Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402323/Gau-29802.inp" -scrdir="/scratch/webmo-13362/402323/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29803. 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 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; ----- SCl5F ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.18849 B2 2.18849 B3 2.19072 B4 2.18849 B5 1.63496 B6 2.18849 A1 89.95352 A2 91.63208 A3 89.95352 A4 88.36792 A5 89.95352 D1 -91.63142 D2 -176.73716 D3 88.36858 D4 176.73716 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.188487 3 17 0 2.188486 0.000000 0.001775 4 17 0 -0.062344 2.188940 -0.062394 5 17 0 0.003548 -0.124561 -2.184936 6 9 0 0.046528 -1.633632 0.046566 7 17 0 -2.184938 -0.124561 0.001775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.188487 0.000000 3 Cl 2.188487 3.093732 0.000000 4 Cl 2.190716 3.140352 3.140352 0.000000 5 Cl 2.188487 4.375198 3.093732 3.140352 0.000000 6 F 1.634958 2.694206 2.694206 3.825674 2.694206 7 Cl 2.188487 3.093732 4.375198 3.140352 3.093732 6 7 6 F 0.000000 7 Cl 2.694206 0.000000 Stoichiometry Cl5FS Framework group C4V[C4(FSCl),2SGV(Cl2)] 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 -0.166264 2 17 0 0.000000 2.187599 -0.228595 3 17 0 -2.187599 0.000000 -0.228595 4 17 0 0.000000 0.000000 2.024452 5 17 0 0.000000 -2.187599 -0.228595 6 9 0 0.000000 0.000000 -1.801222 7 17 0 2.187599 0.000000 -0.228595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9224956 0.9224956 0.7549886 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 0.2518010000D+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 **** 3 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 **** 4 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 **** 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 0.2518010000D+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 **** There are 56 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 30 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 30 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 129 basis functions, 340 primitive gaussians, 129 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.1941951566 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= 129 RedAO= T EigKep= 7.40D-03 NBF= 56 13 30 30 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 56 13 30 30 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 (B2) (A1) (E) (E) (A1) (A1) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (B1) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (A2) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (A2) (E) (E) (B1) (A1) (E) (E) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. DSYEVD-2 returned Info= 85 IAlg= 4 N= 56 NDim= 129 NE2= 259687 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2798.82097928 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (A1) (A1) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (B1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B1) (A1) (B2) (A2) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59279-101.58843-101.58843-101.58843-101.58843 Alpha occ. eigenvalues -- -89.22074 -24.76566 -9.51037 -9.50614 -9.50613 Alpha occ. eigenvalues -- -9.50613 -9.50611 -8.24636 -7.27609 -7.27190 Alpha occ. eigenvalues -- -7.27186 -7.27186 -7.27186 -7.26329 -7.26329 Alpha occ. eigenvalues -- -7.25907 -7.25906 -7.25906 -7.25906 -7.25901 Alpha occ. eigenvalues -- -7.25900 -7.25900 -7.25899 -6.21121 -6.20935 Alpha occ. eigenvalues -- -6.20935 -1.27502 -0.98633 -0.87344 -0.87344 Alpha occ. eigenvalues -- -0.85423 -0.83732 -0.75543 -0.59663 -0.56822 Alpha occ. eigenvalues -- -0.56822 -0.46781 -0.46781 -0.42259 -0.40692 Alpha occ. eigenvalues -- -0.38375 -0.37914 -0.37914 -0.36033 -0.35333 Alpha occ. eigenvalues -- -0.35333 -0.35085 -0.33362 -0.33362 -0.32200 Alpha virt. eigenvalues -- -0.24313 -0.12588 -0.12588 -0.05737 0.24522 Alpha virt. eigenvalues -- 0.30795 0.30795 0.31661 0.34566 0.34792 Alpha virt. eigenvalues -- 0.34865 0.36396 0.36396 0.37360 0.37360 Alpha virt. eigenvalues -- 0.38211 0.40624 0.47759 0.48001 0.48001 Alpha virt. eigenvalues -- 0.49470 0.49707 0.49707 0.53247 0.54631 Alpha virt. eigenvalues -- 0.54631 0.55682 0.56163 0.59434 0.60878 Alpha virt. eigenvalues -- 0.65048 0.65048 0.68068 0.80531 0.80937 Alpha virt. eigenvalues -- 0.80937 0.82901 0.83111 0.83203 0.83564 Alpha virt. eigenvalues -- 0.83564 0.84032 0.85208 0.85208 0.86540 Alpha virt. eigenvalues -- 0.86540 0.87074 0.87390 0.87690 0.87954 Alpha virt. eigenvalues -- 0.96968 0.96968 0.97893 1.14583 1.17134 Alpha virt. eigenvalues -- 1.17134 1.18952 1.23773 1.24713 1.35129 Alpha virt. eigenvalues -- 1.35129 1.77864 1.84572 1.91048 1.91048 Alpha virt. eigenvalues -- 2.01689 2.58837 3.79320 4.09994 4.22145 Alpha virt. eigenvalues -- 4.22145 4.22184 4.24644 4.76272 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (E)--O (E)--O (A1)--O Eigenvalues -- -101.59279-101.58843-101.58843-101.58843-101.58843 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00002 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1.98846 5 2PZ 1.98758 6 3S 1.38801 7 3PX 0.90368 8 3PY 0.90368 9 3PZ 0.79542 10 4S 0.47572 11 4PX 0.34694 12 4PY 0.34694 13 4PZ 0.18928 14 5XX 0.06884 15 5YY 0.06884 16 5ZZ 0.07239 17 5XY 0.02369 18 5XZ 0.03666 19 5YZ 0.03666 20 2 Cl 1S 1.99866 21 2S 1.98840 22 2PX 1.99259 23 2PY 1.98758 24 2PZ 1.99261 25 3S 1.49455 26 3PX 1.34837 27 3PY 0.86123 28 3PZ 1.34467 29 4S 0.52164 30 4PX 0.63143 31 4PY 0.25283 32 4PZ 0.62923 33 5XX -0.02363 34 5YY 0.01526 35 5ZZ -0.02393 36 5XY 0.00216 37 5XZ 0.00009 38 5YZ 0.00215 39 3 Cl 1S 1.99866 40 2S 1.98840 41 2PX 1.98758 42 2PY 1.99259 43 2PZ 1.99261 44 3S 1.49455 45 3PX 0.86123 46 3PY 1.34837 47 3PZ 1.34467 48 4S 0.52164 49 4PX 0.25283 50 4PY 0.63143 51 4PZ 0.62923 52 5XX 0.01526 53 5YY -0.02363 54 5ZZ -0.02393 55 5XY 0.00216 56 5XZ 0.00215 57 5YZ 0.00009 58 4 Cl 1S 1.99866 59 2S 1.98837 60 2PX 1.99259 61 2PY 1.99259 62 2PZ 1.98762 63 3S 1.49407 64 3PX 1.34557 65 3PY 1.34557 66 3PZ 0.85893 67 4S 0.52433 68 4PX 0.62649 69 4PY 0.62649 70 4PZ 0.27205 71 5XX -0.02405 72 5YY -0.02405 73 5ZZ 0.01517 74 5XY 0.00008 75 5XZ 0.00218 76 5YZ 0.00218 77 5 Cl 1S 1.99866 78 2S 1.98840 79 2PX 1.99259 80 2PY 1.98758 81 2PZ 1.99261 82 3S 1.49455 83 3PX 1.34837 84 3PY 0.86123 85 3PZ 1.34467 86 4S 0.52164 87 4PX 0.63143 88 4PY 0.25283 89 4PZ 0.62923 90 5XX -0.02363 91 5YY 0.01526 92 5ZZ -0.02393 93 5XY 0.00216 94 5XZ 0.00009 95 5YZ 0.00215 96 6 F 1S 1.99312 97 2S 0.95169 98 2PX 1.19258 99 2PY 1.19258 100 2PZ 0.88917 101 3S 0.99063 102 3PX 0.74709 103 3PY 0.74709 104 3PZ 0.54353 105 4XX 0.00397 106 4YY 0.00397 107 4ZZ 0.03821 108 4XY 0.00017 109 4XZ 0.00354 110 4YZ 0.00354 111 7 Cl 1S 1.99866 112 2S 1.98840 113 2PX 1.98758 114 2PY 1.99259 115 2PZ 1.99261 116 3S 1.49455 117 3PX 0.86123 118 3PY 1.34837 119 3PZ 1.34467 120 4S 0.52164 121 4PX 0.25283 122 4PY 0.63143 123 4PZ 0.62923 124 5XX 0.01526 125 5YY -0.02363 126 5ZZ -0.02393 127 5XY 0.00216 128 5XZ 0.00215 129 5YZ 0.00009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.003549 0.119031 0.119031 0.116971 0.119031 0.014150 2 Cl 0.119031 17.105421 -0.069344 -0.056761 0.007705 -0.020832 3 Cl 0.119031 -0.069344 17.105421 -0.056761 -0.069344 -0.020832 4 Cl 0.116971 -0.056761 -0.056761 17.131213 -0.056761 0.003681 5 Cl 0.119031 0.007705 -0.069344 -0.056761 17.105421 -0.020832 6 F 0.014150 -0.020832 -0.020832 0.003681 -0.020832 9.366376 7 Cl 0.119031 -0.069344 0.007705 -0.056761 -0.069344 -0.020832 7 1 S 0.119031 2 Cl -0.069344 3 Cl 0.007705 4 Cl -0.056761 5 Cl -0.069344 6 F -0.020832 7 Cl 17.105421 Mulliken charges: 1 1 S 0.389207 2 Cl -0.015876 3 Cl -0.015876 4 Cl -0.024821 5 Cl -0.015876 6 F -0.300879 7 Cl -0.015876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.389207 2 Cl -0.015876 3 Cl -0.015876 4 Cl -0.024821 5 Cl -0.015876 6 F -0.300879 7 Cl -0.015876 Electronic spatial extent (au): = 1710.1291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3314 Tot= 0.3314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5696 YY= -80.5696 ZZ= -81.8867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4390 YY= 0.4390 ZZ= -0.8781 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6805 XYY= 0.0000 XXY= 0.0000 XXZ= -4.0216 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0216 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.2873 YYYY= -740.2873 ZZZZ= -475.2947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -274.5364 XXZZ= -221.9531 YYZZ= -221.9531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.791941951566D+02 E-N=-8.606929615013D+03 KE= 2.790093324044D+03 Symmetry A1 KE= 1.602513974349D+03 Symmetry A2 KE= 9.167165408239D+01 Symmetry B1 KE= 5.479538478061D+02 Symmetry B2 KE= 5.479538478061D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.592790 136.906917 2 (B2)--O -101.588431 136.906812 3 (E)--O -101.588431 136.906920 4 (E)--O -101.588431 136.906920 5 (A1)--O -101.588431 136.906977 6 (A1)--O -89.220739 120.981683 7 (A1)--O -24.765658 37.079301 8 (A1)--O -9.510366 21.546383 9 (B2)--O -9.506140 21.546194 10 (E)--O -9.506132 21.546352 11 (E)--O -9.506132 21.546352 12 (A1)--O -9.506112 21.546182 13 (A1)--O -8.246361 18.525442 14 (A1)--O -7.276094 20.535371 15 (A1)--O -7.271896 20.531424 16 (B2)--O -7.271862 20.534775 17 (E)--O -7.271860 20.535932 18 (E)--O -7.271860 20.535932 19 (E)--O -7.263294 20.552937 20 (E)--O -7.263294 20.552937 21 (B2)--O -7.259065 20.552586 22 (E)--O -7.259060 20.553466 23 (E)--O -7.259060 20.553466 24 (A1)--O -7.259056 20.554332 25 (A2)--O -7.259006 20.550024 26 (E)--O -7.258999 20.552525 27 (E)--O -7.258999 20.552525 28 (B1)--O -7.258989 20.555095 29 (A1)--O -6.211210 17.517358 30 (E)--O -6.209352 17.523460 31 (E)--O -6.209352 17.523460 32 (A1)--O -1.275025 3.578416 33 (A1)--O -0.986328 2.649594 34 (E)--O -0.873441 2.940754 35 (E)--O -0.873441 2.940754 36 (A1)--O -0.854230 3.195135 37 (B2)--O -0.837317 3.315558 38 (A1)--O -0.755425 3.491671 39 (A1)--O -0.596628 2.886651 40 (E)--O -0.568220 2.503933 41 (E)--O -0.568220 2.503933 42 (E)--O -0.467809 2.819343 43 (E)--O -0.467809 2.819343 44 (A1)--O -0.422589 2.575902 45 (B1)--O -0.406924 2.028602 46 (B2)--O -0.383752 2.518305 47 (E)--O -0.379137 2.440321 48 (E)--O -0.379137 2.440321 49 (A1)--O -0.360332 2.416153 50 (E)--O -0.353332 2.448883 51 (E)--O -0.353332 2.448883 52 (B2)--O -0.350847 2.457864 53 (E)--O -0.333617 2.652098 54 (E)--O -0.333617 2.652098 55 (A2)--O -0.321996 2.702106 56 (A1)--V -0.243130 3.237036 57 (E)--V -0.125880 3.214623 58 (E)--V -0.125880 3.214623 59 (A1)--V -0.057369 3.673706 60 (A1)--V 0.245215 2.075296 61 (E)--V 0.307949 2.554104 62 (E)--V 0.307949 2.554104 63 (A1)--V 0.316613 2.541027 64 (B1)--V 0.345660 2.908699 65 (A1)--V 0.347921 2.174293 66 (B2)--V 0.348648 2.227823 67 (E)--V 0.363956 2.602053 68 (E)--V 0.363956 2.602053 69 (E)--V 0.373596 2.616996 70 (E)--V 0.373596 2.616996 71 (A1)--V 0.382108 2.045380 72 (A1)--V 0.406238 2.624179 73 (B2)--V 0.477593 2.698512 74 (E)--V 0.480007 2.581926 75 (E)--V 0.480007 2.581926 76 (B2)--V 0.494703 2.581027 77 (E)--V 0.497073 2.691194 78 (E)--V 0.497073 2.691194 79 (A2)--V 0.532470 2.592653 80 (E)--V 0.546306 2.452914 81 (E)--V 0.546306 2.452914 82 (A1)--V 0.556820 2.478479 83 (B1)--V 0.561632 2.291591 84 (B2)--V 0.594337 2.858403 85 (A1)--V 0.608785 3.327833 86 (E)--V 0.650484 2.717891 87 (E)--V 0.650484 2.717891 88 (A1)--V 0.680677 3.277533 89 (B2)--V 0.805306 2.636672 90 (E)--V 0.809371 2.683879 91 (E)--V 0.809371 2.683879 92 (B1)--V 0.829015 2.627597 93 (B1)--V 0.831107 2.625131 94 (A2)--V 0.832034 2.625759 95 (E)--V 0.835638 2.636546 96 (E)--V 0.835638 2.636546 97 (B2)--V 0.840316 2.651971 98 (E)--V 0.852078 2.681223 99 (E)--V 0.852078 2.681223 100 (E)--V 0.865399 2.720377 101 (E)--V 0.865399 2.720377 102 (B1)--V 0.870744 2.718093 103 (A1)--V 0.873895 2.823902 104 (B2)--V 0.876905 2.815806 105 (A2)--V 0.879543 2.805493 106 (E)--V 0.969675 3.193952 107 (E)--V 0.969675 3.193952 108 (A1)--V 0.978926 3.047795 109 (A1)--V 1.145833 3.435268 110 (E)--V 1.171341 3.222917 111 (E)--V 1.171341 3.222917 112 (B2)--V 1.189520 3.063785 113 (A1)--V 1.237731 3.403073 114 (A1)--V 1.247132 3.313986 115 (E)--V 1.351294 4.187433 116 (E)--V 1.351294 4.187433 117 (B1)--V 1.778635 2.816081 118 (B2)--V 1.845722 2.989605 119 (E)--V 1.910480 3.267829 120 (E)--V 1.910480 3.267829 121 (A1)--V 2.016886 3.884548 122 (A1)--V 2.588373 5.999421 123 (A1)--V 3.793195 12.520673 124 (A1)--V 4.099944 14.907669 125 (E)--V 4.221448 14.891020 126 (E)--V 4.221448 14.891020 127 (A1)--V 4.221838 14.878690 128 (B2)--V 4.246439 14.865051 129 (A1)--V 4.762723 13.545952 Total kinetic energy from orbitals= 2.790093324044D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402323/Gau-29803.EIn" output file "/scratch/webmo-13362/402323/Gau-29803.EOu" message file "/scratch/webmo-13362/402323/Gau-29803.EMs" fchk file "/scratch/webmo-13362/402323/Gau-29803.EFC" mat. el file "/scratch/webmo-13362/402323/Gau-29803.EUF" Writing Wrt12E file "/scratch/webmo-13362/402323/Gau-29803.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 8385 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: SCl5F NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.65284 2 S 1 s Cor( 2s) 1.99998 -8.81384 3 S 1 s Val( 3s) 1.54890 -0.77334 4 S 1 s Ryd( 4s) 0.00254 0.82894 5 S 1 s Ryd( 5s) 0.00006 3.55302 6 S 1 px Cor( 2p) 1.99998 -6.20925 7 S 1 px Val( 3p) 1.16500 -0.42093 8 S 1 px Ryd( 4p) 0.00980 0.50188 9 S 1 py Cor( 2p) 1.99998 -6.20925 10 S 1 py Val( 3p) 1.16500 -0.42093 11 S 1 py Ryd( 4p) 0.00980 0.50188 12 S 1 pz Cor( 2p) 1.99998 -6.21113 13 S 1 pz Val( 3p) 0.90725 -0.34554 14 S 1 pz Ryd( 4p) 0.01659 0.44572 15 S 1 dxy Ryd( 3d) 0.00957 0.56123 16 S 1 dxz Ryd( 3d) 0.01353 0.60149 17 S 1 dyz Ryd( 3d) 0.01353 0.60149 18 S 1 dx2y2 Ryd( 3d) 0.04530 0.64692 19 S 1 dz2 Ryd( 3d) 0.04257 0.82234 20 Cl 2 s Cor( 1s) 2.00000 -101.47546 21 Cl 2 s Cor( 2s) 1.99999 -9.61883 22 Cl 2 s Val( 3s) 1.94193 -0.80340 23 Cl 2 s Ryd( 4s) 0.00329 0.55016 24 Cl 2 s Ryd( 5s) 0.00001 4.20775 25 Cl 2 px Cor( 2p) 2.00000 -7.25897 26 Cl 2 px Val( 3p) 1.98217 -0.35800 27 Cl 2 px Ryd( 4p) 0.00102 0.48690 28 Cl 2 py Cor( 2p) 1.99999 -7.27184 29 Cl 2 py Val( 3p) 1.20496 -0.34183 30 Cl 2 py Ryd( 4p) 0.00245 0.51121 31 Cl 2 pz Cor( 2p) 2.00000 -7.25905 32 Cl 2 pz Val( 3p) 1.97385 -0.35721 33 Cl 2 pz Ryd( 4p) 0.00092 0.47924 34 Cl 2 dxy Ryd( 3d) 0.00104 0.86460 35 Cl 2 dxz Ryd( 3d) 0.00004 0.83236 36 Cl 2 dyz Ryd( 3d) 0.00114 0.88259 37 Cl 2 dx2y2 Ryd( 3d) 0.00392 0.95228 38 Cl 2 dz2 Ryd( 3d) 0.00139 0.87786 39 Cl 3 s Cor( 1s) 2.00000 -101.47546 40 Cl 3 s Cor( 2s) 1.99999 -9.61883 41 Cl 3 s Val( 3s) 1.94193 -0.80340 42 Cl 3 s Ryd( 4s) 0.00329 0.55016 43 Cl 3 s Ryd( 5s) 0.00001 4.20775 44 Cl 3 px Cor( 2p) 1.99999 -7.27184 45 Cl 3 px Val( 3p) 1.20496 -0.34183 46 Cl 3 px Ryd( 4p) 0.00245 0.51121 47 Cl 3 py Cor( 2p) 2.00000 -7.25897 48 Cl 3 py Val( 3p) 1.98217 -0.35800 49 Cl 3 py Ryd( 4p) 0.00102 0.48690 50 Cl 3 pz Cor( 2p) 2.00000 -7.25905 51 Cl 3 pz Val( 3p) 1.97385 -0.35721 52 Cl 3 pz Ryd( 4p) 0.00092 0.47924 53 Cl 3 dxy Ryd( 3d) 0.00104 0.86460 54 Cl 3 dxz Ryd( 3d) 0.00114 0.88259 55 Cl 3 dyz Ryd( 3d) 0.00004 0.83236 56 Cl 3 dx2y2 Ryd( 3d) 0.00392 0.95228 57 Cl 3 dz2 Ryd( 3d) 0.00139 0.87786 58 Cl 4 s Cor( 1s) 2.00000 -101.45570 59 Cl 4 s Cor( 2s) 1.99999 -9.64718 60 Cl 4 s Val( 3s) 1.93911 -0.80643 61 Cl 4 s Ryd( 4s) 0.00229 0.60274 62 Cl 4 s Ryd( 5s) 0.00001 4.19642 63 Cl 4 px Cor( 2p) 2.00000 -7.26326 64 Cl 4 px Val( 3p) 1.97817 -0.36141 65 Cl 4 px Ryd( 4p) 0.00080 0.48115 66 Cl 4 py Cor( 2p) 2.00000 -7.26326 67 Cl 4 py Val( 3p) 1.97817 -0.36141 68 Cl 4 py Ryd( 4p) 0.00080 0.48115 69 Cl 4 pz Cor( 2p) 1.99999 -7.27608 70 Cl 4 pz Val( 3p) 1.20806 -0.34501 71 Cl 4 pz Ryd( 4p) 0.00175 0.52710 72 Cl 4 dxy Ryd( 3d) 0.00003 0.82844 73 Cl 4 dxz Ryd( 3d) 0.00106 0.86163 74 Cl 4 dyz Ryd( 3d) 0.00106 0.86163 75 Cl 4 dx2y2 Ryd( 3d) 0.00016 0.84048 76 Cl 4 dz2 Ryd( 3d) 0.00510 0.94939 77 Cl 5 s Cor( 1s) 2.00000 -101.47546 78 Cl 5 s Cor( 2s) 1.99999 -9.61883 79 Cl 5 s Val( 3s) 1.94193 -0.80340 80 Cl 5 s Ryd( 4s) 0.00329 0.55016 81 Cl 5 s Ryd( 5s) 0.00001 4.20775 82 Cl 5 px Cor( 2p) 2.00000 -7.25897 83 Cl 5 px Val( 3p) 1.98217 -0.35800 84 Cl 5 px Ryd( 4p) 0.00102 0.48690 85 Cl 5 py Cor( 2p) 1.99999 -7.27184 86 Cl 5 py Val( 3p) 1.20496 -0.34183 87 Cl 5 py Ryd( 4p) 0.00245 0.51121 88 Cl 5 pz Cor( 2p) 2.00000 -7.25905 89 Cl 5 pz Val( 3p) 1.97385 -0.35721 90 Cl 5 pz Ryd( 4p) 0.00092 0.47924 91 Cl 5 dxy Ryd( 3d) 0.00104 0.86460 92 Cl 5 dxz Ryd( 3d) 0.00004 0.83236 93 Cl 5 dyz Ryd( 3d) 0.00114 0.88259 94 Cl 5 dx2y2 Ryd( 3d) 0.00392 0.95228 95 Cl 5 dz2 Ryd( 3d) 0.00139 0.87786 96 F 6 s Cor( 1s) 2.00000 -24.76563 97 F 6 s Val( 2s) 1.91536 -1.13647 98 F 6 s Ryd( 3s) 0.00593 1.72207 99 F 6 s Ryd( 4s) 0.00012 3.93295 100 F 6 px Val( 2p) 1.96301 -0.46674 101 F 6 px Ryd( 3p) 0.00065 1.27256 102 F 6 py Val( 2p) 1.96301 -0.46674 103 F 6 py Ryd( 3p) 0.00065 1.27256 104 F 6 pz Val( 2p) 1.60379 -0.48764 105 F 6 pz Ryd( 3p) 0.00091 1.92395 106 F 6 dxy Ryd( 3d) 0.00002 1.77556 107 F 6 dxz Ryd( 3d) 0.00236 1.83556 108 F 6 dyz Ryd( 3d) 0.00236 1.83556 109 F 6 dx2y2 Ryd( 3d) 0.00008 1.81644 110 F 6 dz2 Ryd( 3d) 0.00346 2.21853 111 Cl 7 s Cor( 1s) 2.00000 -101.47546 112 Cl 7 s Cor( 2s) 1.99999 -9.61883 113 Cl 7 s Val( 3s) 1.94193 -0.80340 114 Cl 7 s Ryd( 4s) 0.00329 0.55016 115 Cl 7 s Ryd( 5s) 0.00001 4.20775 116 Cl 7 px Cor( 2p) 1.99999 -7.27184 117 Cl 7 px Val( 3p) 1.20496 -0.34183 118 Cl 7 px Ryd( 4p) 0.00245 0.51121 119 Cl 7 py Cor( 2p) 2.00000 -7.25897 120 Cl 7 py Val( 3p) 1.98217 -0.35800 121 Cl 7 py Ryd( 4p) 0.00102 0.48690 122 Cl 7 pz Cor( 2p) 2.00000 -7.25905 123 Cl 7 pz Val( 3p) 1.97385 -0.35721 124 Cl 7 pz Ryd( 4p) 0.00092 0.47924 125 Cl 7 dxy Ryd( 3d) 0.00104 0.86460 126 Cl 7 dxz Ryd( 3d) 0.00114 0.88259 127 Cl 7 dyz Ryd( 3d) 0.00004 0.83236 128 Cl 7 dx2y2 Ryd( 3d) 0.00392 0.95228 129 Cl 7 dz2 Ryd( 3d) 0.00139 0.87786 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.05063 9.99992 4.78614 0.16330 14.94937 Cl 2 -0.11810 9.99998 7.10291 0.01521 17.11810 Cl 3 -0.11810 9.99998 7.10291 0.01521 17.11810 Cl 4 -0.11653 9.99998 7.10349 0.01305 17.11653 Cl 5 -0.11810 9.99998 7.10291 0.01521 17.11810 F 6 -0.46172 2.00000 7.44516 0.01655 9.46172 Cl 7 -0.11810 9.99998 7.10291 0.01521 17.11810 ==================================================================== * Total * 0.00000 61.99983 47.74643 0.25375 110.00000 Natural Population --------------------------------------------------------- Core 61.99983 ( 99.9997% of 62) Valence 47.74643 ( 99.4717% of 48) Natural Minimal Basis 109.74625 ( 99.7693% of 110) Natural Rydberg Basis 0.25375 ( 0.2307% of 110) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.55)3p( 3.24)3d( 0.12)4p( 0.04) Cl 2 [core]3s( 1.94)3p( 5.16)3d( 0.01) Cl 3 [core]3s( 1.94)3p( 5.16)3d( 0.01) Cl 4 [core]3s( 1.94)3p( 5.16)3d( 0.01) Cl 5 [core]3s( 1.94)3p( 5.16)3d( 0.01) F 6 [core]2s( 1.92)2p( 5.53)3s( 0.01)3d( 0.01) Cl 7 [core]3s( 1.94)3p( 5.16)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 1.90 105.76911 4.23089 31 1 0 23 5 5 2 2 1.88 106.11615 3.88385 31 2 0 22 4 5 3 2 1.79 107.37802 2.62198 31 4 0 20 2 5 4 2 1.78 107.99212 2.00788 31 5 0 19 1 5 5 2 1.62 107.99212 2.00788 31 5 0 19 1 5 6 2 1.61 107.99212 2.00788 31 5 0 19 1 5 7 2 1.57 105.84744 4.15256 31 1 0 23 4 6 8 2 1.54 107.28791 2.71209 31 3 0 21 1 4 9 2 1.43 107.00602 2.99398 31 5 0 19 0 6 10 2 1.42 107.00602 2.99398 31 5 0 19 0 6 11 2 1.78 107.99212 2.00788 31 5 0 19 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 61.99983 (100.000% of 62) Valence Lewis 45.99230 ( 95.817% of 48) ================== ============================= Total Lewis 107.99212 ( 98.175% of 110) ----------------------------------------------------- Valence non-Lewis 1.79874 ( 1.635% of 110) Rydberg non-Lewis 0.20914 ( 0.190% of 110) ================== ============================= Total non-Lewis 2.00788 ( 1.825% of 110) ------------------------------------------------------- (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. (1.99998) 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 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 8. (2.00000) CR ( 3)Cl 2 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 9. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 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 13. (1.99999) CR ( 3)Cl 3 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 14. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 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 18. (2.00000) CR ( 3)Cl 4 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 19. (2.00000) CR ( 4)Cl 4 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 20. (1.99999) CR ( 5)Cl 4 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 21. (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 22. (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 23. (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 24. (1.99999) 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 25. (2.00000) 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 26. (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 27. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 2)Cl 7 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 29. (1.99999) CR ( 3)Cl 7 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 30. (2.00000) CR ( 4)Cl 7 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 31. (2.00000) CR ( 5)Cl 7 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 32. (1.98656) LP ( 1)Cl 2 s( 94.57%)p 0.06( 5.43%)d 0.00( 0.00%) 0.0000 0.0000 0.9724 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.2313 -0.0057 0.0000 -0.0281 -0.0005 0.0000 0.0000 0.0003 -0.0023 -0.0014 33. (1.98289) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0012 0.0000 0.0000 0.0000 34. (1.97510) LP ( 3)Cl 2 s( 0.04%)p99.99( 99.93%)d 0.69( 0.03%) 0.0000 0.0000 0.0210 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0331 -0.0008 0.0000 0.9991 0.0049 0.0000 0.0000 -0.0174 0.0009 0.0017 35. (1.98656) LP ( 1)Cl 3 s( 94.57%)p 0.06( 5.43%)d 0.00( 0.00%) 0.0000 0.0000 0.9724 0.0008 0.0005 0.0000 -0.2313 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.0005 0.0000 -0.0003 0.0000 0.0023 -0.0014 36. (1.98289) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0085 0.0000 0.0000 0.0000 0.0170 0.0000 0.0012 0.0000 0.0000 37. (1.97510) LP ( 3)Cl 3 s( 0.04%)p99.99( 99.93%)d 0.69( 0.03%) 0.0000 0.0000 0.0210 0.0003 0.0001 0.0000 -0.0331 0.0008 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 0.0174 0.0000 -0.0009 0.0017 38. (1.98003) LP ( 1)Cl 4 s( 94.98%)p 0.05( 5.02%)d 0.00( 0.00%) 0.0000 0.0000 0.9746 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2240 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0037 39. (1.97883) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8329 0.0049 0.0000 0.5531 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0096 0.0000 0.0000 40. (1.97883) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5531 -0.0032 0.0000 0.8329 0.0049 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0145 0.0000 0.0000 41. (1.98656) LP ( 1)Cl 5 s( 94.57%)p 0.06( 5.43%)d 0.00( 0.00%) 0.0000 0.0000 0.9724 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 -0.2313 0.0057 0.0000 -0.0281 -0.0005 0.0000 0.0000 -0.0003 -0.0023 -0.0014 42. (1.98289) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0012 0.0000 0.0000 0.0000 43. (1.97510) LP ( 3)Cl 5 s( 0.04%)p99.99( 99.93%)d 0.69( 0.03%) 0.0000 0.0000 0.0210 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0331 0.0008 0.0000 0.9991 0.0049 0.0000 0.0000 0.0174 0.0009 0.0017 44. (1.16527) LP ( 4)Cl 5 s( 5.36%)p17.57( 94.22%)d 0.08( 0.41%) 0.0000 0.0000 0.2315 -0.0058 -0.0033 0.0000 0.0000 0.0000 0.0000 0.9700 -0.0214 0.0000 0.0272 0.0071 0.0000 0.0000 0.0048 -0.0556 -0.0319 45. (1.98055) LP ( 1) F 6 s( 85.21%)p 0.17( 14.79%)d 0.00( 0.00%) 0.0000 0.9231 -0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 -0.3845 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0046 46. (1.96527) LP ( 2) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 47. (1.96527) 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 0.0006 0.0000 0.0000 0.0000 0.0000 0.0339 0.0000 0.0000 48. (1.98656) LP ( 1)Cl 7 s( 94.57%)p 0.06( 5.43%)d 0.00( 0.00%) 0.0000 0.0000 0.9724 0.0008 0.0005 0.0000 0.2313 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.0005 0.0000 0.0003 0.0000 0.0023 -0.0014 49. (1.98289) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0085 0.0000 0.0000 0.0000 -0.0170 0.0000 0.0012 0.0000 0.0000 50. (1.97510) LP ( 3)Cl 7 s( 0.04%)p99.99( 99.93%)d 0.69( 0.03%) 0.0000 0.0000 0.0210 0.0003 0.0001 0.0000 0.0331 -0.0008 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 -0.0174 0.0000 -0.0009 0.0017 51. (1.93708) BD ( 1) S 1-Cl 2 ( 50.65%) 0.7117* S 1 s( 10.17%)p 8.65( 87.96%)d 0.18( 1.87%) 0.0000 0.0000 0.3187 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.9378 0.0076 0.0000 -0.0040 0.0036 0.0000 0.0000 0.0019 -0.1171 -0.0708 ( 49.35%) 0.7025*Cl 2 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.9684 0.0420 0.0000 0.0272 0.0029 0.0000 0.0000 -0.0059 -0.0615 -0.0357 52. (1.79472) BD ( 1) S 1-Cl 3 ( 43.73%) 0.6613* S 1 s( 23.07%)p 2.29( 52.80%)d 1.05( 24.13%) 0.0000 0.0000 0.4774 0.0530 -0.0076 0.0000 -0.7071 -0.0057 0.0000 -0.1588 -0.0013 0.0000 -0.0305 0.0424 0.0000 -0.0015 -0.0003 0.2782 -0.4049 ( 56.27%) 0.7501*Cl 3 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 0.9684 -0.0420 0.0000 0.0000 0.0000 0.0000 0.0272 0.0029 0.0000 0.0059 0.0000 0.0615 -0.0357 53. (1.78499) BD ( 1) S 1-Cl 4 ( 42.78%) 0.6541* S 1 s( 24.93%)p 2.04( 50.75%)d 0.98( 24.32%) 0.0000 0.0000 0.4977 -0.0385 0.0080 0.0000 0.0000 0.0000 0.0000 -0.1556 -0.0013 0.0000 0.6942 -0.0365 0.0000 0.0000 -0.0003 -0.1934 0.4536 ( 57.22%) 0.7564*Cl 4 s( 5.07%)p18.62( 94.43%)d 0.10( 0.50%) 0.0000 0.0000 0.2231 -0.0307 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9709 0.0396 0.0000 0.0000 0.0000 0.0000 0.0707 54. (1.88851) BD ( 1) S 1- F 6 ( 22.34%) 0.4726* S 1 s( 20.09%)p 2.70( 54.17%)d 1.28( 25.75%) 0.0000 0.0000 0.4378 -0.0950 0.0113 0.0000 0.0000 0.0000 0.0000 -0.1394 -0.0011 0.0000 -0.7161 -0.0975 0.0000 0.0000 -0.0003 -0.1935 0.4690 ( 77.66%) 0.8813* F 6 s( 14.77%)p 5.75( 84.99%)d 0.02( 0.23%) 0.0000 0.3842 -0.0110 -0.0010 0.0000 0.0000 0.0000 0.0000 0.9219 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0481 55. (1.79472) BD ( 1) S 1-Cl 7 ( 43.73%) 0.6613* S 1 s( 23.07%)p 2.29( 52.80%)d 1.05( 24.13%) 0.0000 0.0000 0.4774 0.0530 -0.0076 0.0000 0.7071 0.0057 0.0000 -0.1588 -0.0013 0.0000 -0.0305 0.0424 0.0000 0.0015 -0.0003 0.2782 -0.4049 ( 56.27%) 0.7501*Cl 7 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 -0.9684 0.0420 0.0000 0.0000 0.0000 0.0000 0.0272 0.0029 0.0000 -0.0059 0.0000 0.0615 -0.0357 ---------------- non-Lewis ---------------------------------------------------- 56. (0.41034) BD*( 1) S 1-Cl 2 ( 49.35%) 0.7025* S 1 s( 10.17%)p 8.65( 87.96%)d 0.18( 1.87%) 0.0000 0.0000 0.3187 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.9378 0.0076 0.0000 -0.0040 0.0036 0.0000 0.0000 0.0019 -0.1171 -0.0708 ( 50.65%) -0.7117*Cl 2 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.9684 0.0420 0.0000 0.0272 0.0029 0.0000 0.0000 -0.0059 -0.0615 -0.0357 57. (0.35204) BD*( 1) S 1-Cl 3 ( 56.27%) 0.7501* S 1 s( 23.07%)p 2.29( 52.80%)d 1.05( 24.13%) 0.0000 0.0000 0.4774 0.0530 -0.0076 0.0000 -0.7071 -0.0057 0.0000 -0.1588 -0.0013 0.0000 -0.0305 0.0424 0.0000 -0.0015 -0.0003 0.2782 -0.4049 ( 43.73%) -0.6613*Cl 3 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 0.9684 -0.0420 0.0000 0.0000 0.0000 0.0000 0.0272 0.0029 0.0000 0.0059 0.0000 0.0615 -0.0357 58. (0.34956) BD*( 1) S 1-Cl 4 ( 57.22%) 0.7564* S 1 s( 24.93%)p 2.04( 50.75%)d 0.98( 24.32%) 0.0000 0.0000 0.4977 -0.0385 0.0080 0.0000 0.0000 0.0000 0.0000 -0.1556 -0.0013 0.0000 0.6942 -0.0365 0.0000 0.0000 -0.0003 -0.1934 0.4536 ( 42.78%) -0.6541*Cl 4 s( 5.07%)p18.62( 94.43%)d 0.10( 0.50%) 0.0000 0.0000 0.2231 -0.0307 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9709 0.0396 0.0000 0.0000 0.0000 0.0000 0.0707 59. (0.33476) BD*( 1) S 1- F 6 ( 77.66%) 0.8813* S 1 s( 20.09%)p 2.70( 54.17%)d 1.28( 25.75%) 0.0000 0.0000 0.4378 -0.0950 0.0113 0.0000 0.0000 0.0000 0.0000 -0.1394 -0.0011 0.0000 -0.7161 -0.0975 0.0000 0.0000 -0.0003 -0.1935 0.4690 ( 22.34%) -0.4726* F 6 s( 14.77%)p 5.75( 84.99%)d 0.02( 0.23%) 0.0000 0.3842 -0.0110 -0.0010 0.0000 0.0000 0.0000 0.0000 0.9219 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0481 60. (0.35204) BD*( 1) S 1-Cl 7 ( 56.27%) 0.7501* S 1 s( 23.07%)p 2.29( 52.80%)d 1.05( 24.13%) 0.0000 0.0000 0.4774 0.0530 -0.0076 0.0000 0.7071 0.0057 0.0000 -0.1588 -0.0013 0.0000 -0.0305 0.0424 0.0000 0.0015 -0.0003 0.2782 -0.4049 ( 43.73%) -0.6613*Cl 7 s( 5.46%)p17.22( 94.03%)d 0.09( 0.51%) 0.0000 0.0000 0.2312 -0.0338 -0.0031 0.0000 -0.9684 0.0420 0.0000 0.0000 0.0000 0.0000 0.0272 0.0029 0.0000 -0.0059 0.0000 0.0615 -0.0357 61. (0.08052) RY ( 1) S 1 s( 0.72%)p 4.66( 3.35%)d99.99( 95.93%) 0.0000 0.0000 0.0547 0.0641 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.1624 0.0293 0.0000 -0.0150 0.0778 0.0000 0.0000 0.0077 -0.8692 -0.4514 62. (0.01678) RY ( 2) S 1 s( 2.58%)p36.80( 94.94%)d 0.96( 2.48%) 0.0000 0.0000 0.0157 0.1597 0.0056 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0066 0.0000 -0.0474 0.9732 0.0000 0.0000 -0.0028 0.0186 0.1562 63. (0.01358) RY ( 3) S 1 s( 0.00%)p 1.00( 1.21%)d81.41( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9939 0.0000 0.0000 0.0000 64. (0.01358) RY ( 4) S 1 s( 0.00%)p 1.00( 1.27%)d77.47( 98.73%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.1129 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.9936 -0.0040 -0.0024 65. (0.00990) RY ( 5) S 1 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.0000 0.0000 0.0000 66. (0.00983) RY ( 6) S 1 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 0.0000 0.0000 0.0016 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0031 -0.9931 0.0000 -0.0001 -0.0042 0.0000 0.0000 -0.1127 -0.0274 -0.0153 67. (0.00957) RY ( 7) 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 68. (0.00061) RY ( 8) S 1 s( 95.64%)p 0.03( 3.23%)d 0.01( 1.13%) 0.0000 0.0000 0.0014 0.9606 0.1835 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0005 0.0000 -0.0293 -0.1772 0.0000 0.0000 -0.0001 -0.0017 0.1064 69. (0.00003) RY ( 9) S 1 s( 99.74%)p 0.00( 0.10%)d 0.00( 0.16%) 70. (0.00675) RY ( 1)Cl 2 s( 61.17%)p 0.56( 34.49%)d 0.07( 4.34%) 0.0000 0.0000 0.0118 0.7820 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0641 -0.5827 0.0000 0.0020 0.0360 0.0000 0.0000 0.0770 0.1532 0.1184 71. (0.00107) RY ( 2)Cl 2 s( 0.00%)p 1.00( 75.92%)d 0.32( 24.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.8713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4888 -0.0430 0.0000 0.0000 0.0000 72. (0.00087) RY ( 3)Cl 2 s( 0.06%)p99.99( 94.07%)d99.99( 5.87%) 0.0000 0.0000 -0.0011 0.0241 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0387 0.0000 0.0064 -0.9691 0.0000 0.0000 0.1010 -0.1851 0.1195 73. (0.00051) RY ( 4)Cl 2 s( 0.09%)p22.03( 1.94%)d99.99( 97.97%) 0.0000 0.0000 -0.0044 0.0231 -0.0180 0.0000 0.0000 0.0000 0.0000 0.0176 0.0632 0.0000 0.0159 0.1218 0.0000 0.0000 0.9444 -0.2423 -0.1706 74. (0.00027) RY ( 5)Cl 2 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 -0.4859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8716 0.0619 0.0000 0.0000 0.0000 75. (0.00015) RY ( 6)Cl 2 s( 0.97%)p 4.43( 4.31%)d97.42( 94.72%) 0.0000 0.0000 -0.0083 0.0933 -0.0307 0.0000 0.0000 0.0000 0.0000 0.0297 0.0028 0.0000 -0.0045 0.2054 0.0000 0.0000 -0.1487 -0.8183 0.5055 76. (0.00007) RY ( 7)Cl 2 s( 18.64%)p 0.49( 9.10%)d 3.88( 72.26%) 77. (0.00005) RY ( 8)Cl 2 s( 20.65%)p 2.69( 55.52%)d 1.15( 23.83%) 78. (0.00003) RY ( 9)Cl 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 79. (0.00000) RY (10)Cl 2 s( 98.35%)p 0.01( 1.18%)d 0.00( 0.47%) 80. (0.00675) RY ( 1)Cl 3 s( 61.17%)p 0.56( 34.49%)d 0.07( 4.34%) 0.0000 0.0000 0.0118 0.7820 -0.0062 0.0000 0.0641 0.5827 0.0000 0.0000 0.0000 0.0000 0.0020 0.0360 0.0000 -0.0770 0.0000 -0.1532 0.1184 81. (0.00107) RY ( 2)Cl 3 s( 0.00%)p 1.00( 75.92%)d 0.32( 24.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.8713 0.0000 0.0000 0.0000 -0.4888 0.0000 -0.0430 0.0000 0.0000 82. (0.00087) RY ( 3)Cl 3 s( 0.06%)p99.99( 94.07%)d99.99( 5.87%) 0.0000 0.0000 -0.0011 0.0241 -0.0002 0.0000 -0.0012 0.0387 0.0000 0.0000 0.0000 0.0000 0.0064 -0.9691 0.0000 -0.1010 0.0000 0.1851 0.1195 83. (0.00051) RY ( 4)Cl 3 s( 0.09%)p22.03( 1.94%)d99.99( 97.97%) 0.0000 0.0000 -0.0044 0.0231 -0.0180 0.0000 -0.0176 -0.0632 0.0000 0.0000 0.0000 0.0000 0.0159 0.1218 0.0000 -0.9444 0.0000 0.2423 -0.1706 84. (0.00027) RY ( 5)Cl 3 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.4859 0.0000 0.0000 0.0000 0.8716 0.0000 -0.0619 0.0000 0.0000 85. (0.00015) RY ( 6)Cl 3 s( 0.97%)p 4.43( 4.31%)d97.42( 94.72%) 0.0000 0.0000 -0.0083 0.0933 -0.0307 0.0000 -0.0297 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0045 0.2054 0.0000 0.1487 0.0000 0.8183 0.5055 86. (0.00007) RY ( 7)Cl 3 s( 18.64%)p 0.49( 9.10%)d 3.88( 72.26%) 87. (0.00005) RY ( 8)Cl 3 s( 20.65%)p 2.69( 55.52%)d 1.15( 23.83%) 88. (0.00003) RY ( 9)Cl 3 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 89. (0.00000) RY (10)Cl 3 s( 98.35%)p 0.01( 1.18%)d 0.00( 0.47%) 90. (0.00523) RY ( 1)Cl 4 s( 61.79%)p 0.56( 34.70%)d 0.06( 3.50%) 0.0000 0.0000 0.0111 0.7860 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.5860 0.0000 0.0000 0.0000 0.0000 -0.1872 91. (0.00096) RY ( 2)Cl 4 s( 0.00%)p 1.00( 68.93%)d 0.45( 31.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5574 0.0000 0.0000 0.0000 92. (0.00096) RY ( 3)Cl 4 s( 0.00%)p 1.00( 68.93%)d 0.45( 31.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.5574 0.0000 0.0000 93. (0.00023) RY ( 4)Cl 4 s( 0.00%)p 1.00( 31.10%)d 2.22( 68.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.5574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8301 0.0000 0.0000 0.0000 94. (0.00023) RY ( 5)Cl 4 s( 0.00%)p 1.00( 31.10%)d 2.22( 68.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.5574 0.0000 0.0000 0.0000 0.0000 0.0000 0.8301 0.0000 0.0000 95. (0.00016) RY ( 6)Cl 4 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 96. (0.00013) RY ( 7)Cl 4 s( 5.60%)p 0.06( 0.35%)d16.81( 94.05%) 0.0000 0.0000 -0.0174 0.2348 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0011 0.0000 0.0000 0.0000 0.0000 0.9698 97. (0.00004) RY ( 8)Cl 4 s( 35.32%)p 1.78( 62.97%)d 0.05( 1.71%) 98. (0.00003) RY ( 9)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 99. (0.00000) RY (10)Cl 4 s( 97.24%)p 0.03( 2.53%)d 0.00( 0.23%) 100. (0.00529) RY ( 1)Cl 5 s( 61.04%)p 0.56( 34.30%)d 0.08( 4.65%) 0.0000 0.0000 0.0036 0.7813 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0298 0.5848 0.0000 0.0014 0.0093 0.0000 0.0000 -0.0915 0.1513 0.1236 101. (0.00107) RY ( 2)Cl 5 s( 0.00%)p 1.00( 75.92%)d 0.32( 24.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.8713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4888 -0.0430 0.0000 0.0000 0.0000 102. (0.00085) RY ( 3)Cl 5 s( 0.00%)p 1.00( 94.40%)d 0.06( 5.60%) 0.0000 0.0000 -0.0005 0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0010 0.0226 0.0000 0.0062 -0.9713 0.0000 0.0000 -0.0817 -0.1886 0.1170 103. (0.00051) RY ( 4)Cl 5 s( 0.06%)p27.69( 1.66%)d99.99( 98.28%) 0.0000 0.0000 0.0042 -0.0160 0.0180 0.0000 0.0000 0.0000 0.0000 0.0169 0.0695 0.0000 -0.0160 -0.1058 0.0000 0.0000 0.9441 0.2495 0.1712 104. (0.00027) RY ( 5)Cl 5 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.4859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8716 -0.0619 0.0000 0.0000 0.0000 105. (0.00015) RY ( 6)Cl 5 s( 0.98%)p 4.46( 4.39%)d96.07( 94.63%) 0.0000 0.0000 -0.0083 0.0940 -0.0307 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.0006 0.0000 -0.0046 0.2073 0.0000 0.0000 0.1494 -0.8158 0.5083 106. (0.00007) RY ( 7)Cl 5 s( 19.22%)p 0.48( 9.17%)d 3.73( 71.61%) 107. (0.00005) RY ( 8)Cl 5 s( 20.37%)p 2.72( 55.32%)d 1.19( 24.32%) 108. (0.00003) RY ( 9)Cl 5 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 109. (0.00000) RY (10)Cl 5 s( 98.35%)p 0.01( 1.18%)d 0.00( 0.47%) 110. (0.00738) RY ( 1) F 6 s( 87.66%)p 0.14( 12.09%)d 0.00( 0.25%) 0.0000 0.0064 0.9362 0.0018 0.0000 0.0000 0.0000 0.0000 0.0134 0.3475 0.0000 0.0000 0.0000 0.0000 -0.0501 111. (0.00065) RY ( 2) F 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0000 112. (0.00065) RY ( 3) F 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 113. (0.00014) RY ( 4) F 6 s( 78.11%)p 0.06( 4.99%)d 0.22( 16.90%) 0.0000 0.0073 0.0587 0.8818 0.0000 0.0000 0.0000 0.0000 0.0186 -0.2227 0.0000 0.0000 0.0000 0.0000 -0.4111 114. (0.00010) RY ( 5) F 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 115. (0.00010) RY ( 6) F 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 116. (0.00008) RY ( 7) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 117. (0.00002) RY ( 8) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 118. (0.00002) RY ( 9) F 6 s( 23.69%)p 0.79( 18.76%)d 2.43( 57.55%) 119. (0.00000) RY (10) F 6 s( 10.56%)p 6.10( 64.38%)d 2.37( 25.06%) 120. (0.00675) RY ( 1)Cl 7 s( 61.17%)p 0.56( 34.49%)d 0.07( 4.34%) 0.0000 0.0000 0.0118 0.7820 -0.0062 0.0000 -0.0641 -0.5827 0.0000 0.0000 0.0000 0.0000 0.0020 0.0360 0.0000 0.0770 0.0000 -0.1532 0.1184 121. (0.00107) RY ( 2)Cl 7 s( 0.00%)p 1.00( 75.92%)d 0.32( 24.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.8713 0.0000 0.0000 0.0000 0.4888 0.0000 -0.0430 0.0000 0.0000 122. (0.00087) RY ( 3)Cl 7 s( 0.06%)p99.99( 94.07%)d99.99( 5.87%) 0.0000 0.0000 -0.0011 0.0241 -0.0002 0.0000 0.0012 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0064 -0.9691 0.0000 0.1010 0.0000 0.1851 0.1195 123. (0.00051) RY ( 4)Cl 7 s( 0.09%)p22.03( 1.94%)d99.99( 97.97%) 0.0000 0.0000 -0.0044 0.0231 -0.0180 0.0000 0.0176 0.0632 0.0000 0.0000 0.0000 0.0000 0.0159 0.1218 0.0000 0.9444 0.0000 0.2423 -0.1706 124. (0.00027) RY ( 5)Cl 7 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 -0.4859 0.0000 0.0000 0.0000 0.8716 0.0000 0.0619 0.0000 0.0000 125. (0.00015) RY ( 6)Cl 7 s( 0.97%)p 4.43( 4.31%)d97.42( 94.72%) 0.0000 0.0000 -0.0083 0.0933 -0.0307 0.0000 0.0297 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0045 0.2054 0.0000 -0.1487 0.0000 0.8183 0.5055 126. (0.00007) RY ( 7)Cl 7 s( 18.64%)p 0.49( 9.10%)d 3.88( 72.26%) 127. (0.00005) RY ( 8)Cl 7 s( 20.65%)p 2.69( 55.52%)d 1.15( 23.83%) 128. (0.00003) RY ( 9)Cl 7 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 129. (0.00000) RY (10)Cl 7 s( 98.35%)p 0.01( 1.18%)d 0.00( 0.47%) 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 =============================================================================== 33. LP ( 2)Cl 2 -- -- 89.8 357.6 -- -- -- -- 34. LP ( 3)Cl 2 -- -- 0.6 270.0 -- -- -- -- 36. LP ( 2)Cl 3 -- -- 89.8 272.4 -- -- -- -- 37. LP ( 3)Cl 3 -- -- 0.6 0.0 -- -- -- -- 39. LP ( 2)Cl 4 -- -- 92.5 33.6 -- -- -- -- 40. LP ( 3)Cl 4 -- -- 92.5 123.6 -- -- -- -- 42. LP ( 2)Cl 5 -- -- 89.8 2.4 -- -- -- -- 43. LP ( 3)Cl 5 -- -- 0.6 90.0 -- -- -- -- 44. LP ( 4)Cl 5 -- -- 88.5 90.0 -- -- -- -- 46. LP ( 2) F 6 -- -- 89.7 0.0 -- -- -- -- 47. LP ( 3) F 6 -- -- 89.7 90.0 -- -- -- -- 49. LP ( 2)Cl 7 -- -- 89.8 92.4 -- -- -- -- 50. LP ( 3)Cl 7 -- -- 0.6 180.0 -- -- -- -- 51. BD ( 1) S 1-Cl 2 91.6 90.0 89.1 90.0 2.5 -- -- -- 52. BD ( 1) S 1-Cl 3 91.6 180.0 88.9 184.4 5.2 -- -- -- 53. BD ( 1) S 1-Cl 4 0.0 0.0 4.1 270.0 4.1 -- -- -- 54. BD ( 1) S 1- F 6 180.0 0.0 176.1 270.0 3.9 -- -- -- 55. BD ( 1) S 1-Cl 7 91.6 0.0 88.9 355.6 5.2 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 2:- S 1-:Cl 5 62.3/37.7 3.5127 51 44 51 52 44 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 32. LP ( 1)Cl 2 66. RY ( 6) S 1 2.94 1.30 0.055 33. LP ( 2)Cl 2 57. BD*( 1) S 1-Cl 3 1.33 0.31 0.018 33. LP ( 2)Cl 2 60. BD*( 1) S 1-Cl 7 1.33 0.31 0.018 33. LP ( 2)Cl 2 65. RY ( 5) S 1 0.58 0.87 0.020 33. LP ( 2)Cl 2 67. RY ( 7) S 1 1.40 0.92 0.032 34. LP ( 3)Cl 2 58. BD*( 1) S 1-Cl 4 1.68 0.31 0.020 34. LP ( 3)Cl 2 59. BD*( 1) S 1- F 6 2.36 0.47 0.030 34. LP ( 3)Cl 2 62. RY ( 2) S 1 0.69 0.81 0.021 34. LP ( 3)Cl 2 64. RY ( 4) S 1 1.24 0.95 0.031 35. LP ( 1)Cl 3 60. BD*( 1) S 1-Cl 7 4.62 0.73 0.052 35. LP ( 1)Cl 3 65. RY ( 5) S 1 2.93 1.29 0.055 36. LP ( 2)Cl 3 56. BD*( 1) S 1-Cl 2 3.37 0.19 0.022 36. LP ( 2)Cl 3 66. RY ( 6) S 1 0.57 0.87 0.020 36. LP ( 2)Cl 3 67. RY ( 7) S 1 1.40 0.92 0.032 37. LP ( 3)Cl 3 58. BD*( 1) S 1-Cl 4 1.73 0.31 0.021 37. LP ( 3)Cl 3 59. BD*( 1) S 1- F 6 2.31 0.47 0.029 37. LP ( 3)Cl 3 62. RY ( 2) S 1 0.68 0.81 0.021 37. LP ( 3)Cl 3 63. RY ( 3) S 1 1.24 0.95 0.031 38. LP ( 1)Cl 4 59. BD*( 1) S 1- F 6 5.67 0.90 0.064 38. LP ( 1)Cl 4 62. RY ( 2) S 1 2.54 1.24 0.050 39. LP ( 2)Cl 4 56. BD*( 1) S 1-Cl 2 1.19 0.19 0.013 39. LP ( 2)Cl 4 57. BD*( 1) S 1-Cl 3 1.43 0.31 0.019 39. LP ( 2)Cl 4 60. BD*( 1) S 1-Cl 7 0.80 0.31 0.014 39. LP ( 2)Cl 4 63. RY ( 3) S 1 1.01 0.95 0.028 40. LP ( 3)Cl 4 56. BD*( 1) S 1-Cl 2 2.71 0.19 0.020 40. LP ( 3)Cl 4 60. BD*( 1) S 1-Cl 7 0.84 0.31 0.014 40. LP ( 3)Cl 4 64. RY ( 4) S 1 1.01 0.95 0.028 45. LP ( 1) F 6 58. BD*( 1) S 1-Cl 4 8.49 0.97 0.081 45. LP ( 1) F 6 62. RY ( 2) S 1 7.92 1.48 0.097 46. LP ( 2) F 6 57. BD*( 1) S 1-Cl 3 3.78 0.42 0.035 46. LP ( 2) F 6 60. BD*( 1) S 1-Cl 7 3.78 0.42 0.035 46. LP ( 2) F 6 63. RY ( 3) S 1 4.55 1.06 0.062 46. LP ( 2) F 6 65. RY ( 5) S 1 0.77 0.98 0.025 47. LP ( 3) F 6 56. BD*( 1) S 1-Cl 2 8.19 0.30 0.044 47. LP ( 3) F 6 64. RY ( 4) S 1 4.53 1.06 0.062 47. LP ( 3) F 6 66. RY ( 6) S 1 0.76 0.98 0.024 48. LP ( 1)Cl 7 57. BD*( 1) S 1-Cl 3 4.62 0.73 0.052 48. LP ( 1)Cl 7 65. RY ( 5) S 1 2.93 1.29 0.055 49. LP ( 2)Cl 7 56. BD*( 1) S 1-Cl 2 3.37 0.19 0.022 49. LP ( 2)Cl 7 66. RY ( 6) S 1 0.57 0.87 0.020 49. LP ( 2)Cl 7 67. RY ( 7) S 1 1.40 0.92 0.032 50. LP ( 3)Cl 7 58. BD*( 1) S 1-Cl 4 1.73 0.31 0.021 50. LP ( 3)Cl 7 59. BD*( 1) S 1- F 6 2.31 0.47 0.029 50. LP ( 3)Cl 7 62. RY ( 2) S 1 0.68 0.81 0.021 50. LP ( 3)Cl 7 63. RY ( 3) S 1 1.24 0.95 0.031 51. BD ( 1) S 1-Cl 2 56. BD*( 1) S 1-Cl 2 4.27 0.45 0.039 51. BD ( 1) S 1-Cl 2 57. BD*( 1) S 1-Cl 3 1.45 0.57 0.026 51. BD ( 1) S 1-Cl 2 58. BD*( 1) S 1-Cl 4 3.11 0.57 0.038 51. BD ( 1) S 1-Cl 2 59. BD*( 1) S 1- F 6 2.33 0.73 0.037 51. BD ( 1) S 1-Cl 2 60. BD*( 1) S 1-Cl 7 1.45 0.57 0.026 51. BD ( 1) S 1-Cl 2 61. RY ( 1) S 1 2.98 1.26 0.055 51. BD ( 1) S 1-Cl 2 110. RY ( 1) F 6 1.08 2.76 0.049 52. BD ( 1) S 1-Cl 3 56. BD*( 1) S 1-Cl 2 3.10 0.35 0.029 52. BD ( 1) S 1-Cl 3 57. BD*( 1) S 1-Cl 3 3.73 0.47 0.037 52. BD ( 1) S 1-Cl 3 58. BD*( 1) S 1-Cl 4 96.64 0.47 0.190 52. BD ( 1) S 1-Cl 3 59. BD*( 1) S 1- F 6 90.92 0.63 0.214 52. BD ( 1) S 1-Cl 3 60. BD*( 1) S 1-Cl 7 40.48 0.47 0.123 52. BD ( 1) S 1-Cl 3 68. RY ( 8) S 1 1.25 1.53 0.039 52. BD ( 1) S 1-Cl 3 70. RY ( 1)Cl 2 0.76 1.11 0.026 52. BD ( 1) S 1-Cl 3 96. RY ( 7)Cl 4 1.55 1.52 0.043 52. BD ( 1) S 1-Cl 3 110. RY ( 1) F 6 7.74 2.66 0.128 52. BD ( 1) S 1-Cl 3 118. RY ( 9) F 6 2.70 3.60 0.088 52. BD ( 1) S 1-Cl 3 126. RY ( 7)Cl 7 0.52 1.33 0.023 53. BD ( 1) S 1-Cl 4 56. BD*( 1) S 1-Cl 2 5.23 0.36 0.038 53. BD ( 1) S 1-Cl 4 57. BD*( 1) S 1-Cl 3 84.40 0.47 0.179 53. BD ( 1) S 1-Cl 4 58. BD*( 1) S 1-Cl 4 2.71 0.48 0.032 53. BD ( 1) S 1-Cl 4 59. BD*( 1) S 1- F 6 42.11 0.64 0.147 53. BD ( 1) S 1-Cl 4 60. BD*( 1) S 1-Cl 7 84.40 0.47 0.179 53. BD ( 1) S 1-Cl 4 61. RY ( 1) S 1 0.56 1.17 0.023 53. BD ( 1) S 1-Cl 4 62. RY ( 2) S 1 0.58 0.98 0.021 53. BD ( 1) S 1-Cl 4 68. RY ( 8) S 1 0.52 1.54 0.025 53. BD ( 1) S 1-Cl 4 80. RY ( 1)Cl 3 0.50 1.11 0.021 53. BD ( 1) S 1-Cl 4 85. RY ( 6)Cl 3 0.54 1.40 0.025 53. BD ( 1) S 1-Cl 4 86. RY ( 7)Cl 3 0.93 1.34 0.031 53. BD ( 1) S 1-Cl 4 96. RY ( 7)Cl 4 0.63 1.53 0.028 53. BD ( 1) S 1-Cl 4 110. RY ( 1) F 6 4.54 2.67 0.098 53. BD ( 1) S 1-Cl 4 118. RY ( 9) F 6 2.11 3.61 0.078 53. BD ( 1) S 1-Cl 4 120. RY ( 1)Cl 7 0.50 1.11 0.021 53. BD ( 1) S 1-Cl 4 125. RY ( 6)Cl 7 0.54 1.40 0.025 53. BD ( 1) S 1-Cl 4 126. RY ( 7)Cl 7 0.93 1.34 0.031 54. BD ( 1) S 1- F 6 56. BD*( 1) S 1-Cl 2 4.03 0.61 0.044 54. BD ( 1) S 1- F 6 57. BD*( 1) S 1-Cl 3 42.07 0.73 0.156 54. BD ( 1) S 1- F 6 58. BD*( 1) S 1-Cl 4 21.60 0.73 0.112 54. BD ( 1) S 1- F 6 59. BD*( 1) S 1- F 6 0.55 0.90 0.020 54. BD ( 1) S 1- F 6 60. BD*( 1) S 1-Cl 7 42.07 0.73 0.156 54. BD ( 1) S 1- F 6 110. RY ( 1) F 6 3.22 2.92 0.087 54. BD ( 1) S 1- F 6 118. RY ( 9) F 6 0.87 3.86 0.052 55. BD ( 1) S 1-Cl 7 56. BD*( 1) S 1-Cl 2 3.10 0.35 0.029 55. BD ( 1) S 1-Cl 7 57. BD*( 1) S 1-Cl 3 40.48 0.47 0.123 55. BD ( 1) S 1-Cl 7 58. BD*( 1) S 1-Cl 4 96.64 0.47 0.190 55. BD ( 1) S 1-Cl 7 59. BD*( 1) S 1- F 6 90.92 0.63 0.214 55. BD ( 1) S 1-Cl 7 60. BD*( 1) S 1-Cl 7 3.73 0.47 0.037 55. BD ( 1) S 1-Cl 7 68. RY ( 8) S 1 1.25 1.53 0.039 55. BD ( 1) S 1-Cl 7 70. RY ( 1)Cl 2 0.76 1.11 0.026 55. BD ( 1) S 1-Cl 7 86. RY ( 7)Cl 3 0.52 1.33 0.023 55. BD ( 1) S 1-Cl 7 96. RY ( 7)Cl 4 1.55 1.52 0.043 55. BD ( 1) S 1-Cl 7 110. RY ( 1) F 6 7.74 2.66 0.128 55. BD ( 1) S 1-Cl 7 118. RY ( 9) F 6 2.70 3.60 0.088 from unit 1 to unit 2 36. LP ( 2)Cl 3 105. RY ( 6)Cl 5 0.07 1.23 0.008 45. LP ( 1) F 6 103. RY ( 4)Cl 5 0.07 1.90 0.010 47. LP ( 3) F 6 100. RY ( 1)Cl 5 0.15 1.06 0.011 47. LP ( 3) F 6 102. RY ( 3)Cl 5 0.15 0.98 0.011 47. LP ( 3) F 6 103. RY ( 4)Cl 5 0.05 1.34 0.007 49. LP ( 2)Cl 7 105. RY ( 6)Cl 5 0.07 1.23 0.008 51. BD ( 1) S 1-Cl 2 100. RY ( 1)Cl 5 0.91 1.21 0.030 52. BD ( 1) S 1-Cl 3 100. RY ( 1)Cl 5 1.83 1.11 0.040 52. BD ( 1) S 1-Cl 3 101. RY ( 2)Cl 5 0.27 1.05 0.015 52. BD ( 1) S 1-Cl 3 103. RY ( 4)Cl 5 0.08 1.40 0.009 52. BD ( 1) S 1-Cl 3 106. RY ( 7)Cl 5 0.09 1.33 0.010 52. BD ( 1) S 1-Cl 3 107. RY ( 8)Cl 5 0.08 1.16 0.008 53. BD ( 1) S 1-Cl 4 100. RY ( 1)Cl 5 0.43 1.12 0.020 53. BD ( 1) S 1-Cl 4 102. RY ( 3)Cl 5 0.31 1.04 0.016 54. BD ( 1) S 1- F 6 103. RY ( 4)Cl 5 0.24 1.66 0.018 55. BD ( 1) S 1-Cl 7 100. RY ( 1)Cl 5 1.83 1.11 0.040 55. BD ( 1) S 1-Cl 7 101. RY ( 2)Cl 5 0.27 1.05 0.015 55. BD ( 1) S 1-Cl 7 103. RY ( 4)Cl 5 0.08 1.40 0.009 55. BD ( 1) S 1-Cl 7 106. RY ( 7)Cl 5 0.09 1.33 0.010 55. BD ( 1) S 1-Cl 7 107. RY ( 8)Cl 5 0.08 1.16 0.008 from unit 2 to unit 1 41. LP ( 1)Cl 5 56. BD*( 1) S 1-Cl 2 11.29 0.61 0.074 41. LP ( 1)Cl 5 57. BD*( 1) S 1-Cl 3 0.67 0.73 0.020 41. LP ( 1)Cl 5 58. BD*( 1) S 1-Cl 4 0.43 0.73 0.016 41. LP ( 1)Cl 5 59. BD*( 1) S 1- F 6 1.33 0.90 0.031 41. LP ( 1)Cl 5 60. BD*( 1) S 1-Cl 7 0.67 0.73 0.020 41. LP ( 1)Cl 5 61. RY ( 1) S 1 1.34 1.43 0.039 41. LP ( 1)Cl 5 66. RY ( 6) S 1 2.80 1.30 0.054 41. LP ( 1)Cl 5 68. RY ( 8) S 1 0.10 1.80 0.012 42. LP ( 2)Cl 5 57. BD*( 1) S 1-Cl 3 1.33 0.31 0.018 42. LP ( 2)Cl 5 60. BD*( 1) S 1-Cl 7 1.33 0.31 0.018 42. LP ( 2)Cl 5 65. RY ( 5) S 1 0.58 0.87 0.020 42. LP ( 2)Cl 5 67. RY ( 7) S 1 1.40 0.92 0.032 42. LP ( 2)Cl 5 85. RY ( 6)Cl 3 0.07 1.23 0.008 42. LP ( 2)Cl 5 125. RY ( 6)Cl 7 0.07 1.23 0.008 43. LP ( 3)Cl 5 56. BD*( 1) S 1-Cl 2 0.19 0.19 0.005 43. LP ( 3)Cl 5 58. BD*( 1) S 1-Cl 4 1.89 0.31 0.021 43. LP ( 3)Cl 5 59. BD*( 1) S 1- F 6 2.16 0.47 0.028 43. LP ( 3)Cl 5 62. RY ( 2) S 1 0.68 0.81 0.021 43. LP ( 3)Cl 5 64. RY ( 4) S 1 1.25 0.95 0.031 44. LP ( 4)Cl 5 56. BD*( 1) S 1-Cl 2 83.09 0.19 0.111 44. LP ( 4)Cl 5 57. BD*( 1) S 1-Cl 3 14.44 0.30 0.059 44. LP ( 4)Cl 5 58. BD*( 1) S 1-Cl 4 13.05 0.31 0.056 44. LP ( 4)Cl 5 59. BD*( 1) S 1- F 6 14.02 0.47 0.072 44. LP ( 4)Cl 5 60. BD*( 1) S 1-Cl 7 14.44 0.30 0.059 44. LP ( 4)Cl 5 61. RY ( 1) S 1 19.55 1.00 0.125 44. LP ( 4)Cl 5 62. RY ( 2) S 1 0.08 0.81 0.007 44. LP ( 4)Cl 5 66. RY ( 6) S 1 0.29 0.87 0.014 44. LP ( 4)Cl 5 80. RY ( 1)Cl 3 0.09 0.94 0.008 44. LP ( 4)Cl 5 84. RY ( 5)Cl 3 0.06 1.18 0.007 44. LP ( 4)Cl 5 94. RY ( 5)Cl 4 0.05 1.16 0.007 44. LP ( 4)Cl 5 110. RY ( 1) F 6 0.11 2.50 0.014 44. LP ( 4)Cl 5 115. RY ( 6) F 6 0.05 2.20 0.010 44. LP ( 4)Cl 5 120. RY ( 1)Cl 7 0.09 0.94 0.008 44. LP ( 4)Cl 5 124. RY ( 5)Cl 7 0.06 1.18 0.007 within unit 2 44. LP ( 4)Cl 5 100. RY ( 1)Cl 5 2.34 0.95 0.042 44. LP ( 4)Cl 5 105. RY ( 6)Cl 5 0.85 1.23 0.029 44. LP ( 4)Cl 5 106. RY ( 7)Cl 5 2.19 1.16 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FSCl4) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.65284 2. CR ( 2) S 1 1.99998 -8.81384 3. CR ( 3) S 1 1.99998 -6.20925 4. CR ( 4) S 1 1.99998 -6.20925 5. CR ( 5) S 1 1.99998 -6.21113 6. CR ( 1)Cl 2 2.00000 -101.47546 7. CR ( 2)Cl 2 1.99999 -9.61883 8. CR ( 3)Cl 2 2.00000 -7.25897 9. CR ( 4)Cl 2 1.99999 -7.27184 10. CR ( 5)Cl 2 2.00000 -7.25905 11. CR ( 1)Cl 3 2.00000 -101.47546 12. CR ( 2)Cl 3 1.99999 -9.61883 13. CR ( 3)Cl 3 1.99999 -7.27184 14. CR ( 4)Cl 3 2.00000 -7.25897 15. CR ( 5)Cl 3 2.00000 -7.25905 16. CR ( 1)Cl 4 2.00000 -101.45570 17. CR ( 2)Cl 4 1.99999 -9.64718 18. CR ( 3)Cl 4 2.00000 -7.26326 19. CR ( 4)Cl 4 2.00000 -7.26326 20. CR ( 5)Cl 4 1.99999 -7.27608 26. CR ( 1) F 6 2.00000 -24.76563 27. CR ( 1)Cl 7 2.00000 -101.47546 28. CR ( 2)Cl 7 1.99999 -9.61883 29. CR ( 3)Cl 7 1.99999 -7.27184 30. CR ( 4)Cl 7 2.00000 -7.25897 31. CR ( 5)Cl 7 2.00000 -7.25905 32. LP ( 1)Cl 2 1.98656 -0.78393 66(v) 33. LP ( 2)Cl 2 1.98289 -0.35817 67(v),57(v),60(v),65(v) 34. LP ( 3)Cl 2 1.97510 -0.35759 59(v),58(v),64(v),62(v) 35. LP ( 1)Cl 3 1.98656 -0.78393 60(v),65(v) 36. LP ( 2)Cl 3 1.98289 -0.35817 56(v),67(v),66(v),105(r) 37. LP ( 3)Cl 3 1.97510 -0.35759 59(v),58(v),63(v),62(v) 38. LP ( 1)Cl 4 1.98003 -0.78880 59(v),62(v) 39. LP ( 2)Cl 4 1.97883 -0.36156 57(v),56(v),63(v),60(v) 40. LP ( 3)Cl 4 1.97883 -0.36156 56(v),64(v),60(v) 45. LP ( 1) F 6 1.98055 -1.02495 58(v),62(v),103(r) 46. LP ( 2) F 6 1.96527 -0.46832 63(v),57(v),60(v),65(v) 47. LP ( 3) F 6 1.96527 -0.46832 56(v),64(v),66(v),102(r) 100(r),103(r) 48. LP ( 1)Cl 7 1.98656 -0.78393 57(v),65(v) 49. LP ( 2)Cl 7 1.98289 -0.35817 56(v),67(v),66(v),105(r) 50. LP ( 3)Cl 7 1.97510 -0.35759 59(v),58(v),63(v),62(v) 51. BD ( 1) S 1-Cl 2 1.93708 -0.61825 56(g),58(g),61(g),59(g) 57(g),60(g),110(v),100(r) 52. BD ( 1) S 1-Cl 3 1.79472 -0.52033 58(g),59(g),60(g),110(v) 57(g),56(g),118(v),100(r) 96(v),68(g),70(v),126(v) 101(r),106(r),103(r),107(r) 53. BD ( 1) S 1-Cl 4 1.78499 -0.52681 57(g),60(g),59(g),56(g) 110(v),58(g),118(v),86(v) 126(v),96(g),62(g),61(g) 85(v),125(v),68(g),80(v) 120(v),100(r),102(r) 54. BD ( 1) S 1- F 6 1.88851 -0.78277 57(g),60(g),58(g),56(g) 110(g),118(g),59(g),103(r) 55. BD ( 1) S 1-Cl 7 1.79472 -0.52033 58(g),59(g),57(g),110(v) 60(g),56(g),118(v),100(r) 96(v),68(g),70(v),86(v) 101(r),106(r),103(r),107(r) ------ non-Lewis ---------------------------------- 56. BD*( 1) S 1-Cl 2 0.41034 -0.17132 57. BD*( 1) S 1-Cl 3 0.35204 -0.05289 58. BD*( 1) S 1-Cl 4 0.34956 -0.05028 59. BD*( 1) S 1- F 6 0.33476 0.11314 60. BD*( 1) S 1-Cl 7 0.35204 -0.05289 61. RY ( 1) S 1 0.08052 0.64246 62. RY ( 2) S 1 0.01678 0.45478 63. RY ( 3) S 1 0.01358 0.59253 64. RY ( 4) S 1 0.01358 0.59228 65. RY ( 5) S 1 0.00990 0.51097 66. RY ( 6) S 1 0.00983 0.51130 67. RY ( 7) S 1 0.00957 0.56123 68. RY ( 8) S 1 0.00061 1.01385 69. RY ( 9) S 1 0.00003 3.39492 70. RY ( 1)Cl 2 0.00675 0.58749 71. RY ( 2)Cl 2 0.00107 0.52585 72. RY ( 3)Cl 2 0.00087 0.51757 73. RY ( 4)Cl 2 0.00051 0.87380 74. RY ( 5)Cl 2 0.00027 0.82693 75. RY ( 6)Cl 2 0.00015 0.87485 76. RY ( 7)Cl 2 0.00007 0.80933 77. RY ( 8)Cl 2 0.00005 0.64106 78. RY ( 9)Cl 2 0.00003 0.83125 79. RY (10)Cl 2 0.00000 4.14896 80. RY ( 1)Cl 3 0.00675 0.58749 81. RY ( 2)Cl 3 0.00107 0.52585 82. RY ( 3)Cl 3 0.00087 0.51757 83. RY ( 4)Cl 3 0.00051 0.87380 84. RY ( 5)Cl 3 0.00027 0.82693 85. RY ( 6)Cl 3 0.00015 0.87485 86. RY ( 7)Cl 3 0.00007 0.80933 87. RY ( 8)Cl 3 0.00005 0.64106 88. RY ( 9)Cl 3 0.00003 0.83125 89. RY (10)Cl 3 0.00000 4.14896 90. RY ( 1)Cl 4 0.00523 0.65407 91. RY ( 2)Cl 4 0.00096 0.54312 92. RY ( 3)Cl 4 0.00096 0.54312 93. RY ( 4)Cl 4 0.00023 0.79980 94. RY ( 5)Cl 4 0.00023 0.79980 95. RY ( 6)Cl 4 0.00016 0.84048 96. RY ( 7)Cl 4 0.00013 1.00461 97. RY ( 8)Cl 4 0.00004 0.53397 98. RY ( 9)Cl 4 0.00003 0.82844 99. RY (10)Cl 4 0.00000 4.07505 110. RY ( 1) F 6 0.00738 2.13856 111. RY ( 2) F 6 0.00065 1.27110 112. RY ( 3) F 6 0.00065 1.27110 113. RY ( 4) F 6 0.00014 3.23795 114. RY ( 5) F 6 0.00010 1.83860 115. RY ( 6) F 6 0.00010 1.83860 116. RY ( 7) F 6 0.00008 1.81644 117. RY ( 8) F 6 0.00002 1.77556 118. RY ( 9) F 6 0.00002 3.08037 119. RY (10) F 6 0.00000 1.34071 120. RY ( 1)Cl 7 0.00675 0.58749 121. RY ( 2)Cl 7 0.00107 0.52585 122. RY ( 3)Cl 7 0.00087 0.51757 123. RY ( 4)Cl 7 0.00051 0.87380 124. RY ( 5)Cl 7 0.00027 0.82693 125. RY ( 6)Cl 7 0.00015 0.87485 126. RY ( 7)Cl 7 0.00007 0.80933 127. RY ( 8)Cl 7 0.00005 0.64106 128. RY ( 9)Cl 7 0.00003 0.83125 129. RY (10)Cl 7 0.00000 4.14896 ------------------------------- Total Lewis 90.88232 ( 97.8472%) Valence non-Lewis 1.79874 ( 1.9366%) Rydberg non-Lewis 0.20084 ( 0.2162%) ------------------------------- Total unit 1 92.88190 (100.0000%) Charge unit 1 0.11810 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 21. CR ( 1)Cl 5 2.00000 -101.47546 22. CR ( 2)Cl 5 1.99999 -9.61883 23. CR ( 3)Cl 5 2.00000 -7.25897 24. CR ( 4)Cl 5 1.99999 -7.27184 25. CR ( 5)Cl 5 2.00000 -7.25905 41. LP ( 1)Cl 5 1.98656 -0.78393 56(r),66(r),61(r),59(r) 57(r),60(r),58(r),68(r) 42. LP ( 2)Cl 5 1.98289 -0.35817 67(r),57(r),60(r),65(r) 85(r),125(r) 43. LP ( 3)Cl 5 1.97510 -0.35759 59(r),58(r),64(r),62(r) 56(r) 44. LP ( 4)Cl 5 1.16527 -0.35705 56(r),61(r),57(r),60(r) 59(r),58(r),100(g),106(g) 105(g),66(r),110(r),80(r) 120(r),62(r),84(r),124(r) 94(r),115(r) ------ non-Lewis ---------------------------------- 100. RY ( 1)Cl 5 0.00529 0.59331 101. RY ( 2)Cl 5 0.00107 0.52585 102. RY ( 3)Cl 5 0.00085 0.51248 103. RY ( 4)Cl 5 0.00051 0.87625 104. RY ( 5)Cl 5 0.00027 0.82693 105. RY ( 6)Cl 5 0.00015 0.87452 106. RY ( 7)Cl 5 0.00007 0.80707 107. RY ( 8)Cl 5 0.00005 0.64460 108. RY ( 9)Cl 5 0.00003 0.83125 109. RY (10)Cl 5 0.00000 4.14897 ------------------------------- Total Lewis 17.10980 ( 99.9516%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00829 ( 0.0484%) ------------------------------- Total unit 2 17.11810 (100.0000%) Charge unit 2 -0.11810 $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 : 1631954 words of 99937859 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 1 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 11 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 6.45 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 6.45 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 29.62 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 1.00 kcal/mol for reference 11 Reference 1: rho*=2.26557, f(w)=0.89347 converged after 130 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=2.25286, f(w)=0.89695 converged after 196 iterations low weight, neglected in multi-reference treatment Reference 3: rho*=2.73578, f(w)=0.33468 converged after 15 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 4: rho*=2.26557, f(w)=0.89368 converged after 137 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.25286, f(w)=0.89691 converged after 139 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.26557, f(w)=0.89370 converged after 137 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.73578, f(w)=0.33468 converged after 15 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 8: rho*=2.25286, f(w)=0.89695 converged after 196 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.45730, f(w)=0.13612 converged after 2 iterations Reference 10: rho*=2.25286, f(w)=0.89695 converged after 198 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.26557, f(w)=0.89368 converged after 135 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.01915, F(W)=0.09259 converged after 199 iterations 10 reference structures have low weight (<35.0% of 16.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 9 1.00000 2.45730 0.13507 0.13612 0.21703 0.21703 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 1 0 1 0 1 2. Cl 1 3 0 0 0 0 0 3. Cl 1 0 3 0 0 0 0 4. Cl 0 0 0 4 0 0 0 5. Cl 1 0 0 0 3 0 0 6. F 0 0 0 0 0 4 0 7. Cl 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 45.36 2 4.55 ( S 1-Cl 2), ( S 1-Cl 3), S 1, Cl 3 3 4.55 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 7 4 4.55 ( S 1-Cl 2), ( S 1-Cl 5), S 1, Cl 5 5 4.55 ( S 1-Cl 2), ( S 1-Cl 3), S 1, Cl 2 6 4.55 ( S 1-Cl 3), ( S 1-Cl 5), S 1, Cl 5 7 4.55 ( S 1-Cl 3), ( S 1-Cl 7), S 1, Cl 7 8 4.55 ( S 1-Cl 3), ( S 1-Cl 5), S 1, Cl 3 9 4.55 ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 7 10 4.55 ( S 1-Cl 2), ( S 1-Cl 5), S 1, Cl 2 11 4.55 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2 12 4.55 ( S 1-Cl 5), ( S 1-Cl 7), S 1, Cl 5 13 4.55 ( S 1-Cl 3), ( S 1-Cl 7), S 1, Cl 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.5464 0.7268 0.7268 0.0000 0.7268 0.0000 0.7268 c --- 0.6365 0.6365 0.0000 0.6365 0.0000 0.6365 i --- 0.0903 0.0903 0.0000 0.0903 0.0000 0.0903 2. Cl t 0.7268 3.1366 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6365 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0903 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.7268 0.0000 3.1366 0.0000 0.0000 0.0000 0.0000 c 0.6365 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0903 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.0000 0.0000 0.0000 4.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. Cl t 0.7268 0.0000 0.0000 0.0000 3.1366 0.0000 0.0000 c 0.6365 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0903 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.0000 0.0000 0.0000 0.0000 0.0000 4.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.7268 0.0000 0.0000 0.0000 0.0000 0.0000 3.1366 c 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0903 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 2.9072 2.5459 0.3613 2. Cl 0.7268 0.6365 0.0903 3. Cl 0.7268 0.6365 0.0903 4. Cl 0.0000 0.0000 0.0000 5. Cl 0.7268 0.6365 0.0903 6. F 0.0000 0.0000 0.0000 7. Cl 0.7268 0.6365 0.0903 $NRTSTR STR ! Wgt = 45.36% 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 $END Maximum scratch memory used by NBO was 2134606 words (16.29 MB) Maximum scratch memory used by G09NBO was 93516 words (0.71 MB) Read Unf file /scratch/webmo-13362/402323/Gau-29803.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl5F NAtoms= 7 NBasis= 129 NBsUse= 129 ICharg= 0 Multip= 1 NE= 110 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= -2798.82097928 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl5F1S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SCl5F\\0,1\S\Cl,1,2.188486815\Cl,1,2.188486815,2,89.95352247\Cl,1,2 .190716,2,91.63208031,3,-91.63141857,0\Cl,1,2.188486815,3,89.95352247, 2,-176.7371629,0\F,1,1.634958,2,88.36791969,3,88.36858143,0\Cl,1,2.188 486815,2,89.95352247,3,176.7371629,0\\Version=EM64L-G09RevD.01\State=1 -A1\HF=-2798.8209793\RMSD=6.188e-09\Dipole=-0.0037104,0.1302748,-0.003 7134\Quadrupole=0.3256157,-0.6512301,0.3256144,0.0278444,-0.0007937,0. 027867\PG=C04V [C4(F1S1Cl1),2SGV(Cl2)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 3 minutes 29.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:04:21 2019.