.0000 0.0121 -0.2530 -0.0112 0.5134 0.0000 0.0000 0.3004 0.3526 -0.0167 108. (0.00008) RY ( 5) F 7 s( 4.16%)p 2.23( 9.28%)d20.79( 86.56%) 109. (0.00006) RY ( 6) F 7 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 110. (0.00004) RY ( 7) F 7 s( 0.12%)p99.99( 20.95%)d99.99( 78.93%) 111. (0.00003) RY ( 8) F 7 s( 0.00%)p 1.00( 23.60%)d 3.24( 76.40%) 112. (0.00002) RY ( 9) F 7 s( 9.23%)p 3.44( 31.80%)d 6.39( 58.96%) 113. (0.00001) RY (10) F 7 s( 29.20%)p 1.30( 37.93%)d 1.13( 32.87%) 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 =============================================================================== 17. LP ( 2) F 2 -- -- 89.7 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 89.7 270.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 179.5 90.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 90.0 180.3 -- -- -- -- 23. LP ( 2) F 4 -- -- 179.5 0.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 90.0 90.3 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 92.9 180.0 -- -- -- -- 27. LP ( 3)Cl 5 -- -- 92.9 90.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 179.5 180.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 90.0 89.7 -- -- -- -- 33. LP ( 2) F 7 -- -- 179.5 270.0 -- -- -- -- 34. LP ( 3) F 7 -- -- 90.0 179.7 -- -- -- -- 36. BD ( 1) S 1- F 3 90.7 90.0 84.9 90.0 5.7 -- -- -- 37. BD ( 1) S 1- F 4 90.7 0.0 84.9 0.0 5.7 -- -- -- 38. BD ( 1) S 1- F 6 90.7 180.0 84.9 180.0 5.7 -- -- -- 39. BD ( 1) S 1- F 7 90.7 270.0 84.9 270.0 5.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 16. LP ( 1) F 2 51. RY ( 7) S 1 5.89 1.47 0.083 17. LP ( 2) F 2 42. BD*( 1) S 1- F 4 5.08 0.64 0.051 17. LP ( 2) F 2 43. BD*( 1) S 1- F 6 5.08 0.64 0.051 17. LP ( 2) F 2 48. RY ( 4) S 1 4.57 1.11 0.064 17. LP ( 2) F 2 49. RY ( 5) S 1 0.90 0.88 0.025 18. LP ( 3) F 2 41. BD*( 1) S 1- F 3 5.08 0.64 0.051 18. LP ( 3) F 2 44. BD*( 1) S 1- F 7 5.08 0.64 0.051 18. LP ( 3) F 2 47. RY ( 3) S 1 4.57 1.11 0.064 18. LP ( 3) F 2 50. RY ( 6) S 1 0.90 0.88 0.025 19. LP ( 1) F 3 44. BD*( 1) S 1- F 7 7.19 1.19 0.083 19. LP ( 1) F 3 50. RY ( 6) S 1 4.98 1.43 0.075 20. LP ( 2) F 3 40. BD*( 1) S 1- F 2 10.91 0.47 0.064 20. LP ( 2) F 3 47. RY ( 3) S 1 4.73 1.11 0.065 20. LP ( 2) F 3 51. RY ( 7) S 1 0.59 0.93 0.021 21. LP ( 3) F 3 42. BD*( 1) S 1- F 4 5.18 0.64 0.051 21. LP ( 3) F 3 43. BD*( 1) S 1- F 6 5.18 0.64 0.051 21. LP ( 3) F 3 46. RY ( 2) S 1 4.42 1.14 0.063 21. LP ( 3) F 3 49. RY ( 5) S 1 0.74 0.88 0.023 22. LP ( 1) F 4 43. BD*( 1) S 1- F 6 7.19 1.19 0.083 22. LP ( 1) F 4 49. RY ( 5) S 1 4.98 1.43 0.075 23. LP ( 2) F 4 40. BD*( 1) S 1- F 2 10.91 0.47 0.064 23. LP ( 2) F 4 48. RY ( 4) S 1 4.73 1.11 0.065 23. LP ( 2) F 4 51. RY ( 7) S 1 0.59 0.93 0.021 24. LP ( 3) F 4 41. BD*( 1) S 1- F 3 5.18 0.64 0.051 24. LP ( 3) F 4 44. BD*( 1) S 1- F 7 5.18 0.64 0.051 24. LP ( 3) F 4 46. RY ( 2) S 1 4.42 1.14 0.063 24. LP ( 3) F 4 50. RY ( 6) S 1 0.74 0.88 0.023 29. LP ( 1) F 6 42. BD*( 1) S 1- F 4 7.19 1.19 0.083 29. LP ( 1) F 6 49. RY ( 5) S 1 4.98 1.43 0.075 30. LP ( 2) F 6 40. BD*( 1) S 1- F 2 10.91 0.47 0.064 30. LP ( 2) F 6 48. RY ( 4) S 1 4.73 1.11 0.065 30. LP ( 2) F 6 51. RY ( 7) S 1 0.59 0.93 0.021 31. LP ( 3) F 6 41. BD*( 1) S 1- F 3 5.18 0.64 0.051 31. LP ( 3) F 6 44. BD*( 1) S 1- F 7 5.18 0.64 0.051 31. LP ( 3) F 6 46. RY ( 2) S 1 4.42 1.14 0.063 31. LP ( 3) F 6 50. RY ( 6) S 1 0.74 0.88 0.023 32. LP ( 1) F 7 41. BD*( 1) S 1- F 3 7.19 1.19 0.083 32. LP ( 1) F 7 50. RY ( 6) S 1 4.98 1.43 0.075 33. LP ( 2) F 7 40. BD*( 1) S 1- F 2 10.91 0.47 0.064 33. LP ( 2) F 7 47. RY ( 3) S 1 4.73 1.11 0.065 33. LP ( 2) F 7 51. RY ( 7) S 1 0.59 0.93 0.021 34. LP ( 3) F 7 42. BD*( 1) S 1- F 4 5.18 0.64 0.051 34. LP ( 3) F 7 43. BD*( 1) S 1- F 6 5.18 0.64 0.051 34. LP ( 3) F 7 46. RY ( 2) S 1 4.42 1.14 0.063 34. LP ( 3) F 7 49. RY ( 5) S 1 0.74 0.88 0.023 35. BD ( 1) S 1- F 2 40. BD*( 1) S 1- F 2 1.04 0.87 0.027 35. BD ( 1) S 1- F 2 41. BD*( 1) S 1- F 3 3.59 1.04 0.055 35. BD ( 1) S 1- F 2 42. BD*( 1) S 1- F 4 3.59 1.04 0.055 35. BD ( 1) S 1- F 2 43. BD*( 1) S 1- F 6 3.59 1.04 0.055 35. BD ( 1) S 1- F 2 44. BD*( 1) S 1- F 7 3.59 1.04 0.055 35. BD ( 1) S 1- F 2 45. RY ( 1) S 1 3.39 1.68 0.067 36. BD ( 1) S 1- F 3 40. BD*( 1) S 1- F 2 5.73 0.80 0.060 36. BD ( 1) S 1- F 3 41. BD*( 1) S 1- F 3 1.02 0.98 0.028 36. BD ( 1) S 1- F 3 42. BD*( 1) S 1- F 4 50.62 0.98 0.198 36. BD ( 1) S 1- F 3 43. BD*( 1) S 1- F 6 50.62 0.98 0.198 36. BD ( 1) S 1- F 3 44. BD*( 1) S 1- F 7 23.39 0.98 0.135 37. BD ( 1) S 1- F 4 40. BD*( 1) S 1- F 2 5.73 0.80 0.060 37. BD ( 1) S 1- F 4 41. BD*( 1) S 1- F 3 50.62 0.98 0.198 37. BD ( 1) S 1- F 4 42. BD*( 1) S 1- F 4 1.02 0.98 0.028 37. BD ( 1) S 1- F 4 43. BD*( 1) S 1- F 6 23.39 0.98 0.135 37. BD ( 1) S 1- F 4 44. BD*( 1) S 1- F 7 50.62 0.98 0.198 38. BD ( 1) S 1- F 6 40. BD*( 1) S 1- F 2 5.73 0.80 0.060 38. BD ( 1) S 1- F 6 41. BD*( 1) S 1- F 3 50.62 0.98 0.198 38. BD ( 1) S 1- F 6 42. BD*( 1) S 1- F 4 23.39 0.98 0.135 38. BD ( 1) S 1- F 6 43. BD*( 1) S 1- F 6 1.02 0.98 0.028 38. BD ( 1) S 1- F 6 44. BD*( 1) S 1- F 7 50.62 0.98 0.198 39. BD ( 1) S 1- F 7 40. BD*( 1) S 1- F 2 5.73 0.80 0.060 39. BD ( 1) S 1- F 7 41. BD*( 1) S 1- F 3 23.39 0.98 0.135 39. BD ( 1) S 1- F 7 42. BD*( 1) S 1- F 4 50.62 0.98 0.198 39. BD ( 1) S 1- F 7 43. BD*( 1) S 1- F 6 50.62 0.98 0.198 39. BD ( 1) S 1- F 7 44. BD*( 1) S 1- F 7 1.02 0.98 0.028 from unit 1 to unit 2 20. LP ( 2) F 3 85. RY ( 2)Cl 5 0.16 1.35 0.013 20. LP ( 2) F 3 86. RY ( 3)Cl 5 0.14 1.08 0.011 23. LP ( 2) F 4 84. RY ( 1)Cl 5 0.16 1.35 0.013 23. LP ( 2) F 4 86. RY ( 3)Cl 5 0.14 1.08 0.011 30. LP ( 2) F 6 84. RY ( 1)Cl 5 0.16 1.35 0.013 30. LP ( 2) F 6 86. RY ( 3)Cl 5 0.14 1.08 0.011 33. LP ( 2) F 7 85. RY ( 2)Cl 5 0.16 1.35 0.013 33. LP ( 2) F 7 86. RY ( 3)Cl 5 0.14 1.08 0.011 from unit 2 to unit 1 25. LP ( 1)Cl 5 40. BD*( 1) S 1- F 2 11.08 0.78 0.083 25. LP ( 1)Cl 5 41. BD*( 1) S 1- F 3 0.96 0.95 0.027 25. LP ( 1)Cl 5 42. BD*( 1) S 1- F 4 0.96 0.95 0.027 25. LP ( 1)Cl 5 43. BD*( 1) S 1- F 6 0.96 0.95 0.027 25. LP ( 1)Cl 5 44. BD*( 1) S 1- F 7 0.96 0.95 0.027 25. LP ( 1)Cl 5 45. RY ( 1) S 1 1.29 1.59 0.040 25. LP ( 1)Cl 5 51. RY ( 7) S 1 1.47 1.24 0.038 25. LP ( 1)Cl 5 52. RY ( 8) S 1 0.31 1.72 0.021 25. LP ( 1)Cl 5 57. RY ( 4) F 2 0.09 3.35 0.015 26. LP ( 2)Cl 5 42. BD*( 1) S 1- F 4 2.76 0.53 0.034 26. LP ( 2)Cl 5 43. BD*( 1) S 1- F 6 2.76 0.53 0.034 26. LP ( 2)Cl 5 48. RY ( 4) S 1 1.62 1.00 0.036 26. LP ( 2)Cl 5 49. RY ( 5) S 1 0.42 0.77 0.016 27. LP ( 3)Cl 5 41. BD*( 1) S 1- F 3 2.76 0.53 0.034 27. LP ( 3)Cl 5 44. BD*( 1) S 1- F 7 2.76 0.53 0.034 27. LP ( 3)Cl 5 47. RY ( 3) S 1 1.62 1.00 0.036 27. LP ( 3)Cl 5 50. RY ( 6) S 1 0.42 0.77 0.016 28. LP ( 4)Cl 5 40. BD*( 1) S 1- F 2 66.15 0.37 0.139 28. LP ( 4)Cl 5 41. BD*( 1) S 1- F 3 15.81 0.54 0.083 28. LP ( 4)Cl 5 42. BD*( 1) S 1- F 4 15.81 0.54 0.083 28. LP ( 4)Cl 5 43. BD*( 1) S 1- F 6 15.81 0.54 0.083 28. LP ( 4)Cl 5 44. BD*( 1) S 1- F 7 15.81 0.54 0.083 28. LP ( 4)Cl 5 45. RY ( 1) S 1 26.64 1.18 0.158 28. LP ( 4)Cl 5 52. RY ( 8) S 1 0.10 1.31 0.010 28. LP ( 4)Cl 5 53. RY ( 9) S 1 0.07 4.37 0.015 28. LP ( 4)Cl 5 54. RY ( 1) F 2 0.24 3.16 0.024 28. LP ( 4)Cl 5 57. RY ( 4) F 2 0.12 2.94 0.017 within unit 2 28. LP ( 4)Cl 5 86. RY ( 3)Cl 5 7.97 0.98 0.079 28. LP ( 4)Cl 5 92. RY ( 9)Cl 5 1.06 1.74 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F5S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.58305 2. CR ( 2) S 1 1.99999 -9.04981 3. CR ( 3) S 1 1.99998 -6.28338 4. CR ( 4) S 1 1.99998 -6.28338 5. CR ( 5) S 1 1.99998 -6.28158 6. CR ( 1) F 2 2.00000 -24.76476 7. CR ( 1) F 3 2.00000 -24.76531 8. CR ( 1) F 4 2.00000 -24.76531 14. CR ( 1) F 6 2.00000 -24.76531 15. CR ( 1) F 7 2.00000 -24.76531 16. LP ( 1) F 2 1.98872 -1.01177 51(v) 17. LP ( 2) F 2 1.96226 -0.46795 42(v),43(v),48(v),49(v) 18. LP ( 3) F 2 1.96226 -0.46795 41(v),44(v),47(v),50(v) 19. LP ( 1) F 3 1.98527 -1.01881 44(v),50(v) 20. LP ( 2) F 3 1.96392 -0.47292 40(v),47(v),51(v),85(r) 86(r) 21. LP ( 3) F 3 1.96057 -0.46841 42(v),43(v),46(v),49(v) 22. LP ( 1) F 4 1.98527 -1.01881 43(v),49(v) 23. LP ( 2) F 4 1.96392 -0.47292 40(v),48(v),51(v),84(r) 86(r) 24. LP ( 3) F 4 1.96057 -0.46841 41(v),44(v),46(v),50(v) 29. LP ( 1) F 6 1.98527 -1.01881 42(v),49(v) 30. LP ( 2) F 6 1.96392 -0.47292 40(v),48(v),51(v),84(r) 86(r) 31. LP ( 3) F 6 1.96057 -0.46841 41(v),44(v),46(v),50(v) 32. LP ( 1) F 7 1.98527 -1.01881 41(v),50(v) 33. LP ( 2) F 7 1.96392 -0.47292 40(v),47(v),51(v),85(r) 86(r) 34. LP ( 3) F 7 1.96057 -0.46841 42(v),43(v),46(v),49(v) 35. BD ( 1) S 1- F 2 1.96136 -0.86807 41(g),42(g),43(g),44(g) 45(g),40(g) 36. BD ( 1) S 1- F 3 1.90406 -0.80272 42(g),43(g),44(g),40(g) 41(g) 37. BD ( 1) S 1- F 4 1.90406 -0.80272 41(g),44(g),43(g),40(g) 42(g) 38. BD ( 1) S 1- F 6 1.90406 -0.80272 41(g),44(g),42(g),40(g) 43(g) 39. BD ( 1) S 1- F 7 1.90406 -0.80272 42(g),43(g),41(g),40(g) 44(g) ------ non-Lewis ---------------------------------- 40. BD*( 1) S 1- F 2 0.33623 -0.00221 41. BD*( 1) S 1- F 3 0.27969 0.17326 42. BD*( 1) S 1- F 4 0.27969 0.17326 43. BD*( 1) S 1- F 6 0.27969 0.17326 44. BD*( 1) S 1- F 7 0.27969 0.17326 45. RY ( 1) S 1 0.12412 0.80928 46. RY ( 2) S 1 0.02517 0.67142 47. RY ( 3) S 1 0.02311 0.64203 48. RY ( 4) S 1 0.02311 0.64203 49. RY ( 5) S 1 0.01893 0.41147 50. RY ( 6) S 1 0.01893 0.41147 51. RY ( 7) S 1 0.01460 0.45764 52. RY ( 8) S 1 0.00186 0.94340 53. RY ( 9) S 1 0.00000 3.99952 54. RY ( 1) F 2 0.00168 2.79133 55. RY ( 2) F 2 0.00060 1.56090 56. RY ( 3) F 2 0.00060 1.56090 57. RY ( 4) F 2 0.00041 2.56838 58. RY ( 5) F 2 0.00007 1.77647 59. RY ( 6) F 2 0.00007 1.83105 60. RY ( 7) F 2 0.00003 1.66122 61. RY ( 8) F 2 0.00003 1.66122 62. RY ( 9) F 2 0.00001 1.93728 63. RY (10) F 2 0.00000 2.71799 64. RY ( 1) F 3 0.00132 2.64115 65. RY ( 2) F 3 0.00054 1.54699 66. RY ( 3) F 3 0.00043 2.13492 67. RY ( 4) F 3 0.00029 2.36814 68. RY ( 5) F 3 0.00008 2.05130 69. RY ( 6) F 3 0.00006 1.77551 70. RY ( 7) F 3 0.00004 1.71923 71. RY ( 8) F 3 0.00003 1.65400 72. RY ( 9) F 3 0.00002 1.56518 73. RY (10) F 3 0.00001 2.70779 74. RY ( 1) F 4 0.00132 2.64115 75. RY ( 2) F 4 0.00054 1.54699 76. RY ( 3) F 4 0.00043 2.13492 77. RY ( 4) F 4 0.00029 2.36814 78. RY ( 5) F 4 0.00008 2.05130 79. RY ( 6) F 4 0.00006 1.77551 80. RY ( 7) F 4 0.00004 1.71923 81. RY ( 8) F 4 0.00003 1.65400 82. RY ( 9) F 4 0.00002 1.56518 83. RY (10) F 4 0.00001 2.70779 94. RY ( 1) F 6 0.00132 2.64115 95. RY ( 2) F 6 0.00054 1.54699 96. RY ( 3) F 6 0.00043 2.13492 97. RY ( 4) F 6 0.00029 2.36814 98. RY ( 5) F 6 0.00008 2.05130 99. RY ( 6) F 6 0.00006 1.77551 100. RY ( 7) F 6 0.00004 1.71923 101. RY ( 8) F 6 0.00003 1.65400 102. RY ( 9) F 6 0.00002 1.56518 103. RY (10) F 6 0.00001 2.70779 104. RY ( 1) F 7 0.00132 2.64115 105. RY ( 2) F 7 0.00054 1.54699 106. RY ( 3) F 7 0.00043 2.13492 107. RY ( 4) F 7 0.00029 2.36814 108. RY ( 5) F 7 0.00008 2.05130 109. RY ( 6) F 7 0.00006 1.77551 110. RY ( 7) F 7 0.00004 1.71923 111. RY ( 8) F 7 0.00003 1.65400 112. RY ( 9) F 7 0.00002 1.56518 113. RY (10) F 7 0.00001 2.70779 ------------------------------- Total Lewis 59.12979 ( 97.1740%) Valence non-Lewis 1.45497 ( 2.3911%) Rydberg non-Lewis 0.26461 ( 0.4349%) ------------------------------- Total unit 1 60.84937 (100.0000%) Charge unit 1 0.15063 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 9. CR ( 1)Cl 5 2.00000 -101.50845 10. CR ( 2)Cl 5 1.99999 -9.58392 11. CR ( 3)Cl 5 2.00000 -7.25885 12. CR ( 4)Cl 5 2.00000 -7.25885 13. CR ( 5)Cl 5 1.99999 -7.27121 25. LP ( 1)Cl 5 1.99087 -0.77931 40(r),51(r),45(r),41(r) 42(r),43(r),44(r),52(r) 57(r) 26. LP ( 2)Cl 5 1.97396 -0.36007 42(r),43(r),48(r),49(r) 27. LP ( 3)Cl 5 1.97396 -0.36007 41(r),44(r),47(r),50(r) 28. LP ( 4)Cl 5 1.20856 -0.36995 40(r),45(r),41(r),42(r) 43(r),44(r),86(g),92(g) 54(r),57(r),52(r),53(r) ------ non-Lewis ---------------------------------- 84. RY ( 1)Cl 5 0.00092 0.87254 85. RY ( 2)Cl 5 0.00092 0.87254 86. RY ( 3)Cl 5 0.00071 0.60714 87. RY ( 4)Cl 5 0.00023 0.51632 88. RY ( 5)Cl 5 0.00023 0.51632 89. RY ( 6)Cl 5 0.00015 0.83576 90. RY ( 7)Cl 5 0.00010 0.59979 91. RY ( 8)Cl 5 0.00003 0.82883 92. RY ( 9)Cl 5 0.00002 1.36539 93. RY (10)Cl 5 0.00000 4.04066 ------------------------------- Total Lewis 17.14733 ( 99.9807%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00330 ( 0.0193%) ------------------------------- Total unit 2 17.15063 (100.0000%) Charge unit 2 -0.15063 $CHOOSE LONE 2 3 3 3 4 3 5 4 6 3 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 6 S 1 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1503570 words of 99949491 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 1; restart with full density matrix 15 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 16 bonding pattern(s); 16 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 9.47 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 6 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 3.18 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 3.18 kcal/mol for reference 11 Delocalization list threshold set to 1.00 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 1.00 kcal/mol for reference 14 Delocalization list threshold set to 1.00 kcal/mol for reference 15 Delocalization list threshold set to 1.00 kcal/mol for reference 16 Reference 1: rho*=1.62085, f(w)=0.80876 converged after 44 iterations Reference 2: rho*=1.62085, f(w)=0.80876 converged after 44 iterations Reference 3: rho*=2.10006, f(w)=0.14741 converged after 5 iterations Reference 4: rho*=1.62085, f(w)=0.80876 converged after 44 iterations Reference 5: rho*=1.62085, f(w)=0.80876 converged after 44 iterations Reference 6: rho*=1.61333, f(w)=0.80418 converged after 34 iterations Reference 7: rho*=1.91014, f(w)=0.82732 converged after 34 iterations Reference 8: rho*=1.61333, f(w)=0.80418 converged after 34 iterations Reference 9: rho*=1.79700, f(w)=0.36222 converged after 26 iterations Reference 10: rho*=1.91014, f(w)=0.82732 converged after 34 iterations Reference 11: rho*=1.79700, f(w)=0.36222 converged after 26 iterations Reference 12: rho*=1.61333, f(w)=0.80418 converged after 34 iterations Reference 13: rho*=1.91014, f(w)=0.82732 converged after 34 iterations Reference 14: rho*=1.91014, f(w)=0.82732 converged after 34 iterations Reference 15: rho*=1.61333, f(w)=0.80418 converged after 34 iterations Reference 16: rho*=1.72288, f(w)=0.86470 converged after 22 iterations Multi-ref(16): D(W)=0.01720, F(W)=0.06460 converged after 231 iterations NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 21 using the NRTREF keyword of the $NBO keylist. fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.09612 1.62085 0.08772 0.80876 0.92702 0.92702 2 0.09612 1.62085 0.08772 0.80876 0.92702 0.92702 3 0.00000 2.10006 0.12846 0.14741 0.25096 0.25096 4 0.09612 1.62085 0.08772 0.80876 0.92702 0.92702 5 0.09612 1.62085 0.08772 0.80876 0.92702 0.92702 6 0.09679 1.61333 0.08686 0.80418 0.92570 0.92570 7 0.01633 1.91014 0.11432 0.82732 0.93692 0.93692 8 0.09679 1.61333 0.08686 0.80418 0.92570 0.92570 9 0.00000 1.79700 0.09896 0.36222 0.79974 0.79974 10 0.01633 1.91014 0.11432 0.82732 0.93692 0.93692 11 0.00000 1.79700 0.09896 0.36222 0.79974 0.79974 12 0.09679 1.61333 0.08686 0.80418 0.92570 0.92570 13 0.01633 1.91014 0.11432 0.82732 0.93692 0.93692 14 0.01633 1.91014 0.11432 0.82732 0.93692 0.93692 15 0.09679 1.61333 0.08686 0.80418 0.92570 0.92570 16 0.16305 1.72288 0.09980 0.86470 0.95206 0.95206 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 0 0 1 1 1 1 2. F 0 4 0 0 0 0 0 3. F 0 0 4 0 0 0 0 4. F 1 0 0 3 0 0 0 5. Cl 1 0 0 0 3 0 0 6. F 1 0 0 0 0 3 0 7. F 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 7.03 2* 7.03 S 1- F 3, ( S 1- F 7), ( F 3), F 7 3* 7.03 S 1- F 3, ( S 1- F 4), ( F 3), F 4 4* 7.03 S 1- F 3, ( S 1- F 6), ( F 3), F 6 5* 6.12 S 1- F 2, ( S 1- F 4), ( F 2), F 4 6* 6.12 S 1- F 2, ( S 1- F 6), ( F 2), F 6 7* 6.12 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1- F 7), ( F 2), ( F 3), F 4, F 7 8* 6.12 S 1- F 2, S 1- F 3, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 3), F 6, F 7 9* 3.84 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( F 2), ( F 3), Cl 5 10*(2) 2.70 S 1- F 2, ( S 1- F 7), ( F 2), F 7 11*(2) 2.70 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( F 2), ( F 3), F 4, F 6 12* 2.57 S 1- F 2, ( S 1-Cl 5), ( F 2), Cl 5 13* 2.57 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( F 2), ( F 3), F 4, Cl 5 14* 2.57 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 2), ( F 3), Cl 5, F 6 15* 2.57 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 7), ( F 2), ( F 3), Cl 5, F 7 16 1.54 S 1- F 3, ( F 3) 17* 1.39 S 1- F 3, ( S 1-Cl 5), ( F 3), Cl 5 18 1.35 S 1- F 2, S 1- F 3, ( S 1- F 4), ( F 2), ( F 3), F 4 19 1.35 S 1- F 2, S 1- F 3, ( S 1- F 6), ( F 2), ( F 3), F 6 20 1.35 S 1- F 2, ( F 2) 21 1.35 S 1- F 2, S 1- F 3, ( S 1- F 7), ( F 2), ( F 3), F 7 22 0.28 S 1- F 2, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 2), F 4, F 6 23 0.28 S 1- F 2, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 2), F 4, F 7 24 0.28 S 1- F 2, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 6, F 7 25 0.28 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), ( F 3), F 4, F 6, F 7 26 0.26 S 1- F 2, ( S 1- F 4), S 1- F 6, ( S 1- F 7), ( F 2), F 4, ( F 6), F 7 27 0.26 S 1- F 2, ( S 1- F 4), ( S 1- F 6), S 1- F 7, ( F 2), F 4, F 6, ( F 7) 28 0.26 S 1- F 2, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 4), F 6, F 7 29 0.26 S 1- F 2, S 1- F 3, S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 3), ( F 3), F 4, F 6, F 7 30 0.25 S 1- F 4, ( S 1- F 7), ( F 4), F 7 31 0.25 S 1- F 6, ( S 1- F 7), ( F 6), F 7 32 0.25 S 1- F 3, S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( F 3), ( F 3), F 4, F 6 33 0.25 S 1- F 3, ( S 1- F 4), ( S 1- F 6), S 1- F 7, ( F 3), F 4, F 6, ( F 7) 34 0.24 S 1- F 2, S 1- F 2, ( S 1- F 4), ( S 1- F 6), ( F 2), ( F 2), F 4, F 6 35 0.24 S 1- F 2, S 1- F 2, ( S 1- F 4), ( S 1- F 7), ( F 2), ( F 2), F 4, F 7 36 0.24 S 1- F 2, S 1- F 2, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 2), F 6, F 7 37 0.24 S 1- F 2, S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 2), ( F 3), F 4, F 6, F 7 38 0.22 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( F 3), ( F 3), Cl 5 39 0.22 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( F 3), ( F 4), Cl 5 40 0.22 S 1- F 3, ( S 1-Cl 5), S 1- F 6, ( F 3), Cl 5, ( F 6) 41 0.22 S 1- F 3, ( S 1-Cl 5), S 1- F 7, ( F 3), Cl 5, ( F 7) 42 0.22 ( S 1- F 4), ( S 1-Cl 5), S 1, F 4 43 0.22 ( S 1-Cl 5), ( S 1- F 6), S 1, F 6 44 0.22 S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 3), F 4, F 7 45 0.22 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 46 0.19 S 1- F 2, ( S 1- F 4), ( S 1-Cl 5), S 1, ( F 2), ( F 3), F 4, Cl 5 47 0.19 S 1- F 2, ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 2), ( F 3), Cl 5, F 6 48 0.19 S 1- F 2, ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 2), ( F 3), Cl 5, F 7 49 0.19 S 1- F 2, ( S 1- F 4), ( S 1-Cl 5), S 1, ( F 2), Cl 5 50 0.19 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 2), ( F 3), Cl 5, F 7 51 0.19 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 2), ( F 3), Cl 5, F 6 52 0.19 S 1- F 2, ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 2), Cl 5 53 0.19 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), ( F 3), Cl 5, F 7 54 0.19 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 2), ( F 3), F 4, Cl 5 55 0.19 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 2), ( F 3), F 4, Cl 5 56 0.19 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), ( F 3), Cl 5, F 6 57 0.19 S 1- F 2, ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 2), Cl 5 58 0.16 ( S 1- F 4), ( S 1- F 7), S 1, F 7 59 0.16 ( S 1- F 6), ( S 1- F 7), S 1, F 7 60 0.16 ( S 1- F 4), ( S 1- F 6), S 1, ( F 3), F 4, F 6 61 0.16 S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 4, F 6 62 0.15 ( S 1- F 4), ( S 1- F 6), S 1, ( F 2), F 4, F 6 63 0.15 ( S 1- F 4), ( S 1- F 7), S 1, ( F 2), F 4, F 7 64 0.15 ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 6, F 7 65 0.15 S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), ( F 3), F 4, F 6, F 7 66 0.15 ( S 1-Cl 5), ( S 1- F 7), S 1, F 7 67 0.15 S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 3), F 4, F 6 68 0.14 S 1- F 2, ( S 1- F 4), S 1-Cl 5, ( S 1- F 6), ( F 2), F 4, (Cl 5), F 6 69 0.14 S 1- F 2, ( S 1- F 4), S 1-Cl 5, ( S 1- F 7), ( F 2), F 4, (Cl 5), F 7 70 0.14 S 1- F 2, S 1-Cl 5, ( S 1- F 6), ( S 1- F 7), ( F 2), (Cl 5), F 6, F 7 71 0.14 S 1- F 2, S 1- F 3, ( S 1- F 4), S 1-Cl 5, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 3), F 4, (Cl 5), F 6, F 7 72 0.14 ( S 1-Cl 5), S 1- F 7, Cl 5, ( F 7) 73 0.14 S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), S 1- F 6, ( F 3), F 4, Cl 5, ( F 6) 74 0.14 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 4), Cl 5, F 6 75 0.14 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 7), ( F 3), ( F 3), Cl 5, F 7 76 0.13 S 1-Cl 5, ( S 1- F 7), (Cl 5), F 7 77 0.13 S 1- F 3, ( S 1- F 4), S 1-Cl 5, ( S 1- F 6), ( F 3), F 4, (Cl 5), F 6 78 0.13 S 1- F 4, ( S 1- F 6), ( F 4), F 6 79 0.13 ( S 1- F 4), S 1- F 6, F 4, ( F 6) 80 0.13 ( S 1- F 4), S 1- F 7, F 4, ( F 7) 81 0.13 ( S 1- F 6), S 1- F 7, F 6, ( F 7) 82 0.13 S 1- F 3, S 1- F 3, ( S 1- F 4), ( S 1- F 7), ( F 3), ( F 3), F 4, F 7 83 0.13 S 1- F 3, ( S 1- F 4), S 1- F 6, ( S 1- F 7), ( F 3), F 4, ( F 6), F 7 84 0.13 S 1- F 3, S 1- F 3, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 3), F 6, F 7 85 0.13 S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 4), F 6, F 7 86 0.13 S 1- F 4, ( S 1-Cl 5), ( F 4), Cl 5 87 0.13 ( S 1-Cl 5), S 1- F 6, Cl 5, ( F 6) 88 0.13 S 1- F 3, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( F 3), ( F 3), F 4, Cl 5 89 0.13 S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), S 1- F 7, ( F 3), F 4, Cl 5, ( F 7) 90 0.13 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 3), Cl 5, F 6 91 0.13 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1- F 7, ( F 3), Cl 5, F 6, ( F 7) 92 0.13 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), ( F 3), ( F 4), Cl 5, F 7 93 0.13 S 1- F 3, ( S 1-Cl 5), S 1- F 6, ( S 1- F 7), ( F 3), Cl 5, ( F 6), F 7 94 0.12 S 1- F 2, S 1- F 3, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( F 2), ( F 3), ( F 3), F 4, Cl 5 95 0.12 S 1- F 2, S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 2), ( F 3), ( F 3), Cl 5, F 6 96 0.12 S 1- F 2, S 1- F 4, ( S 1-Cl 5), ( F 2), ( F 4), Cl 5 97 0.12 S 1- F 2, S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), ( F 2), ( F 3), ( F 4), Cl 5, F 7 98 0.12 S 1- F 2, ( S 1-Cl 5), S 1- F 6, ( F 2), Cl 5, ( F 6) 99 0.12 S 1- F 2, S 1- F 3, ( S 1-Cl 5), S 1- F 6, ( S 1- F 7), ( F 2), ( F 3), Cl 5, ( F 6), F 7 100 0.12 S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), S 1- F 7, ( F 2), ( F 3), F 4, Cl 5, ( F 7) 101 0.12 S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1- F 7, ( F 2), ( F 3), Cl 5, F 6, ( F 7) 102 0.12 ( S 1- F 4), ( S 1- F 7), S 1, F 4 103 0.12 ( S 1- F 6), ( S 1- F 7), S 1, F 6 104 0.12 ( S 1- F 4), ( S 1- F 6), S 1, F 4 105 0.12 S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 4, F 7 106 0.12 ( S 1- F 4), ( S 1- F 6), S 1, F 6 107 0.12 S 1- F 3, ( S 1- F 4), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 108 0.12 ( S 1- F 4), ( S 1- F 7), S 1, ( F 3), F 4, F 7 109 0.12 ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 110 0.12 ( S 1-Cl 5), S 1, ( F 3), Cl 5 111 0.12 S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), S 1, ( F 3), Cl 5 112 0.12 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 3), Cl 5 113 0.12 S 1- F 3, ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 3), Cl 5 114 0.11 S 1- F 2, S 1- F 2, S 1- F 3, ( S 1- F 4), ( S 1-Cl 5), ( F 2), ( F 2), ( F 3), F 4, Cl 5 115 0.11 S 1- F 2, S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 2), ( F 2), ( F 3), Cl 5, F 6 116 0.11 S 1- F 2, S 1- F 2, ( S 1-Cl 5), ( F 2), ( F 2), Cl 5 117 0.11 S 1- F 2, S 1- F 2, S 1- F 3, ( S 1-Cl 5), ( S 1- F 7), ( F 2), ( F 2), ( F 3), Cl 5, F 7 118-181 3.45 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0944 0.6053 0.6579 0.6579 0.7375 0.6579 0.6579 c --- 0.2551 0.2711 0.2711 0.5609 0.2711 0.2711 i --- 0.3502 0.3867 0.3867 0.1767 0.3867 0.3867 2. F t 0.6053 3.3861 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.2551 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3502 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.6579 0.0000 3.3264 0.0000 0.0000 0.0000 0.0000 c 0.2711 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3867 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. F t 0.6579 0.0000 0.0000 3.3264 0.0000 0.0000 0.0000 c 0.2711 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.3867 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. Cl t 0.7375 0.0000 0.0000 0.0000 3.2396 0.0000 0.0000 c 0.5609 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1767 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6579 0.0000 0.0000 0.0000 0.0000 3.3264 0.0000 c 0.2711 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3867 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. F t 0.6579 0.0000 0.0000 0.0000 0.0000 0.0000 3.3264 c 0.2711 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3867 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.9742 1.9005 2.0737 2. F 0.6053 0.2551 0.3502 3. F 0.6579 0.2711 0.3867 4. F 0.6579 0.2711 0.3867 5. Cl 0.7375 0.5609 0.1767 6. F 0.6579 0.2711 0.3867 7. F 0.6579 0.2711 0.3867 $NRTSTR STR ! Wgt = 7.03% LONE 2 4 3 4 4 3 5 3 6 3 7 3 END BOND S 1 4 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 7.03% LONE 2 4 3 3 4 3 5 3 6 3 7 4 END BOND S 1 3 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 7.03% LONE 2 4 3 3 4 4 5 3 6 3 7 3 END BOND S 1 3 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 7.03% LONE 2 4 3 3 4 3 5 3 6 4 7 3 END BOND S 1 3 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 6.12% LONE 2 3 3 4 4 4 5 3 6 3 7 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 6.12% LONE 2 3 3 4 4 3 5 3 6 4 7 3 END BOND S 1 2 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 6.12% LONE 2 3 3 3 4 4 5 3 6 3 7 4 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 6.12% LONE 2 3 3 3 4 3 5 3 6 4 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END STR ! Wgt = 3.84% LONE 2 3 3 3 4 3 5 4 6 3 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 2.70% LONE 2 3 3 4 4 3 5 3 6 3 7 4 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 2.70% LONE 2 3 3 3 4 4 5 3 6 4 7 3 END BOND S 1 2 S 1 3 S 1 5 S 1 7 END END STR ! Wgt = 2.57% LONE 2 3 3 4 4 3 5 4 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 2.57% LONE 2 3 3 3 4 4 5 4 6 3 7 3 END BOND S 1 2 S 1 3 S 1 6 S 1 7 END END STR ! Wgt = 2.57% LONE 2 3 3 3 4 3 5 4 6 4 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 7 END END STR ! Wgt = 2.57% LONE 2 3 3 3 4 3 5 4 6 3 7 4 END BOND S 1 2 S 1 3 S 1 4 S 1 6 END END STR ! Wgt = 1.39% LONE 2 4 3 3 4 3 5 4 6 3 7 3 END BOND S 1 3 S 1 4 S 1 6 S 1 7 END END $END Maximum scratch memory used by NBO was 1965110 words (14.99 MB) Maximum scratch memory used by G09NBO was 73111 words (0.56 MB) Read Unf file /scratch/webmo-13362/402330/Gau-7545.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SClF5 NAtoms= 7 NBasis= 113 NBsUse= 113 ICharg= 0 Multip= 1 NE= 78 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -1357.44688730 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Cl1F5S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SClF5\\0,1\S\F,1,1.602253\F,1,1.610101255,2,89.31742408\F,1,1.61010 1255,2,89.31742408,3,-90.,0\Cl,1,2.102546,3,90.68257592,2,180.,0\F,1,1 .610101255,2,89.31742408,3,90.,0\F,1,1.610101255,2,89.31742408,3,180., 0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1357.4468873\RMSD=9.622e-09 \Dipole=0.,0.,-0.1242847\Quadrupole=-0.3880733,-0.3880733,0.7761466,0. ,0.,0.\PG=C04V [C4(F1S1Cl1),2SGV(F2)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 48.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:08:38 2019.