Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402328/Gau-30189.inp" -scrdir="/scratch/webmo-13362/402328/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30190. 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; -------------- SCl2F4 (trans) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 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 2.10941 B2 1.62007 B3 1.62007 B4 2.10941 B5 1.62007 B6 1.62007 A1 90. A2 90. A3 90. A4 90. A5 90. 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 17 0 0.000000 0.000000 2.109405 3 9 0 1.620071 0.000000 0.000000 4 9 0 0.000000 1.620071 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 0.000000 -1.620071 0.000000 7 9 0 -1.620071 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.109405 0.000000 3 F 1.620071 2.659740 0.000000 4 F 1.620071 2.659740 2.291126 0.000000 5 Cl 2.109405 4.218810 2.659740 2.659740 0.000000 6 F 1.620071 2.659740 2.291126 3.240142 2.659740 7 F 1.620071 2.659740 3.240142 2.291126 2.659740 6 7 6 F 0.000000 7 F 2.291126 0.000000 Stoichiometry Cl2F4S Framework group D4H[O(S),C4(Cl.Cl),2C2'(F.F)] Deg. of freedom 2 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard 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 2.109405 3 9 0 0.000000 1.620071 0.000000 4 9 0 -1.620071 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.109405 6 9 0 1.620071 0.000000 0.000000 7 9 0 0.000000 -1.620071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5337981 1.2298671 1.2298671 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 0.7001713090D+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 33 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 33 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.6808640013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.23D-03 NBF= 33 8 9 9 3 19 18 18 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 9 9 3 19 18 18 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 (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (B2G) (EG) (EG) (A2U) (A1G) (B1G) (B2U) (B1U) (B2G) (EU) (EU) (EG) (EG) (B1G) (B2G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A1G) (A2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B1U) (B2U) (EG) (EG) (A1U) (A1G) (B1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (B1G) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=27032286. 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) = -1717.78663092 A.U. after 15 cycles NFock= 15 Conv=0.10D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2U) (A1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (A1G) (A2U) (B1G) (B2U) (B1U) (B2G) (EG) (EG) (EU) (EU) (B1G) (B1G) (B2G) (EU) (EU) (A2U) (A1G) (A1G) (B2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (A2U) (EU) (EU) (B2U) (B1U) (EG) (EG) (A1U) (A1G) (B1G) (EU) (EU) (A2G) (EG) (EG) (B2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1G) (B1G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.58441-101.58441 -89.28797 -24.76424 -24.76423 Alpha occ. eigenvalues -- -24.76423 -24.76423 -9.50353 -9.50352 -8.29551 Alpha occ. eigenvalues -- -7.26885 -7.26884 -7.25646 -7.25646 -7.25646 Alpha occ. eigenvalues -- -7.25646 -6.26219 -6.26219 -6.25855 -1.33820 Alpha occ. eigenvalues -- -1.26542 -1.26542 -1.22366 -0.90808 -0.88738 Alpha occ. eigenvalues -- -0.77704 -0.64435 -0.64435 -0.60284 -0.53999 Alpha occ. eigenvalues -- -0.51496 -0.50463 -0.50463 -0.46405 -0.46405 Alpha occ. eigenvalues -- -0.46343 -0.43089 -0.42655 -0.41259 -0.36034 Alpha occ. eigenvalues -- -0.36034 -0.34686 -0.34686 Alpha virt. eigenvalues -- -0.16076 -0.08237 0.05714 0.05714 0.29581 Alpha virt. eigenvalues -- 0.31612 0.32828 0.32828 0.41318 0.41318 Alpha virt. eigenvalues -- 0.42016 0.45159 0.45159 0.45758 0.48695 Alpha virt. eigenvalues -- 0.50414 0.50519 0.50519 0.65766 0.68773 Alpha virt. eigenvalues -- 0.81052 0.81933 0.83103 0.83123 0.85539 Alpha virt. eigenvalues -- 0.85539 0.87480 0.87480 0.87721 1.05175 Alpha virt. eigenvalues -- 1.06381 1.11769 1.11769 1.13354 1.14808 Alpha virt. eigenvalues -- 1.19612 1.20464 1.27603 1.27603 1.36355 Alpha virt. eigenvalues -- 1.39586 1.39586 1.48739 1.55903 1.71841 Alpha virt. eigenvalues -- 1.71841 1.72710 1.73008 1.78710 1.78710 Alpha virt. eigenvalues -- 1.80962 1.84825 1.89591 1.94180 1.94180 Alpha virt. eigenvalues -- 1.98732 1.99039 1.99039 2.02846 2.07991 Alpha virt. eigenvalues -- 2.07991 2.16078 2.20105 2.45697 2.45697 Alpha virt. eigenvalues -- 2.72728 2.94580 3.78081 4.07888 4.20631 Alpha virt. eigenvalues -- 4.22467 5.04715 5.04715 5.55517 Molecular Orbital Coefficients: 1 2 3 4 5 (A2U)--O (A1G)--O (A1G)--O (A1G)--O (EU)--O Eigenvalues -- -101.58441-101.58441 -89.28797 -24.76424 -24.76423 1 1 S 1S 0.00000 0.00000 0.99613 0.00000 0.00000 2 2S 0.00000 -0.00002 0.01488 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ -0.00002 0.00000 0.00000 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0.00008 81 82 83 84 85 81 4PZ 0.08843 82 5XX 0.00000 0.00154 83 5YY 0.00000 0.00043 0.00154 84 5ZZ 0.00000 -0.00050 -0.00050 0.00937 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00003 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 89 2S 0.00013 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00148 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00126 0.00000 0.00000 0.00000 0.00000 93 3S -0.00379 0.00002 0.00000 -0.00010 0.00000 94 3PX -0.00673 0.00002 0.00000 -0.00015 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 96 3PZ -0.00485 0.00008 -0.00001 -0.00012 0.00000 97 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00014 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00041 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00013 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY -0.00148 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00126 0.00000 0.00000 0.00000 0.00000 108 3S -0.00379 0.00000 0.00002 -0.00010 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 3PY -0.00673 0.00000 0.00002 -0.00015 0.00000 111 3PZ -0.00485 -0.00001 0.00008 -0.00012 0.00000 112 4XX 0.00014 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00041 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5XZ 0.00145 87 5YZ 0.00000 0.00145 88 6 F 1S 0.00000 0.00000 2.08666 89 2S 0.00000 0.00000 -0.05263 0.55996 90 2PX 0.00000 0.00000 0.00000 0.00000 0.63590 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00003 0.00000 -0.04055 0.44938 0.00000 94 3PX 0.00005 0.00000 0.00000 0.00000 0.20567 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00062 0.00928 0.00000 98 4YY 0.00000 0.00000 -0.00043 0.00204 0.00000 99 4ZZ 0.00000 0.00000 -0.00043 0.00205 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00003 0.00000 0.00005 0.00009 109 3PX 0.00000 0.00000 0.00001 -0.00011 -0.00041 110 3PY 0.00000 0.00005 0.00000 -0.00009 -0.00072 111 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.87906 92 2PZ 0.00000 0.87993 93 3S 0.00000 0.00000 0.68235 94 3PX 0.00000 0.00000 0.00000 0.27095 95 3PY 0.30179 0.00000 0.00000 0.00000 0.41691 96 3PZ 0.00000 0.30852 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.01145 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00025 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00077 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00005 -0.00009 -0.00011 105 2PX 0.00000 0.00000 -0.00044 -0.00061 -0.00034 106 2PY 0.00000 0.00000 0.00009 -0.00072 -0.00041 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00044 0.00000 0.00190 0.00161 -0.00425 109 3PX -0.00034 0.00000 -0.00425 -0.00336 -0.00062 110 3PY -0.00061 0.00000 0.00161 -0.00398 -0.00336 111 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 112 4XX 0.00002 0.00000 -0.00003 -0.00007 0.00049 113 4YY 0.00000 0.00000 -0.00008 -0.00025 -0.00005 114 4ZZ 0.00000 0.00000 -0.00003 -0.00008 0.00006 115 4XY 0.00001 0.00000 -0.00013 -0.00004 0.00023 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.43429 97 4XX 0.00000 0.00390 98 4YY 0.00000 0.00002 0.00082 99 4ZZ 0.00000 0.00008 0.00024 0.00101 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00185 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00002 0.00000 0.00001 106 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00008 -0.00003 -0.00003 -0.00013 109 3PX 0.00000 -0.00005 0.00049 0.00006 0.00023 110 3PY 0.00000 -0.00025 -0.00007 -0.00008 -0.00004 111 3PZ -0.00055 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 116 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 117 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00194 102 4YZ 0.00000 0.00004 103 7 F 1S 0.00000 0.00000 2.08666 104 2S 0.00000 0.00000 -0.05263 0.55996 105 2PX 0.00000 0.00000 0.00000 0.00000 0.87906 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.04055 0.44938 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.30179 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00002 0.00003 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00043 0.00204 0.00000 113 4YY 0.00000 0.00000 -0.00062 0.00928 0.00000 114 4ZZ 0.00000 0.00000 -0.00043 0.00205 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.63590 107 2PZ 0.00000 0.87993 108 3S 0.00000 0.00000 0.68235 109 3PX 0.00000 0.00000 0.00000 0.41691 110 3PY 0.20567 0.00000 0.00000 0.00000 0.27095 111 3PZ 0.00000 0.30852 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00025 0.00000 0.00000 113 4YY 0.00000 0.00000 0.01145 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00077 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.43429 112 4XX 0.00000 0.00082 113 4YY 0.00000 0.00002 0.00390 114 4ZZ 0.00000 0.00024 0.00008 0.00101 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00185 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 116 4XZ 0.00004 117 4YZ 0.00000 0.00194 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98909 3 2PX 1.98774 4 2PY 1.98774 5 2PZ 1.98944 6 3S 1.36198 7 3PX 0.72126 8 3PY 0.72126 9 3PZ 0.94238 10 4S 0.12202 11 4PX 0.08876 12 4PY 0.08876 13 4PZ 0.17048 14 5XX 0.10477 15 5YY 0.10477 16 5ZZ 0.12323 17 5XY 0.07268 18 5XZ 0.05617 19 5YZ 0.05617 20 2 Cl 1S 1.99866 21 2S 1.98828 22 2PX 1.99264 23 2PY 1.99264 24 2PZ 1.98762 25 3S 1.49024 26 3PX 1.34945 27 3PY 1.34945 28 3PZ 0.89784 29 4S 0.52626 30 4PX 0.62404 31 4PY 0.62404 32 4PZ 0.26430 33 5XX -0.02193 34 5YY -0.02193 35 5ZZ 0.02002 36 5XY 0.00006 37 5XZ 0.00263 38 5YZ 0.00263 39 3 F 1S 1.99312 40 2S 0.95833 41 2PX 1.19007 42 2PY 0.90190 43 2PZ 1.19226 44 3S 0.97030 45 3PX 0.73889 46 3PY 0.54511 47 3PZ 0.74269 48 4XX 0.00647 49 4YY 0.04006 50 4ZZ 0.00740 51 4XY 0.00396 52 4XZ 0.00022 53 4YZ 0.00394 54 4 F 1S 1.99312 55 2S 0.95833 56 2PX 0.90190 57 2PY 1.19007 58 2PZ 1.19226 59 3S 0.97030 60 3PX 0.54511 61 3PY 0.73889 62 3PZ 0.74269 63 4XX 0.04006 64 4YY 0.00647 65 4ZZ 0.00740 66 4XY 0.00396 67 4XZ 0.00394 68 4YZ 0.00022 69 5 Cl 1S 1.99866 70 2S 1.98828 71 2PX 1.99264 72 2PY 1.99264 73 2PZ 1.98762 74 3S 1.49024 75 3PX 1.34945 76 3PY 1.34945 77 3PZ 0.89784 78 4S 0.52626 79 4PX 0.62404 80 4PY 0.62404 81 4PZ 0.26430 82 5XX -0.02193 83 5YY -0.02193 84 5ZZ 0.02002 85 5XY 0.00006 86 5XZ 0.00263 87 5YZ 0.00263 88 6 F 1S 1.99312 89 2S 0.95833 90 2PX 0.90190 91 2PY 1.19007 92 2PZ 1.19226 93 3S 0.97030 94 3PX 0.54511 95 3PY 0.73889 96 3PZ 0.74269 97 4XX 0.04006 98 4YY 0.00647 99 4ZZ 0.00740 100 4XY 0.00396 101 4XZ 0.00394 102 4YZ 0.00022 103 7 F 1S 1.99312 104 2S 0.95833 105 2PX 1.19007 106 2PY 0.90190 107 2PZ 1.19226 108 3S 0.97030 109 3PX 0.73889 110 3PY 0.54511 111 3PZ 0.74269 112 4XX 0.00647 113 4YY 0.04006 114 4ZZ 0.00740 115 4XY 0.00396 116 4XZ 0.00022 117 4YZ 0.00394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.489766 0.276550 0.161110 0.161110 0.276550 0.161110 2 Cl 0.276550 16.934029 -0.036269 -0.036269 0.001423 -0.036269 3 F 0.161110 -0.036269 9.246263 -0.020379 -0.036269 -0.020379 4 F 0.161110 -0.036269 -0.020379 9.246263 -0.036269 0.000632 5 Cl 0.276550 0.001423 -0.036269 -0.036269 16.934029 -0.036269 6 F 0.161110 -0.036269 -0.020379 0.000632 -0.036269 9.246263 7 F 0.161110 -0.036269 0.000632 -0.020379 -0.036269 -0.020379 7 1 S 0.161110 2 Cl -0.036269 3 F 0.000632 4 F -0.020379 5 Cl -0.036269 6 F -0.020379 7 F 9.246263 Mulliken charges: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294711 4 F -0.294711 5 Cl -0.066926 6 F -0.294711 7 F -0.294711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.312694 2 Cl -0.066926 3 F -0.294711 4 F -0.294711 5 Cl -0.066926 6 F -0.294711 7 F -0.294711 Electronic spatial extent (au): = 1005.3776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3465 YY= -58.3465 ZZ= -55.0776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0896 YY= -1.0896 ZZ= 2.1793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8980 YYYY= -197.8980 ZZZZ= -649.4886 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.6977 XXZZ= -154.5775 YYZZ= -154.5775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.056808640013D+02 E-N=-5.492901492177D+03 KE= 1.711012027052D+03 Symmetry AG KE= 8.258806891304D+02 Symmetry B1G KE= 1.274915759419D+01 Symmetry B2G KE= 5.217086923829D+01 Symmetry B3G KE= 5.217086923829D+01 Symmetry AU KE= 3.827828998323D-20 Symmetry B1U KE= 4.173461846176D+02 Symmetry B2U KE= 1.753471286167D+02 Symmetry B3U KE= 1.753471286167D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A2U)--O -101.584406 136.906731 2 (A1G)--O -101.584406 136.906735 3 (A1G)--O -89.287971 120.983556 4 (A1G)--O -24.764236 37.081174 5 (EU)--O -24.764233 37.076796 6 (EU)--O -24.764233 37.076796 7 (B1G)--O -24.764233 37.084062 8 (A2U)--O -9.503528 21.544937 9 (A1G)--O -9.503521 21.544913 10 (A1G)--O -8.295509 18.544394 11 (A1G)--O -7.268848 20.529669 12 (A2U)--O -7.268841 20.531003 13 (EG)--O -7.256462 20.552966 14 (EG)--O -7.256462 20.552966 15 (EU)--O -7.256462 20.552935 16 (EU)--O -7.256462 20.552935 17 (EU)--O -6.262193 17.524491 18 (EU)--O -6.262193 17.524491 19 (A2U)--O -6.258553 17.538164 20 (A1G)--O -1.338198 3.230607 21 (EU)--O -1.265420 3.707972 22 (EU)--O -1.265420 3.707972 23 (B1G)--O -1.223660 4.033865 24 (A1G)--O -0.908082 3.344024 25 (A2U)--O -0.887375 2.865174 26 (A1G)--O -0.777042 3.566203 27 (EU)--O -0.644349 3.076474 28 (EU)--O -0.644349 3.076474 29 (A2U)--O -0.602841 2.677199 30 (B2G)--O -0.539986 2.764991 31 (B1G)--O -0.514964 3.292904 32 (EG)--O -0.504634 2.838807 33 (EG)--O -0.504634 2.838807 34 (EU)--O -0.464053 3.308961 35 (EU)--O -0.464053 3.308961 36 (B2U)--O -0.463431 3.330791 37 (A1G)--O -0.430888 2.798239 38 (A2G)--O -0.426554 3.609588 39 (A2U)--O -0.412589 3.279093 40 (EU)--O -0.360337 2.425935 41 (EU)--O -0.360337 2.425935 42 (EG)--O -0.346861 2.693662 43 (EG)--O -0.346861 2.693662 44 (A1G)--V -0.160764 4.293181 45 (A2U)--V -0.082369 3.434756 46 (EU)--V 0.057143 4.392904 47 (EU)--V 0.057143 4.392904 48 (A1G)--V 0.295813 2.193078 49 (A2U)--V 0.316123 2.367281 50 (EU)--V 0.328275 2.315933 51 (EU)--V 0.328275 2.315933 52 (EG)--V 0.413179 3.068770 53 (EG)--V 0.413179 3.068770 54 (A1G)--V 0.420158 2.247286 55 (EU)--V 0.451591 2.564092 56 (EU)--V 0.451591 2.564092 57 (A2U)--V 0.457584 2.670540 58 (B2G)--V 0.486949 2.966627 59 (A1G)--V 0.504139 2.423837 60 (EG)--V 0.505187 2.306279 61 (EG)--V 0.505187 2.306279 62 (A1G)--V 0.657656 3.122544 63 (A2U)--V 0.687730 2.872913 64 (B1G)--V 0.810522 2.633559 65 (B2U)--V 0.819335 2.687764 66 (B1U)--V 0.831033 2.624821 67 (B2G)--V 0.831230 2.626064 68 (EG)--V 0.855386 2.679230 69 (EG)--V 0.855386 2.679230 70 (EU)--V 0.874804 2.871903 71 (EU)--V 0.874804 2.871903 72 (B1G)--V 0.877215 3.232333 73 (B1G)--V 1.051753 3.687392 74 (B2G)--V 1.063812 4.091221 75 (EU)--V 1.117686 4.163836 76 (EU)--V 1.117686 4.163836 77 (A2U)--V 1.133541 3.013934 78 (A1G)--V 1.148083 4.296184 79 (A1G)--V 1.196116 3.022039 80 (B2U)--V 1.204640 4.630671 81 (EG)--V 1.276035 4.410117 82 (EG)--V 1.276035 4.410117 83 (A2G)--V 1.363545 4.371382 84 (EU)--V 1.395859 4.075014 85 (EU)--V 1.395859 4.075014 86 (B1G)--V 1.487393 3.499587 87 (A2U)--V 1.559030 3.937137 88 (EU)--V 1.718408 2.863254 89 (EU)--V 1.718408 2.863254 90 (B2U)--V 1.727097 2.863465 91 (B1U)--V 1.730078 2.757372 92 (EG)--V 1.787103 2.833958 93 (EG)--V 1.787103 2.833958 94 (A1U)--V 1.809615 2.843562 95 (A1G)--V 1.848253 3.088119 96 (B1G)--V 1.895911 3.189927 97 (EU)--V 1.941801 3.459569 98 (EU)--V 1.941801 3.459569 99 (A2G)--V 1.987319 3.547852 100 (EG)--V 1.990389 3.343443 101 (EG)--V 1.990389 3.343443 102 (B2G)--V 2.028461 3.373946 103 (EU)--V 2.079906 3.780356 104 (EU)--V 2.079906 3.780356 105 (A2U)--V 2.160781 4.350061 106 (A1G)--V 2.201047 4.364767 107 (EU)--V 2.456971 6.006170 108 (EU)--V 2.456971 6.006170 109 (A1G)--V 2.727279 7.169483 110 (B1G)--V 2.945799 5.405846 111 (B1G)--V 3.780805 10.866605 112 (A1G)--V 4.078876 12.082192 113 (A1G)--V 4.206314 14.499324 114 (A2U)--V 4.224673 14.886517 115 (EU)--V 5.047149 14.271631 116 (EU)--V 5.047149 14.271631 117 (A1G)--V 5.555168 15.139428 Total kinetic energy from orbitals= 1.711012027052D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402328/Gau-30190.EIn" output file "/scratch/webmo-13362/402328/Gau-30190.EOu" message file "/scratch/webmo-13362/402328/Gau-30190.EMs" fchk file "/scratch/webmo-13362/402328/Gau-30190.EFC" mat. el file "/scratch/webmo-13362/402328/Gau-30190.EUF" Writing Wrt12E file "/scratch/webmo-13362/402328/Gau-30190.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 6903 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: SCl2F4 (trans) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.80462 2 S 1 s Cor( 2s) 1.99999 -8.77854 3 S 1 s Val( 3s) 1.27278 -0.68626 4 S 1 s Ryd( 4s) 0.00333 0.83424 5 S 1 s Ryd( 5s) 0.00002 4.05086 6 S 1 px Cor( 2p) 1.99999 -6.26209 7 S 1 px Val( 3p) 0.65561 -0.24186 8 S 1 px Ryd( 4p) 0.01877 0.41516 9 S 1 py Cor( 2p) 1.99999 -6.26209 10 S 1 py Val( 3p) 0.65561 -0.24186 11 S 1 py Ryd( 4p) 0.01877 0.41516 12 S 1 pz Cor( 2p) 1.99999 -6.25845 13 S 1 pz Val( 3p) 1.07078 -0.39448 14 S 1 pz Ryd( 4p) 0.00902 0.52144 15 S 1 dxy Ryd( 3d) 0.02410 0.67452 16 S 1 dxz Ryd( 3d) 0.01984 0.61553 17 S 1 dyz Ryd( 3d) 0.01984 0.61553 18 S 1 dx2y2 Ryd( 3d) 0.03608 1.02365 19 S 1 dz2 Ryd( 3d) 0.05495 0.81379 20 Cl 2 s Cor( 1s) 2.00000 -101.52044 21 Cl 2 s Cor( 2s) 1.99999 -9.56723 22 Cl 2 s Val( 3s) 1.93062 -0.80241 23 Cl 2 s Ryd( 4s) 0.00125 0.68921 24 Cl 2 s Ryd( 5s) 0.00001 4.18363 25 Cl 2 px Cor( 2p) 2.00000 -7.25644 26 Cl 2 px Val( 3p) 1.97213 -0.35707 27 Cl 2 px Ryd( 4p) 0.00069 0.48940 28 Cl 2 py Cor( 2p) 2.00000 -7.25644 29 Cl 2 py Val( 3p) 1.97213 -0.35707 30 Cl 2 py Ryd( 4p) 0.00069 0.48940 31 Cl 2 pz Cor( 2p) 1.99999 -7.26883 32 Cl 2 pz Val( 3p) 1.24539 -0.34431 33 Cl 2 pz Ryd( 4p) 0.00132 0.53598 34 Cl 2 dxy Ryd( 3d) 0.00003 0.83133 35 Cl 2 dxz Ryd( 3d) 0.00154 0.91267 36 Cl 2 dyz Ryd( 3d) 0.00154 0.91267 37 Cl 2 dx2y2 Ryd( 3d) 0.00016 0.83854 38 Cl 2 dz2 Ryd( 3d) 0.00685 1.07793 39 F 3 s Cor( 1s) 2.00000 -24.76420 40 F 3 s Val( 2s) 1.91627 -1.14185 41 F 3 s Ryd( 3s) 0.00211 2.07506 42 F 3 s Ryd( 4s) 0.00021 3.75757 43 F 3 px Val( 2p) 1.95634 -0.46505 44 F 3 px Ryd( 3p) 0.00046 1.34483 45 F 3 py Val( 2p) 1.61873 -0.48846 46 F 3 py Ryd( 3p) 0.00036 2.02330 47 F 3 pz Val( 2p) 1.96456 -0.46747 48 F 3 pz Ryd( 3p) 0.00030 1.34043 49 F 3 dxy Ryd( 3d) 0.00240 1.85013 50 F 3 dxz Ryd( 3d) 0.00005 1.77631 51 F 3 dyz Ryd( 3d) 0.00245 1.85652 52 F 3 dx2y2 Ryd( 3d) 0.00281 2.14341 53 F 3 dz2 Ryd( 3d) 0.00093 1.93226 54 F 4 s Cor( 1s) 2.00000 -24.76420 55 F 4 s Val( 2s) 1.91627 -1.14185 56 F 4 s Ryd( 3s) 0.00211 2.07506 57 F 4 s Ryd( 4s) 0.00021 3.75757 58 F 4 px Val( 2p) 1.61873 -0.48846 59 F 4 px Ryd( 3p) 0.00036 2.02330 60 F 4 py Val( 2p) 1.95634 -0.46505 61 F 4 py Ryd( 3p) 0.00046 1.34483 62 F 4 pz Val( 2p) 1.96456 -0.46747 63 F 4 pz Ryd( 3p) 0.00030 1.34043 64 F 4 dxy Ryd( 3d) 0.00240 1.85013 65 F 4 dxz Ryd( 3d) 0.00245 1.85652 66 F 4 dyz Ryd( 3d) 0.00005 1.77631 67 F 4 dx2y2 Ryd( 3d) 0.00281 2.14341 68 F 4 dz2 Ryd( 3d) 0.00093 1.93226 69 Cl 5 s Cor( 1s) 2.00000 -101.52044 70 Cl 5 s Cor( 2s) 1.99999 -9.56723 71 Cl 5 s Val( 3s) 1.93062 -0.80241 72 Cl 5 s Ryd( 4s) 0.00125 0.68921 73 Cl 5 s Ryd( 5s) 0.00001 4.18363 74 Cl 5 px Cor( 2p) 2.00000 -7.25644 75 Cl 5 px Val( 3p) 1.97213 -0.35707 76 Cl 5 px Ryd( 4p) 0.00069 0.48940 77 Cl 5 py Cor( 2p) 2.00000 -7.25644 78 Cl 5 py Val( 3p) 1.97213 -0.35707 79 Cl 5 py Ryd( 4p) 0.00069 0.48940 80 Cl 5 pz Cor( 2p) 1.99999 -7.26883 81 Cl 5 pz Val( 3p) 1.24539 -0.34431 82 Cl 5 pz Ryd( 4p) 0.00132 0.53598 83 Cl 5 dxy Ryd( 3d) 0.00003 0.83133 84 Cl 5 dxz Ryd( 3d) 0.00154 0.91267 85 Cl 5 dyz Ryd( 3d) 0.00154 0.91267 86 Cl 5 dx2y2 Ryd( 3d) 0.00016 0.83854 87 Cl 5 dz2 Ryd( 3d) 0.00685 1.07793 88 F 6 s Cor( 1s) 2.00000 -24.76420 89 F 6 s Val( 2s) 1.91627 -1.14185 90 F 6 s Ryd( 3s) 0.00211 2.07506 91 F 6 s Ryd( 4s) 0.00021 3.75757 92 F 6 px Val( 2p) 1.61873 -0.48846 93 F 6 px Ryd( 3p) 0.00036 2.02330 94 F 6 py Val( 2p) 1.95634 -0.46505 95 F 6 py Ryd( 3p) 0.00046 1.34483 96 F 6 pz Val( 2p) 1.96456 -0.46747 97 F 6 pz Ryd( 3p) 0.00030 1.34043 98 F 6 dxy Ryd( 3d) 0.00240 1.85013 99 F 6 dxz Ryd( 3d) 0.00245 1.85652 100 F 6 dyz Ryd( 3d) 0.00005 1.77631 101 F 6 dx2y2 Ryd( 3d) 0.00281 2.14341 102 F 6 dz2 Ryd( 3d) 0.00093 1.93226 103 F 7 s Cor( 1s) 2.00000 -24.76420 104 F 7 s Val( 2s) 1.91627 -1.14185 105 F 7 s Ryd( 3s) 0.00211 2.07506 106 F 7 s Ryd( 4s) 0.00021 3.75757 107 F 7 px Val( 2p) 1.95634 -0.46505 108 F 7 px Ryd( 3p) 0.00046 1.34483 109 F 7 py Val( 2p) 1.61873 -0.48846 110 F 7 py Ryd( 3p) 0.00036 2.02330 111 F 7 pz Val( 2p) 1.96456 -0.46747 112 F 7 pz Ryd( 3p) 0.00030 1.34043 113 F 7 dxy Ryd( 3d) 0.00240 1.85013 114 F 7 dxz Ryd( 3d) 0.00005 1.77631 115 F 7 dyz Ryd( 3d) 0.00245 1.85652 116 F 7 dx2y2 Ryd( 3d) 0.00281 2.14341 117 F 7 dz2 Ryd( 3d) 0.00093 1.93226 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.14057 9.99995 3.65478 0.20470 13.85943 Cl 2 -0.13435 9.99998 7.12027 0.01410 17.13435 F 3 -0.46797 2.00000 7.45590 0.01207 9.46797 F 4 -0.46797 2.00000 7.45590 0.01207 9.46797 Cl 5 -0.13435 9.99998 7.12027 0.01410 17.13435 F 6 -0.46797 2.00000 7.45590 0.01207 9.46797 F 7 -0.46797 2.00000 7.45590 0.01207 9.46797 ==================================================================== * Total * 0.00000 37.99990 47.71895 0.28115 86.00000 Natural Population --------------------------------------------------------- Core 37.99990 ( 99.9997% of 38) Valence 47.71895 ( 99.4145% of 48) Natural Minimal Basis 85.71885 ( 99.6731% of 86) Natural Rydberg Basis 0.28115 ( 0.3269% of 86) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.27)3p( 2.38)3d( 0.15)4p( 0.05) Cl 2 [core]3s( 1.93)3p( 5.19)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( 5.19)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 82.50554 3.49446 19 1 0 23 5 5 2 2 1.89 83.18624 2.81376 19 3 0 21 3 5 3 2 1.83 84.47376 1.52624 19 5 0 19 1 5 4 2 1.71 84.47376 1.52624 19 5 0 19 1 5 5 2 1.65 84.61113 1.38887 19 6 0 18 0 6 6 2 1.55 83.72352 2.27648 19 2 0 22 0 4 7 2 1.65 84.61113 1.38887 19 6 0 18 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99990 (100.000% of 38) Valence Lewis 46.61123 ( 97.107% of 48) ================== ============================= Total Lewis 84.61113 ( 98.385% of 86) ----------------------------------------------------- Valence non-Lewis 1.24839 ( 1.452% of 86) Rydberg non-Lewis 0.14048 ( 0.163% of 86) ================== ============================= Total non-Lewis 1.38887 ( 1.615% of 86) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (2.00000) 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. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 12. (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 13. (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 14. (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 15. (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 16. (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 17. (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 18. (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 19. (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 20. (1.99219) LP ( 1)Cl 2 s( 92.37%)p 0.08( 7.63%)d 0.00( 0.00%) 0.0000 0.0000 0.9611 0.0028 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2762 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0013 21. (1.97308) LP ( 2)Cl 2 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 0.8279 0.0072 0.0000 0.5605 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0113 0.0000 0.0000 22. (1.97308) LP ( 3)Cl 2 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 -0.5605 -0.0049 0.0000 0.8279 0.0072 0.0000 0.0000 0.0000 0.0000 0.0113 -0.0167 0.0000 0.0000 23. (1.98256) LP ( 1) F 3 s( 84.53%)p 0.18( 15.46%)d 0.00( 0.00%) 0.0000 0.9194 -0.0032 0.0001 0.0000 0.0000 0.3932 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0026 24. (1.96691) LP ( 2) F 3 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 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 -0.0344 0.0000 0.0000 25. (1.95859) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0000 0.0000 26. (1.98256) LP ( 1) F 4 s( 84.53%)p 0.18( 15.46%)d 0.00( 0.00%) 0.0000 0.9194 -0.0032 0.0001 -0.3932 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0026 27. (1.96691) LP ( 2) 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 0.0000 0.0000 0.9994 0.0027 0.0000 0.0344 0.0000 0.0000 0.0000 28. (1.95859) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0016 0.0000 0.0000 0.0338 0.0000 0.0000 0.0000 0.0000 29. (1.99219) LP ( 1)Cl 5 s( 92.37%)p 0.08( 7.63%)d 0.00( 0.00%) 0.0000 0.0000 0.9611 0.0028 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2762 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0013 30. (1.97308) 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 0.9998 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 0.0000 31. (1.97308) 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 0.9998 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 32. (1.98256) LP ( 1) F 6 s( 84.53%)p 0.18( 15.46%)d 0.00( 0.00%) 0.0000 0.9194 -0.0032 0.0001 0.3932 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0026 33. (1.96691) 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 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 -0.0344 0.0000 0.0000 0.0000 34. (1.95859) LP ( 3) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0016 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0000 0.0000 35. (1.98256) LP ( 1) F 7 s( 84.53%)p 0.18( 15.46%)d 0.00( 0.00%) 0.0000 0.9194 -0.0032 0.0001 0.0000 0.0000 -0.3932 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0026 36. (1.96691) LP ( 2) F 7 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 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 0.0344 0.0000 0.0000 37. (1.95859) LP ( 3) F 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0338 0.0000 0.0000 0.0000 0.0000 38. (1.79651) BD ( 1) S 1-Cl 2 ( 37.97%) 0.6162* S 1 s( 18.23%)p 2.74( 50.00%)d 1.74( 31.77%) 0.0000 0.0000 0.4195 0.0789 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0049 0.0000 0.0000 0.0000 0.0000 0.5637 ( 62.03%) 0.7876*Cl 2 s( 7.64%)p12.00( 91.73%)d 0.08( 0.63%) 0.0000 0.0000 0.2754 -0.0239 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9572 0.0339 0.0000 0.0000 0.0000 0.0000 0.0791 39. (1.87732) BD ( 1) S 1- F 3 ( 19.27%) 0.4390* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.0000 0.0000 0.0000 0.7059 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2934 ( 80.73%) 0.8985* F 3 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.0000 0.0000 -0.9183 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.0235 40. (1.87732) BD ( 1) S 1- F 4 ( 19.27%) 0.4390* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 -0.7059 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2934 ( 80.73%) 0.8985* F 4 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.9183 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0235 41. (1.79651) BD ( 1) S 1-Cl 5 ( 37.97%) 0.6162* S 1 s( 18.23%)p 2.74( 50.00%)d 1.74( 31.77%) 0.0000 0.0000 0.4195 0.0789 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0049 0.0000 0.0000 0.0000 0.0000 0.5637 ( 62.03%) 0.7876*Cl 5 s( 7.64%)p12.00( 91.73%)d 0.08( 0.63%) 0.0000 0.0000 0.2754 -0.0239 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9572 -0.0339 0.0000 0.0000 0.0000 0.0000 0.0791 42. (1.87732) BD ( 1) S 1- F 6 ( 19.27%) 0.4390* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.7059 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2934 ( 80.73%) 0.8985* F 6 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 -0.9183 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0235 43. (1.87732) BD ( 1) S 1- F 7 ( 19.27%) 0.4390* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2934 ( 80.73%) 0.8985* F 7 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.0000 0.0000 0.9183 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.0235 ---------------- non-Lewis ---------------------------------------------------- 44. (0.20358) BD*( 1) S 1-Cl 2 ( 62.03%) 0.7876* S 1 s( 18.23%)p 2.74( 50.00%)d 1.74( 31.77%) 0.0000 0.0000 0.4195 0.0789 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0049 0.0000 0.0000 0.0000 0.0000 0.5637 ( 37.97%) -0.6162*Cl 2 s( 7.64%)p12.00( 91.73%)d 0.08( 0.63%) 0.0000 0.0000 0.2754 -0.0239 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9572 0.0339 0.0000 0.0000 0.0000 0.0000 0.0791 45. (0.21031) BD*( 1) S 1- F 3 ( 80.73%) 0.8985* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.0000 0.0000 0.0000 0.7059 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2934 ( 19.27%) -0.4390* F 3 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.0000 0.0000 -0.9183 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.0235 46. (0.21031) BD*( 1) S 1- F 4 ( 80.73%) 0.8985* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 -0.7059 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2934 ( 19.27%) -0.4390* F 4 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.9183 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0235 47. (0.20358) BD*( 1) S 1-Cl 5 ( 62.03%) 0.7876* S 1 s( 18.23%)p 2.74( 50.00%)d 1.74( 31.77%) 0.0000 0.0000 0.4195 0.0789 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0049 0.0000 0.0000 0.0000 0.0000 0.5637 ( 37.97%) -0.6162*Cl 5 s( 7.64%)p12.00( 91.73%)d 0.08( 0.63%) 0.0000 0.0000 0.2754 -0.0239 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9572 -0.0339 0.0000 0.0000 0.0000 0.0000 0.0791 48. (0.21031) BD*( 1) S 1- F 6 ( 80.73%) 0.8985* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.7059 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2934 ( 19.27%) -0.4390* F 6 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 -0.9183 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0235 49. (0.21031) BD*( 1) S 1- F 7 ( 80.73%) 0.8985* S 1 s( 16.39%)p 3.05( 50.00%)d 2.05( 33.61%) 0.0000 0.0000 0.4025 -0.0432 0.0050 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2934 ( 19.27%) -0.4390* F 7 s( 15.45%)p 5.46( 84.32%)d 0.02( 0.23%) 0.0000 0.3930 -0.0013 -0.0002 0.0000 0.0000 0.9183 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.0235 50. (0.02410) RY ( 1) 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 51. (0.02043) RY ( 2) 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 -0.0577 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.02043) RY ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0577 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.01984) RY ( 4) 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 0.0000 1.0000 0.0000 0.0000 0.0000 54. (0.01984) RY ( 5) 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 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00918) RY ( 6) 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 0.0000 -0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00231) RY ( 7) S 1 s( 98.04%)p 0.00( 0.00%)d 0.02( 1.96%) 0.0000 0.0000 0.0033 0.9888 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1402 57. (0.00000) RY ( 8) S 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.05%) 58. (0.00151) RY ( 1)Cl 2 s( 62.81%)p 0.34( 21.33%)d 0.25( 15.87%) 0.0000 0.0000 0.0143 0.7910 -0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 -0.4573 0.0000 0.0000 0.0000 0.0000 -0.3983 59. (0.00100) RY ( 2)Cl 2 s( 0.00%)p 1.00( 36.07%)d 1.77( 63.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7996 0.0000 0.0000 0.0000 60. (0.00100) RY ( 3)Cl 2 s( 0.00%)p 1.00( 36.07%)d 1.77( 63.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 0.7996 0.0000 0.0000 61. (0.00029) RY ( 4)Cl 2 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6002 0.0000 0.0000 0.0000 62. (0.00029) RY ( 5)Cl 2 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.6002 0.0000 0.0000 63. (0.00016) RY ( 6)Cl 2 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 64. (0.00014) RY ( 7)Cl 2 s( 37.27%)p 0.96( 35.87%)d 0.72( 26.85%) 0.0000 0.0000 -0.0121 0.6104 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.5972 0.0000 0.0000 0.0000 0.0000 0.5182 65. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00001) RY ( 9)Cl 2 s( 19.82%)p 1.69( 33.54%)d 2.35( 46.64%) 67. (0.00000) RY (10)Cl 2 s( 80.09%)p 0.12( 9.90%)d 0.13( 10.01%) 68. (0.00247) RY ( 1) F 3 s( 86.26%)p 0.14( 12.17%)d 0.02( 1.58%) 0.0000 0.0033 0.9287 -0.0062 0.0000 0.0000 -0.0055 -0.3488 0.0000 0.0000 0.0000 0.0000 0.0000 0.1191 -0.0397 69. (0.00057) RY ( 2) F 3 s( 0.00%)p 1.00( 77.50%)d 0.29( 22.50%) 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8802 0.0000 0.0000 0.0000 0.0000 -0.4744 0.0000 0.0000 0.0000 0.0000 70. (0.00028) RY ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9996 0.0000 0.0000 -0.0281 0.0000 0.0000 71. (0.00027) RY ( 4) F 3 s( 73.38%)p 0.13( 9.39%)d 0.23( 17.23%) 0.0000 0.0070 0.0725 0.8535 0.0000 0.0000 -0.0173 0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.4048 0.0919 72. (0.00011) RY ( 5) F 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.0282 0.0000 0.0000 0.9990 0.0000 0.0000 73. (0.00006) RY ( 6) F 3 s( 6.95%)p 0.40( 2.81%)d12.97( 90.23%) 74. (0.00005) RY ( 7) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00004) RY ( 8) F 3 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 76. (0.00002) RY ( 9) F 3 s( 8.96%)p 3.26( 29.23%)d 6.89( 61.80%) 77. (0.00001) RY (10) F 3 s( 24.47%)p 1.91( 46.61%)d 1.18( 28.92%) 78. (0.00247) RY ( 1) F 4 s( 86.26%)p 0.14( 12.17%)d 0.02( 1.58%) 0.0000 0.0033 0.9287 -0.0062 0.0055 0.3488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1191 -0.0397 79. (0.00057) RY ( 2) F 4 s( 0.00%)p 1.00( 77.50%)d 0.29( 22.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8802 0.0000 0.0000 0.4744 0.0000 0.0000 0.0000 0.0000 80. (0.00028) RY ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9996 0.0000 0.0281 0.0000 0.0000 0.0000 81. (0.00027) RY ( 4) F 4 s( 73.38%)p 0.13( 9.39%)d 0.23( 17.23%) 0.0000 0.0070 0.0725 0.8535 0.0173 -0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4048 0.0919 82. (0.00011) RY ( 5) F 4 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.0282 0.0000 0.9990 0.0000 0.0000 0.0000 83. (0.00006) RY ( 6) F 4 s( 6.95%)p 0.40( 2.81%)d12.97( 90.23%) 84. (0.00005) RY ( 7) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00004) RY ( 8) F 4 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 86. (0.00002) RY ( 9) F 4 s( 8.96%)p 3.26( 29.23%)d 6.89( 61.80%) 87. (0.00001) RY (10) F 4 s( 24.47%)p 1.91( 46.61%)d 1.18( 28.92%) 88. (0.00151) RY ( 1)Cl 5 s( 62.81%)p 0.34( 21.33%)d 0.25( 15.87%) 0.0000 0.0000 0.0143 0.7910 -0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0647 0.4573 0.0000 0.0000 0.0000 0.0000 -0.3983 89. (0.00100) RY ( 2)Cl 5 s( 0.00%)p 1.00( 36.07%)d 1.77( 63.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7996 0.0000 0.0000 0.0000 90. (0.00100) RY ( 3)Cl 5 s( 0.00%)p 1.00( 36.07%)d 1.77( 63.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 0.7996 0.0000 0.0000 91. (0.00029) RY ( 4)Cl 5 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6002 0.0000 0.0000 0.0000 92. (0.00029) RY ( 5)Cl 5 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6002 0.0000 0.0000 93. (0.00016) 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 94. (0.00014) RY ( 7)Cl 5 s( 37.27%)p 0.96( 35.87%)d 0.72( 26.85%) 0.0000 0.0000 -0.0121 0.6104 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0452 -0.5972 0.0000 0.0000 0.0000 0.0000 0.5182 95. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 96. (0.00001) RY ( 9)Cl 5 s( 19.82%)p 1.69( 33.54%)d 2.35( 46.64%) 97. (0.00000) RY (10)Cl 5 s( 80.09%)p 0.12( 9.90%)d 0.13( 10.01%) 98. (0.00247) RY ( 1) F 6 s( 86.26%)p 0.14( 12.17%)d 0.02( 1.58%) 0.0000 0.0033 0.9287 -0.0062 -0.0055 -0.3488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1191 -0.0397 99. (0.00057) RY ( 2) F 6 s( 0.00%)p 1.00( 77.50%)d 0.29( 22.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8802 0.0000 0.0000 -0.4744 0.0000 0.0000 0.0000 0.0000 100. (0.00028) RY ( 3) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9996 0.0000 -0.0281 0.0000 0.0000 0.0000 101. (0.00027) RY ( 4) F 6 s( 73.38%)p 0.13( 9.39%)d 0.23( 17.23%) 0.0000 0.0070 0.0725 0.8535 -0.0173 0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4048 0.0919 102. (0.00011) RY ( 5) F 6 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.0282 0.0000 0.9990 0.0000 0.0000 0.0000 103. (0.00006) RY ( 6) F 6 s( 6.95%)p 0.40( 2.81%)d12.97( 90.23%) 104. (0.00005) RY ( 7) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 105. (0.00004) RY ( 8) F 6 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 106. (0.00002) RY ( 9) F 6 s( 8.96%)p 3.26( 29.23%)d 6.89( 61.80%) 107. (0.00001) RY (10) F 6 s( 24.47%)p 1.91( 46.61%)d 1.18( 28.92%) 108. (0.00247) RY ( 1) F 7 s( 86.26%)p 0.14( 12.17%)d 0.02( 1.58%) 0.0000 0.0033 0.9287 -0.0062 0.0000 0.0000 0.0055 0.3488 0.0000 0.0000 0.0000 0.0000 0.0000 0.1191 -0.0397 109. (0.00057) RY ( 2) F 7 s( 0.00%)p 1.00( 77.50%)d 0.29( 22.50%) 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8802 0.0000 0.0000 0.0000 0.0000 0.4744 0.0000 0.0000 0.0000 0.0000 110. (0.00028) RY ( 3) F 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9996 0.0000 0.0000 0.0281 0.0000 0.0000 111. (0.00027) RY ( 4) F 7 s( 73.38%)p 0.13( 9.39%)d 0.23( 17.23%) 0.0000 0.0070 0.0725 0.8535 0.0000 0.0000 0.0173 -0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.4048 0.0919 112. (0.00011) RY ( 5) F 7 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.0282 0.0000 0.0000 0.9990 0.0000 0.0000 113. (0.00006) RY ( 6) F 7 s( 6.95%)p 0.40( 2.81%)d12.97( 90.23%) 114. (0.00005) RY ( 7) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 115. (0.00004) RY ( 8) F 7 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 116. (0.00002) RY ( 9) F 7 s( 8.96%)p 3.26( 29.23%)d 6.89( 61.80%) 117. (0.00001) RY (10) F 7 s( 24.47%)p 1.91( 46.61%)d 1.18( 28.92%) 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 =============================================================================== 21. LP ( 2)Cl 2 -- -- 92.8 34.1 -- -- -- -- 22. LP ( 3)Cl 2 -- -- 92.8 304.1 -- -- -- -- 24. LP ( 2) F 3 -- -- 179.7 270.0 -- -- -- -- 25. LP ( 3) F 3 -- -- 90.0 359.7 -- -- -- -- 27. LP ( 2) F 4 -- -- 179.7 0.0 -- -- -- -- 28. LP ( 3) F 4 -- -- 90.0 89.7 -- -- -- -- 30. LP ( 2)Cl 5 -- -- 87.2 180.0 -- -- -- -- 31. LP ( 3)Cl 5 -- -- 87.2 270.0 -- -- -- -- 33. LP ( 2) F 6 -- -- 0.3 180.0 -- -- -- -- 34. LP ( 3) F 6 -- -- 90.0 90.3 -- -- -- -- 36. LP ( 2) F 7 -- -- 179.7 90.0 -- -- -- -- 37. LP ( 3) F 7 -- -- 90.0 179.7 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 20. LP ( 1)Cl 2 47. BD*( 1) S 1-Cl 5 3.47 0.84 0.048 20. LP ( 1)Cl 2 55. RY ( 6) S 1 2.43 1.30 0.050 21. LP ( 2)Cl 2 45. BD*( 1) S 1- F 3 0.75 0.62 0.019 21. LP ( 2)Cl 2 46. BD*( 1) S 1- F 4 1.64 0.62 0.028 21. LP ( 2)Cl 2 48. BD*( 1) S 1- F 6 1.64 0.62 0.028 21. LP ( 2)Cl 2 49. BD*( 1) S 1- F 7 0.75 0.62 0.019 21. LP ( 2)Cl 2 53. RY ( 4) S 1 1.10 0.97 0.029 21. LP ( 2)Cl 2 54. RY ( 5) S 1 0.50 0.97 0.020 22. LP ( 3)Cl 2 45. BD*( 1) S 1- F 3 1.64 0.62 0.028 22. LP ( 3)Cl 2 46. BD*( 1) S 1- F 4 0.75 0.62 0.019 22. LP ( 3)Cl 2 48. BD*( 1) S 1- F 6 0.75 0.62 0.019 22. LP ( 3)Cl 2 49. BD*( 1) S 1- F 7 1.64 0.62 0.028 22. LP ( 3)Cl 2 53. RY ( 4) S 1 0.50 0.97 0.020 22. LP ( 3)Cl 2 54. RY ( 5) S 1 1.10 0.97 0.029 23. LP ( 1) F 3 49. BD*( 1) S 1- F 7 7.42 1.29 0.087 23. LP ( 1) F 3 51. RY ( 2) S 1 5.82 1.44 0.082 23. LP ( 1) F 3 56. RY ( 7) S 1 0.54 1.89 0.029 24. LP ( 2) F 3 44. BD*( 1) S 1-Cl 2 3.24 0.54 0.037 24. LP ( 2) F 3 47. BD*( 1) S 1-Cl 5 3.24 0.54 0.037 24. LP ( 2) F 3 54. RY ( 5) S 1 4.97 1.08 0.066 24. LP ( 2) F 3 55. RY ( 6) S 1 0.52 0.99 0.020 25. LP ( 3) F 3 46. BD*( 1) S 1- F 4 4.70 0.73 0.052 25. LP ( 3) F 3 48. BD*( 1) S 1- F 6 4.70 0.73 0.052 25. LP ( 3) F 3 50. RY ( 1) S 1 4.20 1.14 0.062 25. LP ( 3) F 3 52. RY ( 3) S 1 0.78 0.88 0.023 26. LP ( 1) F 4 48. BD*( 1) S 1- F 6 7.42 1.29 0.087 26. LP ( 1) F 4 52. RY ( 3) S 1 5.82 1.44 0.082 26. LP ( 1) F 4 56. RY ( 7) S 1 0.54 1.89 0.029 27. LP ( 2) F 4 44. BD*( 1) S 1-Cl 2 3.24 0.54 0.037 27. LP ( 2) F 4 47. BD*( 1) S 1-Cl 5 3.24 0.54 0.037 27. LP ( 2) F 4 53. RY ( 4) S 1 4.97 1.08 0.066 27. LP ( 2) F 4 55. RY ( 6) S 1 0.52 0.99 0.020 28. LP ( 3) F 4 45. BD*( 1) S 1- F 3 4.70 0.73 0.052 28. LP ( 3) F 4 49. BD*( 1) S 1- F 7 4.70 0.73 0.052 28. LP ( 3) F 4 50. RY ( 1) S 1 4.20 1.14 0.062 28. LP ( 3) F 4 51. RY ( 2) S 1 0.78 0.88 0.023 29. LP ( 1)Cl 5 44. BD*( 1) S 1-Cl 2 3.47 0.84 0.048 29. LP ( 1)Cl 5 55. RY ( 6) S 1 2.43 1.30 0.050 30. LP ( 2)Cl 5 46. BD*( 1) S 1- F 4 2.39 0.62 0.034 30. LP ( 2)Cl 5 48. BD*( 1) S 1- F 6 2.39 0.62 0.034 30. LP ( 2)Cl 5 52. RY ( 3) S 1 0.57 0.77 0.019 30. LP ( 2)Cl 5 53. RY ( 4) S 1 1.60 0.97 0.035 31. LP ( 3)Cl 5 45. BD*( 1) S 1- F 3 2.39 0.62 0.034 31. LP ( 3)Cl 5 49. BD*( 1) S 1- F 7 2.39 0.62 0.034 31. LP ( 3)Cl 5 51. RY ( 2) S 1 0.57 0.77 0.019 31. LP ( 3)Cl 5 54. RY ( 5) S 1 1.60 0.97 0.035 32. LP ( 1) F 6 46. BD*( 1) S 1- F 4 7.42 1.29 0.087 32. LP ( 1) F 6 52. RY ( 3) S 1 5.82 1.44 0.082 32. LP ( 1) F 6 56. RY ( 7) S 1 0.54 1.89 0.029 33. LP ( 2) F 6 44. BD*( 1) S 1-Cl 2 3.24 0.54 0.037 33. LP ( 2) F 6 47. BD*( 1) S 1-Cl 5 3.24 0.54 0.037 33. LP ( 2) F 6 53. RY ( 4) S 1 4.97 1.08 0.066 33. LP ( 2) F 6 55. RY ( 6) S 1 0.52 0.99 0.020 34. LP ( 3) F 6 45. BD*( 1) S 1- F 3 4.70 0.73 0.052 34. LP ( 3) F 6 49. BD*( 1) S 1- F 7 4.70 0.73 0.052 34. LP ( 3) F 6 50. RY ( 1) S 1 4.20 1.14 0.062 34. LP ( 3) F 6 51. RY ( 2) S 1 0.78 0.88 0.023 35. LP ( 1) F 7 45. BD*( 1) S 1- F 3 7.42 1.29 0.087 35. LP ( 1) F 7 51. RY ( 2) S 1 5.82 1.44 0.082 35. LP ( 1) F 7 56. RY ( 7) S 1 0.54 1.89 0.029 36. LP ( 2) F 7 44. BD*( 1) S 1-Cl 2 3.24 0.54 0.037 36. LP ( 2) F 7 47. BD*( 1) S 1-Cl 5 3.24 0.54 0.037 36. LP ( 2) F 7 54. RY ( 5) S 1 4.97 1.08 0.066 36. LP ( 2) F 7 55. RY ( 6) S 1 0.52 0.99 0.020 37. LP ( 3) F 7 46. BD*( 1) S 1- F 4 4.70 0.73 0.052 37. LP ( 3) F 7 48. BD*( 1) S 1- F 6 4.70 0.73 0.052 37. LP ( 3) F 7 50. RY ( 1) S 1 4.20 1.14 0.062 37. LP ( 3) F 7 52. RY ( 3) S 1 0.78 0.88 0.023 38. BD ( 1) S 1-Cl 2 44. BD*( 1) S 1-Cl 2 10.19 0.59 0.069 38. BD ( 1) S 1-Cl 2 45. BD*( 1) S 1- F 3 34.51 0.79 0.147 38. BD ( 1) S 1-Cl 2 46. BD*( 1) S 1- F 4 34.51 0.79 0.147 38. BD ( 1) S 1-Cl 2 47. BD*( 1) S 1-Cl 5 64.24 0.59 0.174 38. BD ( 1) S 1-Cl 2 48. BD*( 1) S 1- F 6 34.51 0.79 0.147 38. BD ( 1) S 1-Cl 2 49. BD*( 1) S 1- F 7 34.51 0.79 0.147 38. BD ( 1) S 1-Cl 2 56. RY ( 7) S 1 3.07 1.39 0.058 38. BD ( 1) S 1-Cl 2 68. RY ( 1) F 3 4.14 3.06 0.100 38. BD ( 1) S 1-Cl 2 77. RY (10) F 3 0.77 3.29 0.045 38. BD ( 1) S 1-Cl 2 78. RY ( 1) F 4 4.14 3.06 0.100 38. BD ( 1) S 1-Cl 2 87. RY (10) F 4 0.77 3.29 0.045 38. BD ( 1) S 1-Cl 2 94. RY ( 7)Cl 5 0.50 1.12 0.021 38. BD ( 1) S 1-Cl 2 98. RY ( 1) F 6 4.14 3.06 0.100 38. BD ( 1) S 1-Cl 2 107. RY (10) F 6 0.77 3.29 0.045 38. BD ( 1) S 1-Cl 2 108. RY ( 1) F 7 4.14 3.06 0.100 38. BD ( 1) S 1-Cl 2 117. RY (10) F 7 0.77 3.29 0.045 39. BD ( 1) S 1- F 3 44. BD*( 1) S 1-Cl 2 19.20 0.84 0.113 39. BD ( 1) S 1- F 3 45. BD*( 1) S 1- F 3 2.83 1.03 0.048 39. BD ( 1) S 1- F 3 46. BD*( 1) S 1- F 4 26.49 1.03 0.148 39. BD ( 1) S 1- F 3 47. BD*( 1) S 1-Cl 5 19.20 0.84 0.113 39. BD ( 1) S 1- F 3 48. BD*( 1) S 1- F 6 26.49 1.03 0.148 39. BD ( 1) S 1- F 3 49. BD*( 1) S 1- F 7 40.23 1.03 0.182 39. BD ( 1) S 1- F 3 68. RY ( 1) F 3 1.62 3.31 0.065 39. BD ( 1) S 1- F 3 77. RY (10) F 3 0.58 3.54 0.040 39. BD ( 1) S 1- F 3 108. RY ( 1) F 7 0.79 3.31 0.045 39. BD ( 1) S 1- F 3 117. RY (10) F 7 0.65 3.54 0.043 40. BD ( 1) S 1- F 4 44. BD*( 1) S 1-Cl 2 19.20 0.84 0.113 40. BD ( 1) S 1- F 4 45. BD*( 1) S 1- F 3 26.49 1.03 0.148 40. BD ( 1) S 1- F 4 46. BD*( 1) S 1- F 4 2.83 1.03 0.048 40. BD ( 1) S 1- F 4 47. BD*( 1) S 1-Cl 5 19.20 0.84 0.113 40. BD ( 1) S 1- F 4 48. BD*( 1) S 1- F 6 40.23 1.03 0.182 40. BD ( 1) S 1- F 4 49. BD*( 1) S 1- F 7 26.49 1.03 0.148 40. BD ( 1) S 1- F 4 78. RY ( 1) F 4 1.62 3.31 0.065 40. BD ( 1) S 1- F 4 87. RY (10) F 4 0.58 3.54 0.040 40. BD ( 1) S 1- F 4 98. RY ( 1) F 6 0.79 3.31 0.045 40. BD ( 1) S 1- F 4 107. RY (10) F 6 0.65 3.54 0.043 41. BD ( 1) S 1-Cl 5 44. BD*( 1) S 1-Cl 2 64.24 0.59 0.174 41. BD ( 1) S 1-Cl 5 45. BD*( 1) S 1- F 3 34.51 0.79 0.147 41. BD ( 1) S 1-Cl 5 46. BD*( 1) S 1- F 4 34.51 0.79 0.147 41. BD ( 1) S 1-Cl 5 47. BD*( 1) S 1-Cl 5 10.19 0.59 0.069 41. BD ( 1) S 1-Cl 5 48. BD*( 1) S 1- F 6 34.51 0.79 0.147 41. BD ( 1) S 1-Cl 5 49. BD*( 1) S 1- F 7 34.51 0.79 0.147 41. BD ( 1) S 1-Cl 5 56. RY ( 7) S 1 3.07 1.39 0.058 41. BD ( 1) S 1-Cl 5 64. RY ( 7)Cl 2 0.50 1.12 0.021 41. BD ( 1) S 1-Cl 5 68. RY ( 1) F 3 4.14 3.06 0.100 41. BD ( 1) S 1-Cl 5 77. RY (10) F 3 0.77 3.29 0.045 41. BD ( 1) S 1-Cl 5 78. RY ( 1) F 4 4.14 3.06 0.100 41. BD ( 1) S 1-Cl 5 87. RY (10) F 4 0.77 3.29 0.045 41. BD ( 1) S 1-Cl 5 98. RY ( 1) F 6 4.14 3.06 0.100 41. BD ( 1) S 1-Cl 5 107. RY (10) F 6 0.77 3.29 0.045 41. BD ( 1) S 1-Cl 5 108. RY ( 1) F 7 4.14 3.06 0.100 41. BD ( 1) S 1-Cl 5 117. RY (10) F 7 0.77 3.29 0.045 42. BD ( 1) S 1- F 6 44. BD*( 1) S 1-Cl 2 19.20 0.84 0.113 42. BD ( 1) S 1- F 6 45. BD*( 1) S 1- F 3 26.49 1.03 0.148 42. BD ( 1) S 1- F 6 46. BD*( 1) S 1- F 4 40.23 1.03 0.182 42. BD ( 1) S 1- F 6 47. BD*( 1) S 1-Cl 5 19.20 0.84 0.113 42. BD ( 1) S 1- F 6 48. BD*( 1) S 1- F 6 2.83 1.03 0.048 42. BD ( 1) S 1- F 6 49. BD*( 1) S 1- F 7 26.49 1.03 0.148 42. BD ( 1) S 1- F 6 78. RY ( 1) F 4 0.79 3.31 0.045 42. BD ( 1) S 1- F 6 87. RY (10) F 4 0.65 3.54 0.043 42. BD ( 1) S 1- F 6 98. RY ( 1) F 6 1.62 3.31 0.065 42. BD ( 1) S 1- F 6 107. RY (10) F 6 0.58 3.54 0.040 43. BD ( 1) S 1- F 7 44. BD*( 1) S 1-Cl 2 19.20 0.84 0.113 43. BD ( 1) S 1- F 7 45. BD*( 1) S 1- F 3 40.23 1.03 0.182 43. BD ( 1) S 1- F 7 46. BD*( 1) S 1- F 4 26.49 1.03 0.148 43. BD ( 1) S 1- F 7 47. BD*( 1) S 1-Cl 5 19.20 0.84 0.113 43. BD ( 1) S 1- F 7 48. BD*( 1) S 1- F 6 26.49 1.03 0.148 43. BD ( 1) S 1- F 7 49. BD*( 1) S 1- F 7 2.83 1.03 0.048 43. BD ( 1) S 1- F 7 68. RY ( 1) F 3 0.79 3.31 0.045 43. BD ( 1) S 1- F 7 77. RY (10) F 3 0.65 3.54 0.043 43. BD ( 1) S 1- F 7 108. RY ( 1) F 7 1.62 3.31 0.065 43. BD ( 1) S 1- F 7 117. RY (10) F 7 0.58 3.54 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F4SCl2) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.80462 2. CR ( 2) S 1 1.99999 -8.77854 3. CR ( 3) S 1 1.99999 -6.26209 4. CR ( 4) S 1 1.99999 -6.26209 5. CR ( 5) S 1 1.99999 -6.25845 6. CR ( 1)Cl 2 2.00000 -101.52044 7. CR ( 2)Cl 2 1.99999 -9.56723 8. CR ( 3)Cl 2 2.00000 -7.25644 9. CR ( 4)Cl 2 2.00000 -7.25644 10. CR ( 5)Cl 2 1.99999 -7.26883 11. CR ( 1) F 3 2.00000 -24.76420 12. CR ( 1) F 4 2.00000 -24.76420 13. CR ( 1)Cl 5 2.00000 -101.52044 14. CR ( 2)Cl 5 1.99999 -9.56723 15. CR ( 3)Cl 5 2.00000 -7.25644 16. CR ( 4)Cl 5 2.00000 -7.25644 17. CR ( 5)Cl 5 1.99999 -7.26883 18. CR ( 1) F 6 2.00000 -24.76420 19. CR ( 1) F 7 2.00000 -24.76420 20. LP ( 1)Cl 2 1.99219 -0.77412 47(v),55(v) 21. LP ( 2)Cl 2 1.97308 -0.35735 46(v),48(v),53(v),45(v) 49(v),54(v) 22. LP ( 3)Cl 2 1.97308 -0.35735 45(v),49(v),54(v),46(v) 48(v),53(v) 23. LP ( 1) F 3 1.98256 -1.02254 49(v),51(v),56(v) 24. LP ( 2) F 3 1.96691 -0.46912 54(v),44(v),47(v),55(v) 25. LP ( 3) F 3 1.95859 -0.46659 46(v),48(v),50(v),52(v) 26. LP ( 1) F 4 1.98256 -1.02254 48(v),52(v),56(v) 27. LP ( 2) F 4 1.96691 -0.46912 53(v),44(v),47(v),55(v) 28. LP ( 3) F 4 1.95859 -0.46659 45(v),49(v),50(v),51(v) 29. LP ( 1)Cl 5 1.99219 -0.77412 44(v),55(v) 30. LP ( 2)Cl 5 1.97308 -0.35735 46(v),48(v),53(v),52(v) 31. LP ( 3)Cl 5 1.97308 -0.35735 45(v),49(v),54(v),51(v) 32. LP ( 1) F 6 1.98256 -1.02254 46(v),52(v),56(v) 33. LP ( 2) F 6 1.96691 -0.46912 53(v),44(v),47(v),55(v) 34. LP ( 3) F 6 1.95859 -0.46659 45(v),49(v),50(v),51(v) 35. LP ( 1) F 7 1.98256 -1.02254 45(v),51(v),56(v) 36. LP ( 2) F 7 1.96691 -0.46912 54(v),44(v),47(v),55(v) 37. LP ( 3) F 7 1.95859 -0.46659 46(v),48(v),50(v),52(v) 38. BD ( 1) S 1-Cl 2 1.79651 -0.52146 47(g),45(g),46(g),48(g) 49(g),44(g),68(v),78(v) 98(v),108(v),56(g),77(v) 87(v),107(v),117(v),94(v) 39. BD ( 1) S 1- F 3 1.87732 -0.77111 49(g),46(g),48(g),44(g) 47(g),45(g),68(g),108(v) 117(v),77(g) 40. BD ( 1) S 1- F 4 1.87732 -0.77111 48(g),45(g),49(g),44(g) 47(g),46(g),78(g),98(v) 107(v),87(g) 41. BD ( 1) S 1-Cl 5 1.79651 -0.52146 44(g),45(g),46(g),48(g) 49(g),47(g),68(v),78(v) 98(v),108(v),56(g),77(v) 87(v),107(v),117(v),64(v) 42. BD ( 1) S 1- F 6 1.87732 -0.77111 46(g),45(g),49(g),44(g) 47(g),48(g),98(g),78(v) 87(v),107(g) 43. BD ( 1) S 1- F 7 1.87732 -0.77111 45(g),46(g),48(g),44(g) 47(g),49(g),108(g),68(v) 77(v),117(g) ------ non-Lewis ---------------------------------- 44. BD*( 1) S 1-Cl 2 0.20358 0.06907 45. BD*( 1) S 1- F 3 0.21031 0.26358 46. BD*( 1) S 1- F 4 0.21031 0.26358 47. BD*( 1) S 1-Cl 5 0.20358 0.06907 48. BD*( 1) S 1- F 6 0.21031 0.26358 49. BD*( 1) S 1- F 7 0.21031 0.26358 50. RY ( 1) S 1 0.02410 0.67452 51. RY ( 2) S 1 0.02043 0.41312 52. RY ( 3) S 1 0.02043 0.41312 53. RY ( 4) S 1 0.01984 0.61553 54. RY ( 5) S 1 0.01984 0.61553 55. RY ( 6) S 1 0.00918 0.52136 56. RY ( 7) S 1 0.00231 0.86667 57. RY ( 8) S 1 0.00000 4.06250 58. RY ( 1)Cl 2 0.00151 0.58383 59. RY ( 2)Cl 2 0.00100 0.85230 60. RY ( 3)Cl 2 0.00100 0.85230 61. RY ( 4)Cl 2 0.00029 0.55004 62. RY ( 5)Cl 2 0.00029 0.55004 63. RY ( 6)Cl 2 0.00016 0.83854 64. RY ( 7)Cl 2 0.00014 0.59463 65. RY ( 8)Cl 2 0.00003 0.83133 66. RY ( 9)Cl 2 0.00001 1.65982 67. RY (10)Cl 2 0.00000 3.64028 68. RY ( 1) F 3 0.00247 2.53534 69. RY ( 2) F 3 0.00057 1.53576 70. RY ( 3) F 3 0.00028 1.34707 71. RY ( 4) F 3 0.00027 2.94344 72. RY ( 5) F 3 0.00011 1.85154 73. RY ( 6) F 3 0.00006 2.08758 74. RY ( 7) F 3 0.00005 1.77631 75. RY ( 8) F 3 0.00004 1.66074 76. RY ( 9) F 3 0.00002 1.59950 77. RY (10) F 3 0.00001 2.76775 78. RY ( 1) F 4 0.00247 2.53534 79. RY ( 2) F 4 0.00057 1.53576 80. RY ( 3) F 4 0.00028 1.34707 81. RY ( 4) F 4 0.00027 2.94344 82. RY ( 5) F 4 0.00011 1.85154 83. RY ( 6) F 4 0.00006 2.08758 84. RY ( 7) F 4 0.00005 1.77631 85. RY ( 8) F 4 0.00004 1.66074 86. RY ( 9) F 4 0.00002 1.59950 87. RY (10) F 4 0.00001 2.76775 88. RY ( 1)Cl 5 0.00151 0.58383 89. RY ( 2)Cl 5 0.00100 0.85230 90. RY ( 3)Cl 5 0.00100 0.85230 91. RY ( 4)Cl 5 0.00029 0.55004 92. RY ( 5)Cl 5 0.00029 0.55004 93. RY ( 6)Cl 5 0.00016 0.83854 94. RY ( 7)Cl 5 0.00014 0.59463 95. RY ( 8)Cl 5 0.00003 0.83133 96. RY ( 9)Cl 5 0.00001 1.65982 97. RY (10)Cl 5 0.00000 3.64028 98. RY ( 1) F 6 0.00247 2.53534 99. RY ( 2) F 6 0.00057 1.53576 100. RY ( 3) F 6 0.00028 1.34707 101. RY ( 4) F 6 0.00027 2.94344 102. RY ( 5) F 6 0.00011 1.85154 103. RY ( 6) F 6 0.00006 2.08758 104. RY ( 7) F 6 0.00005 1.77631 105. RY ( 8) F 6 0.00004 1.66074 106. RY ( 9) F 6 0.00002 1.59950 107. RY (10) F 6 0.00001 2.76775 108. RY ( 1) F 7 0.00247 2.53534 109. RY ( 2) F 7 0.00057 1.53576 110. RY ( 3) F 7 0.00028 1.34707 111. RY ( 4) F 7 0.00027 2.94344 112. RY ( 5) F 7 0.00011 1.85154 113. RY ( 6) F 7 0.00006 2.08758 114. RY ( 7) F 7 0.00005 1.77631 115. RY ( 8) F 7 0.00004 1.66074 116. RY ( 9) F 7 0.00002 1.59950 117. RY (10) F 7 0.00001 2.76775 ------------------------------- Total Lewis 84.61113 ( 98.3850%) Valence non-Lewis 1.24839 ( 1.4516%) Rydberg non-Lewis 0.14048 ( 0.1633%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 S 1 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1535282 words of 99946727 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); 15 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 19.02 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 3.20 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 3.20 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 Reference 1: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 2: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 3: rho*=2.47225, f(w)=0.05429 converged after 2 iterations Reference 4: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 5: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 6: rho*=1.63575, f(w)=0.81081 converged after 34 iterations Reference 7: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 8: rho*=1.63575, f(w)=0.81081 converged after 34 iterations Reference 9: rho*=1.86295, f(w)=0.37063 converged after 16 iterations Reference 10: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 11: rho*=1.86295, f(w)=0.37063 converged after 16 iterations Reference 12: rho*=1.63575, f(w)=0.81081 converged after 34 iterations Reference 13: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 14: rho*=1.93338, f(w)=0.83863 converged after 36 iterations Reference 15: rho*=1.63575, f(w)=0.81081 converged after 34 iterations Multi-ref(15): D(W)=0.01680, F(W)=0.05280 converged after 199 iterations 1 reference structure has low weight (<35.0% of 4.3%); discarded Multi-ref(14): D(W)=0.01680, F(W)=0.05280 converged after 177 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 2 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 4 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 5 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 6 0.13439 1.63575 0.08628 0.81081 0.92787 0.92787 7 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 8 0.13439 1.63575 0.08628 0.81081 0.92787 0.92787 9 0.00000 1.86295 0.09989 0.37063 0.80384 0.80384 10 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 11 0.00000 1.86295 0.09989 0.37063 0.80384 0.80384 12 0.13439 1.63575 0.08628 0.81081 0.92787 0.92787 13 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 14 0.05781 1.93338 0.11452 0.83863 0.94041 0.94041 15 0.13439 1.63575 0.08628 0.81081 0.92787 0.92787 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 0 1 1 1 2. Cl 1 3 0 0 0 0 0 3. F 0 0 4 0 0 0 0 4. F 0 0 0 4 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* 8.69 2* 8.69 S 1- F 4, ( S 1- F 6), ( F 4), F 6 3* 8.69 S 1- F 3, ( S 1- F 7), ( F 3), F 7 4* 8.69 S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 4), F 6, F 7 5* 4.90 ( S 1-Cl 2), S 1- F 4, Cl 2, ( F 4) 6* 4.90 S 1- F 4, ( S 1-Cl 5), ( F 4), Cl 5 7* 4.90 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1- F 7), Cl 2, ( F 3), ( F 4), F 7 8* 4.90 ( S 1-Cl 2), S 1- F 3, Cl 2, ( F 3) 9* 4.90 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1- F 6), Cl 2, ( F 3), ( F 4), F 6 10* 4.90 S 1- F 3, ( S 1-Cl 5), ( F 3), Cl 5 11* 4.90 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 4), Cl 5, F 6 12* 4.90 S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), ( F 3), ( F 4), Cl 5, F 7 13*(2) 4.15 S 1- F 4, ( S 1- F 7), ( F 4), F 7 14*(2) 4.15 S 1- F 3, ( S 1- F 6), ( F 3), F 6 15 1.28 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), Cl 2, ( F 3), ( F 4), Cl 5 16 0.43 ( S 1-Cl 2), ( S 1- F 6), S 1, F 6 17 0.43 ( S 1-Cl 2), ( S 1- F 7), S 1, F 7 18 0.43 ( S 1-Cl 5), ( S 1- F 6), S 1, F 6 19 0.43 ( S 1-Cl 5), ( S 1- F 7), S 1, F 7 20 0.43 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), F 6, F 7 21 0.43 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), F 6, F 7 22 0.43 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 23 0.43 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 24 0.39 S 1- F 6, ( S 1- F 7), ( F 6), F 7 25 0.39 ( S 1- F 6), S 1- F 7, F 6, ( F 7) 26 0.39 S 1- F 4, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 4), ( F 4), F 6, F 7 27 0.39 S 1- F 3, S 1- F 3, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 3), F 6, F 7 28 0.20 S 1-Cl 5, ( S 1- F 6), (Cl 5), F 6 29 0.20 S 1-Cl 5, ( S 1- F 7), (Cl 5), F 7 30 0.20 S 1- F 4, S 1-Cl 5, ( S 1- F 6), ( S 1- F 7), ( F 4), (Cl 5), F 6, F 7 31 0.20 S 1- F 3, S 1-Cl 5, ( S 1- F 6), ( S 1- F 7), ( F 3), (Cl 5), F 6, F 7 32 0.18 S 1-Cl 2, ( S 1- F 6), (Cl 2), F 6 33 0.18 S 1-Cl 2, ( S 1- F 7), (Cl 2), F 7 34 0.18 S 1-Cl 2, S 1- F 4, ( S 1- F 6), ( S 1- F 7), (Cl 2), ( F 4), F 6, F 7 35 0.18 S 1-Cl 2, S 1- F 3, ( S 1- F 6), ( S 1- F 7), (Cl 2), ( F 3), F 6, F 7 36 0.16 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1- F 7), Cl 2, ( F 4), ( F 4), F 7 37 0.16 ( S 1-Cl 2), S 1- F 4, S 1- F 6, ( S 1- F 7), Cl 2, ( F 4), ( F 6), F 7 38 0.16 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1- F 6), Cl 2, ( F 3), ( F 3), F 6 39 0.16 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), S 1- F 7, Cl 2, ( F 3), F 6, ( F 7) 40 0.16 S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), ( F 4), ( F 4), Cl 5, F 7 41 0.16 S 1- F 4, ( S 1-Cl 5), S 1- F 6, ( S 1- F 7), ( F 4), Cl 5, ( F 6), F 7 42 0.16 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( F 3), ( F 3), Cl 5, F 6 43 0.16 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), S 1- F 7, ( F 3), Cl 5, F 6, ( F 7) 44 0.14 ( S 1- F 6), ( S 1- F 7), S 1, F 7 45 0.14 ( S 1- F 6), ( S 1- F 7), S 1, F 6 46 0.14 ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), F 6, F 7 47 0.14 ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), F 6, F 7 48 0.12 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1- F 6), Cl 2, ( F 4), ( F 4), F 6 49 0.12 ( S 1-Cl 2), S 1- F 6, Cl 2, ( F 6) 50 0.12 ( S 1-Cl 2), S 1- F 7, Cl 2, ( F 7) 51 0.12 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), S 1- F 7, Cl 2, ( F 4), F 6, ( F 7) 52 0.12 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1- F 7), Cl 2, ( F 3), ( F 3), F 7 53 0.12 ( S 1-Cl 2), S 1- F 3, S 1- F 6, ( S 1- F 7), Cl 2, ( F 3), ( F 6), F 7 54 0.12 ( S 1-Cl 2), S 1- F 3, S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1- F 7), Cl 2, ( F 3), ( F 3), ( F 4), F 6, F 7 55 0.12 ( S 1-Cl 2), S 1- F 3, S 1- F 4, S 1- F 4, ( S 1- F 6), ( S 1- F 7), Cl 2, ( F 3), ( F 4), ( F 4), F 6, F 7 56 0.12 ( S 1-Cl 5), S 1- F 6, Cl 5, ( F 6) 57 0.12 ( S 1-Cl 5), S 1- F 7, Cl 5, ( F 7) 58 0.12 S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( F 4), ( F 4), Cl 5, F 6 59 0.12 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), S 1- F 7, ( F 4), Cl 5, F 6, ( F 7) 60 0.12 S 1- F 3, S 1- F 3, ( S 1-Cl 5), ( S 1- F 7), ( F 3), ( F 3), Cl 5, F 7 61 0.12 S 1- F 3, ( S 1-Cl 5), S 1- F 6, ( S 1- F 7), ( F 3), Cl 5, ( F 6), F 7 62 0.12 S 1- F 3, S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 3), ( F 4), Cl 5, F 6, F 7 63 0.12 S 1- F 3, S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 4), ( F 4), Cl 5, F 6, F 7 64 0.11 ( S 1-Cl 2), ( S 1- F 7), S 1, Cl 2 65 0.11 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), ( S 1- F 7), S 1, Cl 2, ( F 4), F 6 66 0.11 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2 67 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1- F 7), S 1, Cl 2, ( F 3), F 7 68 0.11 ( S 1-Cl 2), ( S 1- F 6), S 1, Cl 2, ( F 4), F 6 69 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1- F 6), ( S 1- F 7), S 1, Cl 2, ( F 3), ( F 4), F 6, F 7 70 0.11 ( S 1-Cl 2), ( S 1- F 7), S 1, Cl 2, ( F 3), F 7 71 0.11 ( S 1-Cl 2), S 1- F 4, ( S 1- F 6), ( S 1- F 7), S 1, Cl 2, ( F 3), ( F 4), F 6, F 7 72 0.11 ( S 1-Cl 5), ( S 1- F 6), S 1, Cl 5 73 0.11 ( S 1-Cl 5), ( S 1- F 7), S 1, Cl 5 74 0.11 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), Cl 5, F 6 75 0.11 ( S 1-Cl 5), ( S 1- F 6), S 1, ( F 4), Cl 5, F 6 76 0.11 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), Cl 5, F 7 77 0.11 ( S 1-Cl 5), ( S 1- F 7), S 1, ( F 3), Cl 5, F 7 78 0.11 S 1- F 3, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), ( F 4), Cl 5, F 6, F 7 79 0.11 S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 3), ( F 4), Cl 5, F 6, F 7 80 0.11 ( S 1-Cl 2), S 1- F 4, S 1- F 4, ( S 1-Cl 5), Cl 2, ( F 4), ( F 4), Cl 5 81 0.11 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), S 1- F 6, Cl 2, ( F 4), Cl 5, ( F 6) 82 0.11 ( S 1-Cl 2), S 1- F 4, ( S 1-Cl 5), S 1- F 7, Cl 2, ( F 4), Cl 5, ( F 7) 83 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 3, ( S 1-Cl 5), Cl 2, ( F 3), ( F 3), Cl 5 84 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), S 1- F 6, Cl 2, ( F 3), Cl 5, ( F 6) 85 0.11 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 5), S 1- F 7, Cl 2, ( F 3), Cl 5, ( F 7) 86 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), Cl 2, ( F 3), ( F 3), ( F 4), Cl 5, F 6 87 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), Cl 2, ( F 3), ( F 4), ( F 4), Cl 5, F 6 88 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 6), S 1- F 7, Cl 2, ( F 3), ( F 4), Cl 5, F 6, ( F 7) 89 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 3, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), Cl 2, ( F 3), ( F 3), ( F 4), Cl 5, F 7 90 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, S 1- F 4, ( S 1-Cl 5), ( S 1- F 7), Cl 2, ( F 3), ( F 4), ( F 4), Cl 5, F 7 91 0.11 ( S 1-Cl 2), S 1- F 3, S 1- F 4, ( S 1-Cl 5), S 1- F 6, ( S 1- F 7), Cl 2, ( F 3), ( F 4), Cl 5, ( F 6), F 7 92-135 2.87 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0810 0.7237 0.5977 0.5977 0.7233 0.5977 0.5977 c --- 0.5744 0.2483 0.2483 0.5745 0.2483 0.2483 i --- 0.1493 0.3494 0.3494 0.1489 0.3494 0.3494 2. Cl t 0.7237 3.2553 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5744 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1493 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.5977 0.0000 3.3925 0.0000 0.0000 0.0000 0.0000 c 0.2483 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3494 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. F t 0.5977 0.0000 0.0000 3.3925 0.0000 0.0000 0.0000 c 0.2483 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.3494 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. Cl t 0.7233 0.0000 0.0000 0.0000 3.2556 0.0000 0.0000 c 0.5745 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1489 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.5977 0.0000 0.0000 0.0000 0.0000 3.3925 0.0000 c 0.2483 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3494 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. F t 0.5977 0.0000 0.0000 0.0000 0.0000 0.0000 3.3925 c 0.2483 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3494 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8380 2.1422 1.6958 2. Cl 0.7237 0.5744 0.1493 3. F 0.5977 0.2483 0.3494 4. F 0.5977 0.2483 0.3494 5. Cl 0.7233 0.5745 0.1489 6. F 0.5977 0.2483 0.3494 7. F 0.5977 0.2483 0.3494 $NRTSTR STR ! Wgt = 8.69% 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 = 8.69% 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 = 8.69% 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 = 8.69% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.90% 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 = 4.15% 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 = 4.15% 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 2006600 words (15.31 MB) Maximum scratch memory used by G09NBO was 77763 words (0.59 MB) Read Unf file /scratch/webmo-13362/402328/Gau-30190.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl2F4 (trans) NAtoms= 7 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 86 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= -1717.78663092 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl2F4S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\SCl2F4 (trans)\\0,1\S\Cl,1,2.109405\F,1,1.620071,2,90.\F,1,1.620071 ,2,90.,3,-90.,0\Cl,1,2.109405,3,90.,2,180.,0\F,1,1.620071,2,90.,3,90., 0\F,1,1.620071,2,90.,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1G\HF =-1717.7866309\RMSD=9.965e-10\Dipole=0.,0.,0.\Quadrupole=-0.8101189,-0 .8101189,1.6202379,0.,0.,0.\PG=D04H [O(S1),C4(Cl1.Cl1),2C2'(F1.F1)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:07:36 2019.