Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402329/Gau-30309.inp" -scrdir="/scratch/webmo-13362/402329/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30310. 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 (cis) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 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 2.12927 B2 1.61849 B3 2.12927 B4 1.61214 B5 1.61214 B6 1.61849 A1 90.55574 A2 93.09756 A3 89.42147 A4 89.17174 A5 90.55574 D1 -90.58665 D2 -177.73071 D3 89.41335 D4 178.82669 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 2.129274 3 9 0 1.618419 0.000000 -0.015698 4 17 0 -0.021769 2.126052 -0.115058 5 9 0 0.000654 -0.063831 -1.610874 6 9 0 0.016505 -1.611886 0.023304 7 9 0 -1.618080 -0.033140 -0.015698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.129274 0.000000 3 F 1.618495 2.687040 0.000000 4 Cl 2.129274 3.091536 2.687040 0.000000 5 F 1.612139 3.740693 2.272845 2.652085 0.000000 6 F 1.612139 2.652085 2.272845 3.740693 2.251058 7 F 1.618495 2.687040 3.236668 2.687040 2.272845 6 7 6 F 0.000000 7 F 2.272845 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 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 0.332587 2 17 0 0.000000 -1.545768 -1.131793 3 9 0 -1.618334 0.000000 0.355413 4 17 0 0.000000 1.545768 -1.131793 5 9 0 0.000000 1.125529 1.486786 6 9 0 0.000000 -1.125529 1.486786 7 9 0 1.618334 0.000000 0.355413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7958298 1.6056122 1.2725197 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 0.2518010000D+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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.9542584816 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= 117 RedAO= T EigKep= 2.44D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 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) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78847598 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58646-101.58646 -89.29133 -24.76438 -24.76438 Alpha occ. eigenvalues -- -24.76432 -24.76432 -9.50529 -9.50526 -8.29824 Alpha occ. eigenvalues -- -7.27063 -7.27061 -7.25825 -7.25824 -7.25824 Alpha occ. eigenvalues -- -7.25823 -6.26484 -6.26324 -6.26295 -1.34835 Alpha occ. eigenvalues -- -1.26612 -1.24639 -1.23478 -0.92730 -0.86197 Alpha occ. eigenvalues -- -0.78555 -0.64599 -0.62862 -0.62390 -0.52692 Alpha occ. eigenvalues -- -0.52449 -0.51195 -0.49322 -0.47921 -0.45101 Alpha occ. eigenvalues -- -0.44416 -0.44358 -0.43905 -0.40470 -0.37477 Alpha occ. eigenvalues -- -0.35931 -0.35022 -0.33832 Alpha virt. eigenvalues -- -0.18049 -0.02954 0.01599 0.05569 0.27508 Alpha virt. eigenvalues -- 0.31261 0.31344 0.32007 0.36929 0.42816 Alpha virt. eigenvalues -- 0.43668 0.43764 0.43948 0.46109 0.48975 Alpha virt. eigenvalues -- 0.49727 0.50777 0.55616 0.62860 0.68112 Alpha virt. eigenvalues -- 0.78091 0.82521 0.83054 0.83132 0.83489 Alpha virt. eigenvalues -- 0.84209 0.87734 0.88191 0.88317 1.07586 Alpha virt. eigenvalues -- 1.10367 1.10478 1.11678 1.12333 1.14684 Alpha virt. eigenvalues -- 1.17183 1.20341 1.25442 1.27437 1.33185 Alpha virt. eigenvalues -- 1.42465 1.43484 1.46036 1.63389 1.71738 Alpha virt. eigenvalues -- 1.71875 1.73003 1.75840 1.79429 1.80063 Alpha virt. eigenvalues -- 1.80356 1.80615 1.92392 1.93286 1.96246 Alpha virt. eigenvalues -- 1.97176 1.97607 1.99948 2.00076 2.00301 Alpha virt. eigenvalues -- 2.09828 2.13879 2.22262 2.46144 2.53912 Alpha virt. eigenvalues -- 2.70744 2.87772 4.00913 4.05371 4.18159 Alpha virt. eigenvalues -- 4.23676 4.66148 5.02841 5.56246 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -101.58646-101.58646 -89.29133 -24.76438 -24.76438 1 1 S 1S 0.00000 0.00000 0.99613 0.00000 0.00000 2 2S 0.00000 -0.00003 0.01487 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00001 0.00004 -0.00001 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1.19257 91 2PY 1.05467 92 2PZ 1.04047 93 3S 0.95374 94 3PX 0.73872 95 3PY 0.64487 96 3PZ 0.63938 97 4XX 0.00861 98 4YY 0.02279 99 4ZZ 0.02521 100 4XY 0.00208 101 4XZ 0.00220 102 4YZ 0.00705 103 7 F 1S 1.99312 104 2S 0.95798 105 2PX 0.90457 106 2PY 1.19067 107 2PZ 1.19005 108 3S 0.96812 109 3PX 0.54501 110 3PY 0.73935 111 3PZ 0.74087 112 4XX 0.04045 113 4YY 0.00671 114 4ZZ 0.00681 115 4XY 0.00395 116 4XZ 0.00395 117 4YZ 0.00081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.590335 0.219896 0.150301 0.219896 0.202163 0.202163 2 Cl 0.219896 17.001281 -0.027400 -0.081348 0.000761 -0.033638 3 F 0.150301 -0.027400 9.247059 -0.027400 -0.025430 -0.025430 4 Cl 0.219896 -0.081348 -0.027400 17.001281 -0.033638 0.000761 5 F 0.202163 0.000761 -0.025430 -0.033638 9.201841 -0.032363 6 F 0.202163 -0.033638 -0.025430 0.000761 -0.032363 9.201841 7 F 0.150301 -0.027400 0.000713 -0.027400 -0.025430 -0.025430 7 1 S 0.150301 2 Cl -0.027400 3 F 0.000713 4 Cl -0.027400 5 F -0.025430 6 F -0.025430 7 F 9.247059 Mulliken charges: 1 1 S 1.264945 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.264945 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 Electronic spatial extent (au): = 980.0452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3947 YY= -56.9574 ZZ= -56.9420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9633 YY= 0.4740 ZZ= 0.4894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.8822 XYY= 0.0000 XXY= 0.0000 XXZ= 7.1442 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.7417 YYYY= -466.4980 ZZZZ= -373.8379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0683 XXZZ= -96.9849 YYZZ= -129.7084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.059542584816D+02 E-N=-5.493299745197D+03 KE= 1.710947978787D+03 Symmetry A1 KE= 9.182097317100D+02 Symmetry A2 KE= 5.882612208886D+01 Symmetry B1 KE= 1.814485866584D+02 Symmetry B2 KE= 5.524635383296D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.586464 136.906728 2 (A1)--O -101.586464 136.906799 3 (A1)--O -89.291331 120.983371 4 (A1)--O -24.764379 37.082378 5 (B1)--O -24.764378 37.076779 6 (A1)--O -24.764322 37.077942 7 (B2)--O -24.764321 37.079967 8 (B2)--O -9.505287 21.544990 9 (A1)--O -9.505264 21.545356 10 (A1)--O -8.298237 18.543543 11 (A1)--O -7.270634 20.530533 12 (B2)--O -7.270609 20.533275 13 (A2)--O -7.258247 20.552562 14 (B2)--O -7.258242 20.551524 15 (B1)--O -7.258239 20.553889 16 (A1)--O -7.258234 20.553782 17 (B1)--O -6.264842 17.524894 18 (B2)--O -6.263238 17.532611 19 (A1)--O -6.262955 17.527165 20 (A1)--O -1.348353 3.205036 21 (B1)--O -1.266117 3.706367 22 (B2)--O -1.246388 3.851477 23 (A1)--O -1.234777 3.937908 24 (A1)--O -0.927298 3.045247 25 (B2)--O -0.861971 3.127623 26 (A1)--O -0.785549 3.576951 27 (B1)--O -0.645989 3.071147 28 (B2)--O -0.628623 2.975603 29 (A1)--O -0.623898 2.894252 30 (A2)--O -0.526916 2.806110 31 (B1)--O -0.524492 2.840748 32 (A1)--O -0.511947 2.978353 33 (A1)--O -0.493217 3.064071 34 (B2)--O -0.479211 3.148549 35 (B2)--O -0.451011 3.361288 36 (B1)--O -0.444156 3.365692 37 (A1)--O -0.443577 3.229558 38 (A2)--O -0.439054 3.468268 39 (B2)--O -0.404702 2.989396 40 (A1)--O -0.374773 2.422621 41 (B1)--O -0.359312 2.584777 42 (A2)--O -0.350221 2.586122 43 (B2)--O -0.338321 2.628738 44 (A1)--V -0.180491 3.848455 45 (B2)--V -0.029538 3.837122 46 (A1)--V 0.015986 4.533719 47 (B1)--V 0.055693 4.340730 48 (A1)--V 0.275079 1.866617 49 (A1)--V 0.312609 2.422353 50 (B1)--V 0.313437 2.363215 51 (B2)--V 0.320074 2.360646 52 (A1)--V 0.369290 2.508130 53 (B1)--V 0.428163 2.631462 54 (A2)--V 0.436679 3.039812 55 (A1)--V 0.437641 2.687221 56 (B2)--V 0.439480 2.420264 57 (B2)--V 0.461089 2.433138 58 (A1)--V 0.489747 2.419446 59 (B1)--V 0.497270 2.811666 60 (A2)--V 0.507774 2.486914 61 (B2)--V 0.556161 2.406415 62 (A1)--V 0.628600 2.885013 63 (B2)--V 0.681117 3.414235 64 (A1)--V 0.780906 2.996367 65 (A2)--V 0.825206 2.672711 66 (B1)--V 0.830540 2.626423 67 (A2)--V 0.831319 2.627450 68 (B2)--V 0.834887 2.714527 69 (A1)--V 0.842092 2.842162 70 (A1)--V 0.877343 2.787398 71 (B2)--V 0.881908 2.850020 72 (B1)--V 0.883166 2.797697 73 (A1)--V 1.075856 3.732223 74 (B1)--V 1.103668 4.090129 75 (A2)--V 1.104783 4.226231 76 (B2)--V 1.116776 4.041568 77 (A1)--V 1.123332 4.157373 78 (A1)--V 1.146841 4.346409 79 (B2)--V 1.171828 3.267609 80 (A1)--V 1.203411 3.451343 81 (B1)--V 1.254417 4.232729 82 (B2)--V 1.274369 4.442251 83 (A2)--V 1.331849 4.430505 84 (B1)--V 1.424650 4.059099 85 (A1)--V 1.434843 4.094506 86 (B2)--V 1.460361 4.086504 87 (A1)--V 1.633894 3.167214 88 (B2)--V 1.717377 2.830179 89 (B1)--V 1.718754 2.750304 90 (A2)--V 1.730034 2.840163 91 (A1)--V 1.758401 3.148166 92 (A1)--V 1.794291 2.963103 93 (B2)--V 1.800629 3.086387 94 (A2)--V 1.803562 2.846293 95 (B1)--V 1.806149 2.844101 96 (B2)--V 1.923918 3.397245 97 (A1)--V 1.932858 3.332714 98 (B2)--V 1.962460 3.401783 99 (A2)--V 1.971759 3.302318 100 (B1)--V 1.976069 3.690595 101 (A1)--V 1.999483 3.702117 102 (B1)--V 2.000758 3.427955 103 (A2)--V 2.003007 3.406013 104 (B1)--V 2.098284 3.839409 105 (B2)--V 2.138788 4.075355 106 (A1)--V 2.222617 4.268453 107 (B1)--V 2.461437 5.987690 108 (A1)--V 2.539115 6.470814 109 (B2)--V 2.707443 5.870372 110 (A1)--V 2.877719 6.009513 111 (A1)--V 4.009130 11.756350 112 (A1)--V 4.053706 11.837450 113 (A1)--V 4.181588 14.614402 114 (B2)--V 4.236757 14.831972 115 (B2)--V 4.661477 13.064934 116 (B1)--V 5.028406 14.219994 117 (A1)--V 5.562460 15.718964 Total kinetic energy from orbitals= 1.710947978787D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402329/Gau-30310.EIn" output file "/scratch/webmo-13362/402329/Gau-30310.EOu" message file "/scratch/webmo-13362/402329/Gau-30310.EMs" fchk file "/scratch/webmo-13362/402329/Gau-30310.EFC" mat. el file "/scratch/webmo-13362/402329/Gau-30310.EUF" Writing Wrt12E file "/scratch/webmo-13362/402329/Gau-30310.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 (cis) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.67658 2 S 1 s Cor( 2s) 1.99998 -8.91258 3 S 1 s Val( 3s) 1.27649 -0.68486 4 S 1 s Ryd( 4s) 0.00543 0.83961 5 S 1 s Ryd( 5s) 0.00001 3.99090 6 S 1 px Cor( 2p) 1.99999 -6.26474 7 S 1 px Val( 3p) 0.65312 -0.24206 8 S 1 px Ryd( 4p) 0.01923 0.41044 9 S 1 py Cor( 2p) 1.99999 -6.26314 10 S 1 py Val( 3p) 0.86172 -0.32133 11 S 1 py Ryd( 4p) 0.01387 0.46099 12 S 1 pz Cor( 2p) 1.99998 -6.26289 13 S 1 pz Val( 3p) 0.84879 -0.31213 14 S 1 pz Ryd( 4p) 0.01558 0.44153 15 S 1 dxy Ryd( 3d) 0.02211 0.64417 16 S 1 dxz Ryd( 3d) 0.02190 0.65363 17 S 1 dyz Ryd( 3d) 0.04725 0.86019 18 S 1 dx2y2 Ryd( 3d) 0.03554 0.88028 19 S 1 dz2 Ryd( 3d) 0.02486 0.71897 20 Cl 2 s Cor( 1s) 2.00000 -101.48594 21 Cl 2 s Cor( 2s) 1.99999 -9.60552 22 Cl 2 s Val( 3s) 1.93486 -0.80503 23 Cl 2 s Ryd( 4s) 0.00120 0.71967 24 Cl 2 s Ryd( 5s) 0.00002 4.19463 25 Cl 2 px Cor( 2p) 2.00000 -7.25822 26 Cl 2 px Val( 3p) 1.97178 -0.35823 27 Cl 2 px Ryd( 4p) 0.00057 0.48501 28 Cl 2 py Cor( 2p) 1.99999 -7.26487 29 Cl 2 py Val( 3p) 1.59199 -0.35298 30 Cl 2 py Ryd( 4p) 0.00123 0.50008 31 Cl 2 pz Cor( 2p) 1.99999 -7.26395 32 Cl 2 pz Val( 3p) 1.63173 -0.35228 33 Cl 2 pz Ryd( 4p) 0.00098 0.52032 34 Cl 2 dxy Ryd( 3d) 0.00079 0.86928 35 Cl 2 dxz Ryd( 3d) 0.00068 0.86821 36 Cl 2 dyz Ryd( 3d) 0.00486 0.98964 37 Cl 2 dx2y2 Ryd( 3d) 0.00178 0.88158 38 Cl 2 dz2 Ryd( 3d) 0.00133 0.90288 39 F 3 s Cor( 1s) 2.00000 -24.76435 40 F 3 s Val( 2s) 1.91509 -1.14216 41 F 3 s Ryd( 3s) 0.00192 2.05508 42 F 3 s Ryd( 4s) 0.00020 3.79937 43 F 3 px Val( 2p) 1.62245 -0.48943 44 F 3 px Ryd( 3p) 0.00036 1.97060 45 F 3 py Val( 2p) 1.95923 -0.46648 46 F 3 py Ryd( 3p) 0.00040 1.35134 47 F 3 pz Val( 2p) 1.95937 -0.46647 48 F 3 pz Ryd( 3p) 0.00041 1.32593 49 F 3 dxy Ryd( 3d) 0.00245 1.85259 50 F 3 dxz Ryd( 3d) 0.00244 1.84996 51 F 3 dyz Ryd( 3d) 0.00008 1.82056 52 F 3 dx2y2 Ryd( 3d) 0.00279 2.13963 53 F 3 dz2 Ryd( 3d) 0.00097 1.89648 54 Cl 4 s Cor( 1s) 2.00000 -101.48594 55 Cl 4 s Cor( 2s) 1.99999 -9.60552 56 Cl 4 s Val( 3s) 1.93486 -0.80503 57 Cl 4 s Ryd( 4s) 0.00120 0.71967 58 Cl 4 s Ryd( 5s) 0.00002 4.19463 59 Cl 4 px Cor( 2p) 2.00000 -7.25822 60 Cl 4 px Val( 3p) 1.97178 -0.35823 61 Cl 4 px Ryd( 4p) 0.00057 0.48501 62 Cl 4 py Cor( 2p) 1.99999 -7.26487 63 Cl 4 py Val( 3p) 1.59199 -0.35298 64 Cl 4 py Ryd( 4p) 0.00123 0.50008 65 Cl 4 pz Cor( 2p) 1.99999 -7.26395 66 Cl 4 pz Val( 3p) 1.63173 -0.35228 67 Cl 4 pz Ryd( 4p) 0.00098 0.52032 68 Cl 4 dxy Ryd( 3d) 0.00079 0.86928 69 Cl 4 dxz Ryd( 3d) 0.00068 0.86821 70 Cl 4 dyz Ryd( 3d) 0.00486 0.98964 71 Cl 4 dx2y2 Ryd( 3d) 0.00178 0.88158 72 Cl 4 dz2 Ryd( 3d) 0.00133 0.90288 73 F 5 s Cor( 1s) 2.00000 -24.76428 74 F 5 s Val( 2s) 1.91304 -1.14101 75 F 5 s Ryd( 3s) 0.00229 2.10562 76 F 5 s Ryd( 4s) 0.00025 3.59167 77 F 5 px Val( 2p) 1.95779 -0.46517 78 F 5 px Ryd( 3p) 0.00053 1.35119 79 F 5 py Val( 2p) 1.79674 -0.47710 80 F 5 py Ryd( 3p) 0.00029 1.71667 81 F 5 pz Val( 2p) 1.78448 -0.47863 82 F 5 pz Ryd( 3p) 0.00051 1.71213 83 F 5 dxy Ryd( 3d) 0.00125 1.81591 84 F 5 dxz Ryd( 3d) 0.00135 1.81592 85 F 5 dyz Ryd( 3d) 0.00299 2.14898 86 F 5 dx2y2 Ryd( 3d) 0.00137 1.91100 87 F 5 dz2 Ryd( 3d) 0.00228 1.87846 88 F 6 s Cor( 1s) 2.00000 -24.76428 89 F 6 s Val( 2s) 1.91304 -1.14101 90 F 6 s Ryd( 3s) 0.00229 2.10562 91 F 6 s Ryd( 4s) 0.00025 3.59167 92 F 6 px Val( 2p) 1.95779 -0.46517 93 F 6 px Ryd( 3p) 0.00053 1.35119 94 F 6 py Val( 2p) 1.79674 -0.47710 95 F 6 py Ryd( 3p) 0.00029 1.71667 96 F 6 pz Val( 2p) 1.78448 -0.47863 97 F 6 pz Ryd( 3p) 0.00051 1.71213 98 F 6 dxy Ryd( 3d) 0.00125 1.81591 99 F 6 dxz Ryd( 3d) 0.00135 1.81592 100 F 6 dyz Ryd( 3d) 0.00299 2.14898 101 F 6 dx2y2 Ryd( 3d) 0.00137 1.91100 102 F 6 dz2 Ryd( 3d) 0.00228 1.87846 103 F 7 s Cor( 1s) 2.00000 -24.76435 104 F 7 s Val( 2s) 1.91509 -1.14216 105 F 7 s Ryd( 3s) 0.00192 2.05508 106 F 7 s Ryd( 4s) 0.00020 3.79937 107 F 7 px Val( 2p) 1.62245 -0.48943 108 F 7 px Ryd( 3p) 0.00036 1.97060 109 F 7 py Val( 2p) 1.95923 -0.46648 110 F 7 py Ryd( 3p) 0.00040 1.35134 111 F 7 pz Val( 2p) 1.95937 -0.46647 112 F 7 pz Ryd( 3p) 0.00041 1.32593 113 F 7 dxy Ryd( 3d) 0.00245 1.85259 114 F 7 dxz Ryd( 3d) 0.00244 1.84996 115 F 7 dyz Ryd( 3d) 0.00008 1.82056 116 F 7 dx2y2 Ryd( 3d) 0.00279 2.13963 117 F 7 dz2 Ryd( 3d) 0.00097 1.89648 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.15417 9.99994 3.64012 0.20578 13.84583 Cl 2 -0.14378 9.99998 7.13036 0.01344 17.14378 F 3 -0.46814 2.00000 7.45613 0.01201 9.46814 Cl 4 -0.14378 9.99998 7.13036 0.01344 17.14378 F 5 -0.46516 2.00000 7.45206 0.01311 9.46516 F 6 -0.46516 2.00000 7.45206 0.01311 9.46516 F 7 -0.46814 2.00000 7.45613 0.01201 9.46814 ==================================================================== * Total * 0.00000 37.99989 47.71721 0.28289 86.00000 Natural Population --------------------------------------------------------- Core 37.99989 ( 99.9997% of 38) Valence 47.71721 ( 99.4109% of 48) Natural Minimal Basis 85.71711 ( 99.6711% of 86) Natural Rydberg Basis 0.28289 ( 0.3289% of 86) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.28)3p( 2.36)4s( 0.01)3d( 0.15)4p( 0.05) Cl 2 [core]3s( 1.93)3p( 5.20)3d( 0.01) F 3 [core]2s( 1.92)2p( 5.54)3d( 0.01) Cl 4 [core]3s( 1.93)3p( 5.20)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.54)3d( 0.01) F 6 [core]2s( 1.91)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 83.22346 2.77654 19 3 0 21 3 6 2 2 1.89 83.56825 2.43175 19 4 0 20 2 6 3 2 1.84 84.20877 1.79123 19 5 0 19 1 6 4 2 1.71 84.20877 1.79123 19 5 0 19 1 6 5 2 1.65 84.20877 1.79123 19 5 0 19 1 6 6 2 1.64 84.20877 1.79123 19 5 0 19 1 6 7 2 1.55 83.63341 2.36659 19 2 0 22 0 4 8 2 1.48 83.63341 2.36659 19 2 0 22 0 4 9 2 1.84 84.20877 1.79123 19 5 0 19 1 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 37.99989 (100.000% of 38) Valence Lewis 46.20888 ( 96.268% of 48) ================== ============================= Total Lewis 84.20877 ( 97.917% of 86) ----------------------------------------------------- Valence non-Lewis 1.53405 ( 1.784% of 86) Rydberg non-Lewis 0.25718 ( 0.299% of 86) ================== ============================= Total non-Lewis 1.79123 ( 2.083% 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. (1.99998) 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. (1.99999) 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. (1.99998) 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. (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)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 13. (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 14. (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 15. (1.99999) 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 16. (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 17. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.98779) LP ( 1)Cl 2 s( 92.30%)p 0.08( 7.70%)d 0.00( 0.00%) 0.0000 0.0000 0.9607 0.0019 0.0005 0.0000 0.0000 0.0000 0.0000 -0.1141 0.0034 0.0000 -0.2528 0.0021 0.0000 0.0000 0.0001 -0.0013 -0.0016 21. (1.97666) LP ( 2)Cl 2 s( 1.03%)p95.98( 98.93%)d 0.04( 0.04%) 0.0000 0.0000 0.1015 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7035 -0.0073 0.0000 0.7031 0.0060 0.0000 0.0000 0.0022 0.0096 0.0168 22. (1.97263) 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 0.9998 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0131 0.0000 0.0000 0.0000 23. (1.20226) LP ( 4)Cl 2 s( 6.64%)p13.97( 92.84%)d 0.08( 0.51%) 0.0000 0.0000 0.2575 -0.0115 -0.0030 0.0000 0.0000 0.0000 0.0000 0.6992 -0.0142 0.0000 0.6625 -0.0220 0.0000 0.0000 0.0619 -0.0333 0.0137 24. (1.98196) LP ( 1) F 3 s( 83.55%)p 0.20( 16.44%)d 0.00( 0.00%) 0.0000 0.9141 -0.0034 0.0000 -0.3959 0.0049 0.0000 0.0000 -0.0876 -0.0002 0.0000 -0.0029 0.0000 -0.0046 0.0027 25. (1.96160) LP ( 2) F 3 s( 0.74%)p99.99( 99.15%)d 0.16( 0.12%) 0.0000 0.0859 0.0011 0.0004 -0.0222 0.0003 0.0000 0.0000 0.9955 0.0006 0.0000 0.0342 0.0000 0.0003 -0.0014 26. (1.96155) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0007 0.0000 0.0000 0.0344 0.0000 -0.0012 0.0000 0.0000 27. (1.98779) LP ( 1)Cl 4 s( 92.30%)p 0.08( 7.70%)d 0.00( 0.00%) 0.0000 0.0000 0.9607 0.0019 0.0005 0.0000 0.0000 0.0000 0.0000 0.1141 -0.0034 0.0000 -0.2528 0.0021 0.0000 0.0000 -0.0001 -0.0013 -0.0016 28. (1.97666) LP ( 2)Cl 4 s( 1.03%)p95.98( 98.93%)d 0.04( 0.04%) 0.0000 0.0000 0.1015 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.7035 0.0073 0.0000 0.7031 0.0060 0.0000 0.0000 -0.0022 0.0096 0.0168 29. (1.97263) LP ( 3)Cl 4 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 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0131 0.0000 0.0000 0.0000 30. (1.98610) LP ( 1) F 5 s( 82.93%)p 0.21( 17.07%)d 0.00( 0.00%) 0.0000 0.9106 -0.0023 -0.0007 0.0000 0.0000 0.3334 -0.0026 0.2440 -0.0028 0.0000 0.0000 -0.0054 0.0037 0.0004 31. (1.96414) LP ( 2) F 5 s( 0.41%)p99.99( 99.47%)d 0.30( 0.12%) 0.0000 0.0637 0.0005 0.0002 0.0000 0.0000 -0.6964 -0.0012 0.7140 0.0010 0.0000 0.0000 0.0014 -0.0171 -0.0306 32. (1.96016) LP ( 3) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0252 0.0000 0.0000 0.0000 33. (1.98610) LP ( 1) F 6 s( 82.93%)p 0.21( 17.07%)d 0.00( 0.00%) 0.0000 0.9106 -0.0023 -0.0007 0.0000 0.0000 -0.3334 0.0026 0.2440 -0.0028 0.0000 0.0000 0.0054 0.0037 0.0004 34. (1.96414) LP ( 2) F 6 s( 0.41%)p99.99( 99.47%)d 0.30( 0.12%) 0.0000 0.0637 0.0005 0.0002 0.0000 0.0000 0.6964 0.0012 0.7140 0.0010 0.0000 0.0000 -0.0014 -0.0171 -0.0306 35. (1.96016) 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 0.9994 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0252 0.0000 0.0000 0.0000 36. (1.98196) LP ( 1) F 7 s( 83.55%)p 0.20( 16.44%)d 0.00( 0.00%) 0.0000 0.9141 -0.0034 0.0000 0.3959 -0.0049 0.0000 0.0000 -0.0876 -0.0002 0.0000 0.0029 0.0000 -0.0046 0.0027 37. (1.96160) LP ( 2) F 7 s( 0.74%)p99.99( 99.15%)d 0.16( 0.12%) 0.0000 0.0859 0.0011 0.0004 0.0222 -0.0003 0.0000 0.0000 0.9955 0.0006 0.0000 -0.0342 0.0000 0.0003 -0.0014 38. (1.96155) LP ( 3) F 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0007 0.0000 0.0000 -0.0344 0.0000 -0.0012 0.0000 0.0000 39. (1.90018) BD ( 1) S 1- F 3 ( 21.20%) 0.4604* S 1 s( 22.18%)p 2.34( 51.94%)d 1.17( 25.87%) 0.0000 0.0000 0.4694 -0.0390 0.0009 0.0000 -0.7060 -0.0399 0.0000 -0.1184 0.0111 0.0000 -0.0716 -0.0133 0.0000 0.0020 0.1863 0.4098 -0.2368 ( 78.80%) 0.8877* F 3 s( 15.69%)p 5.36( 84.08%)d 0.02( 0.24%) 0.0000 0.3961 -0.0009 0.0001 0.9168 -0.0034 0.0000 0.0000 -0.0137 -0.0013 0.0000 -0.0022 0.0000 0.0420 -0.0242 40. (1.84251) BD ( 1) S 1-Cl 4 ( 41.50%) 0.6442* S 1 s( 25.90%)p 2.01( 51.97%)d 0.85( 22.13%) 0.0000 0.0000 0.5052 0.0613 -0.0009 0.0000 0.0000 0.0000 0.0000 0.3917 -0.0099 0.0000 -0.6051 0.0091 0.0000 0.0000 -0.2773 -0.3287 0.1906 ( 58.50%) 0.7648*Cl 4 s( 6.67%)p13.91( 92.74%)d 0.09( 0.59%) 0.0000 0.0000 0.2573 -0.0217 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.6987 0.0231 0.0000 0.6619 -0.0257 0.0000 0.0000 -0.0662 -0.0362 0.0143 41. (1.96339) BD ( 1) S 1- F 5 ( 25.77%) 0.5077* S 1 s( 9.24%)p 9.46( 87.34%)d 0.37( 3.42%) 0.0000 0.0000 0.3023 -0.0315 0.0002 0.0000 0.0000 0.0000 0.0000 0.6557 0.0327 0.0000 0.6643 0.0342 0.0000 0.0000 0.1562 -0.0868 0.0479 ( 74.23%) 0.8616* F 5 s( 16.65%)p 4.99( 83.11%)d 0.01( 0.25%) 0.0000 0.4080 -0.0030 0.0008 0.0000 0.0000 -0.6342 0.0025 -0.6549 0.0008 0.0000 0.0000 0.0429 -0.0209 0.0144 42. (1.89515) BD ( 1) S 1- F 6 ( 21.48%) 0.4635* S 1 s( 20.77%)p 2.52( 52.31%)d 1.30( 26.92%) 0.0000 0.0000 0.4556 0.0087 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0430 0.0000 0.3965 0.0436 0.0000 0.0000 -0.3062 -0.3635 0.2081 ( 78.52%) 0.8861* F 6 s( 16.65%)p 4.99( 83.11%)d 0.01( 0.25%) 0.0000 0.4080 -0.0030 0.0008 0.0000 0.0000 0.6342 -0.0025 -0.6549 0.0008 0.0000 0.0000 -0.0429 -0.0209 0.0144 43. (1.90018) BD ( 1) S 1- F 7 ( 21.20%) 0.4604* S 1 s( 22.18%)p 2.34( 51.94%)d 1.17( 25.87%) 0.0000 0.0000 0.4694 -0.0390 0.0009 0.0000 0.7060 0.0399 0.0000 -0.1184 0.0111 0.0000 -0.0716 -0.0133 0.0000 -0.0020 0.1863 0.4098 -0.2368 ( 78.80%) 0.8877* F 7 s( 15.69%)p 5.36( 84.08%)d 0.02( 0.24%) 0.0000 0.3961 -0.0009 0.0001 -0.9168 0.0034 0.0000 0.0000 -0.0137 -0.0013 0.0000 0.0022 0.0000 0.0420 -0.0242 ---------------- non-Lewis ---------------------------------------------------- 44. (0.29200) BD*( 1) S 1- F 3 ( 78.80%) 0.8877* S 1 s( 22.18%)p 2.34( 51.94%)d 1.17( 25.87%) 0.0000 0.0000 0.4694 -0.0390 0.0009 0.0000 -0.7060 -0.0399 0.0000 -0.1184 0.0111 0.0000 -0.0716 -0.0133 0.0000 0.0020 0.1863 0.4098 -0.2368 ( 21.20%) -0.4604* F 3 s( 15.69%)p 5.36( 84.08%)d 0.02( 0.24%) 0.0000 0.3961 -0.0009 0.0001 0.9168 -0.0034 0.0000 0.0000 -0.0137 -0.0013 0.0000 -0.0022 0.0000 0.0420 -0.0242 45. (0.29918) BD*( 1) S 1-Cl 4 ( 58.50%) 0.7648* S 1 s( 25.90%)p 2.01( 51.97%)d 0.85( 22.13%) 0.0000 0.0000 0.5052 0.0613 -0.0009 0.0000 0.0000 0.0000 0.0000 0.3917 -0.0099 0.0000 -0.6051 0.0091 0.0000 0.0000 -0.2773 -0.3287 0.1906 ( 41.50%) -0.6442*Cl 4 s( 6.67%)p13.91( 92.74%)d 0.09( 0.59%) 0.0000 0.0000 0.2573 -0.0217 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.6987 0.0231 0.0000 0.6619 -0.0257 0.0000 0.0000 -0.0662 -0.0362 0.0143 46. (0.36078) BD*( 1) S 1- F 5 ( 74.23%) 0.8616* S 1 s( 9.24%)p 9.46( 87.34%)d 0.37( 3.42%) 0.0000 0.0000 0.3023 -0.0315 0.0002 0.0000 0.0000 0.0000 0.0000 0.6557 0.0327 0.0000 0.6643 0.0342 0.0000 0.0000 0.1562 -0.0868 0.0479 ( 25.77%) -0.5077* F 5 s( 16.65%)p 4.99( 83.11%)d 0.01( 0.25%) 0.0000 0.4080 -0.0030 0.0008 0.0000 0.0000 -0.6342 0.0025 -0.6549 0.0008 0.0000 0.0000 0.0429 -0.0209 0.0144 47. (0.29008) BD*( 1) S 1- F 6 ( 78.52%) 0.8861* S 1 s( 20.77%)p 2.52( 52.31%)d 1.30( 26.92%) 0.0000 0.0000 0.4556 0.0087 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0430 0.0000 0.3965 0.0436 0.0000 0.0000 -0.3062 -0.3635 0.2081 ( 21.48%) -0.4635* F 6 s( 16.65%)p 4.99( 83.11%)d 0.01( 0.25%) 0.0000 0.4080 -0.0030 0.0008 0.0000 0.0000 0.6342 -0.0025 -0.6549 0.0008 0.0000 0.0000 -0.0429 -0.0209 0.0144 48. (0.29200) BD*( 1) S 1- F 7 ( 78.80%) 0.8877* S 1 s( 22.18%)p 2.34( 51.94%)d 1.17( 25.87%) 0.0000 0.0000 0.4694 -0.0390 0.0009 0.0000 0.7060 0.0399 0.0000 -0.1184 0.0111 0.0000 -0.0716 -0.0133 0.0000 -0.0020 0.1863 0.4098 -0.2368 ( 21.20%) -0.4604* F 7 s( 15.69%)p 5.36( 84.08%)d 0.02( 0.24%) 0.0000 0.3961 -0.0009 0.0001 -0.9168 0.0034 0.0000 0.0000 -0.0137 -0.0013 0.0000 0.0022 0.0000 0.0420 -0.0242 49. (0.11442) RY ( 1) S 1 s( 0.55%)p11.37( 6.21%)d99.99( 93.25%) 0.0000 0.0000 0.0663 0.0326 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.1609 0.1087 0.0000 -0.1463 0.0544 0.0000 0.0000 0.8488 -0.4014 0.2257 50. (0.02211) RY ( 2) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 51. (0.02193) RY ( 3) S 1 s( 0.00%)p 1.00( 1.28%)d77.30( 98.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9936 0.0000 0.0000 0.0000 52. (0.02088) RY ( 4) S 1 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0563 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1130 0.0000 0.0000 0.0000 53. (0.01951) RY ( 5) S 1 s( 0.00%)p 1.00( 1.96%)d50.08( 98.04%) 0.0000 0.0000 0.0023 0.0031 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0027 -0.1399 0.0000 0.0000 -0.0002 -0.5001 -0.8546 54. (0.01737) RY ( 6) S 1 s( 10.42%)p 8.41( 87.62%)d 0.19( 1.96%) 0.0000 0.0000 0.0272 0.3217 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0574 0.0000 0.0445 -0.9332 0.0000 0.0000 0.0268 0.0374 0.1322 55. (0.01410) RY ( 7) S 1 s( 0.04%)p99.99( 98.46%)d38.82( 1.50%) 0.0000 0.0000 0.0046 0.0191 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0231 -0.9908 0.0000 -0.0043 -0.0493 0.0000 0.0000 0.1201 -0.0164 0.0179 56. (0.00144) RY ( 8) S 1 s( 88.73%)p 0.12( 10.24%)d 0.01( 1.03%) 0.0000 0.0000 0.0002 0.9419 0.0143 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0419 0.3172 0.0000 0.0000 0.0006 0.0589 -0.0828 57. (0.00001) RY ( 9) S 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 58. (0.00204) RY ( 1)Cl 2 s( 48.64%)p 0.78( 37.93%)d 0.28( 13.43%) 0.0000 0.0000 0.0071 0.6964 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0295 0.5685 0.0000 0.0258 0.2336 0.0000 0.0000 -0.1738 0.2888 0.1439 59. (0.00090) RY ( 2)Cl 2 s( 0.00%)p 1.00( 35.99%)d 1.78( 64.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.5996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5661 0.5654 0.0000 0.0000 0.0000 60. (0.00064) RY ( 3)Cl 2 s( 0.20%)p97.24( 19.80%)d99.99( 80.00%) 0.0000 0.0000 -0.0040 0.0416 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0027 -0.3992 0.0000 -0.0263 0.1948 0.0000 0.0000 0.1762 0.2099 0.8514 61. (0.00035) RY ( 4)Cl 2 s( 1.71%)p36.35( 62.28%)d21.01( 36.00%) 0.0000 0.0000 0.0094 0.1261 0.0339 0.0000 0.0000 0.0000 0.0000 0.0281 -0.4384 0.0000 0.0258 0.6551 0.0000 0.0000 -0.5315 -0.1905 -0.2032 62. (0.00027) RY ( 5)Cl 2 s( 0.00%)p 1.00( 63.45%)d 0.58( 36.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4907 -0.3532 0.0000 0.0000 0.0000 63. (0.00013) RY ( 6)Cl 2 s( 12.63%)p 1.31( 16.49%)d 5.61( 70.88%) 0.0000 0.0000 -0.0045 0.3542 0.0278 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.3810 0.0000 -0.0121 0.1398 0.0000 0.0000 0.6069 0.3761 -0.4461 64. (0.00007) RY ( 7)Cl 2 s( 36.76%)p 1.32( 48.39%)d 0.40( 14.85%) 65. (0.00004) RY ( 8)Cl 2 s( 4.23%)p 2.96( 12.50%)d19.70( 83.27%) 66. (0.00003) RY ( 9)Cl 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 67. (0.00000) RY (10)Cl 2 s( 95.86%)p 0.03( 3.13%)d 0.01( 1.02%) 68. (0.00230) RY ( 1) F 3 s( 82.92%)p 0.20( 16.19%)d 0.01( 0.89%) 0.0000 0.0028 0.9105 -0.0156 0.0044 0.3672 0.0000 0.0000 -0.0034 -0.1643 0.0000 0.0656 0.0000 -0.0627 0.0255 69. (0.00047) RY ( 2) F 3 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.9110 0.0000 0.0000 0.3161 0.0000 0.2646 0.0000 0.0000 70. (0.00045) RY ( 3) F 3 s( 13.29%)p 4.97( 66.02%)d 1.56( 20.69%) 0.0000 0.0044 0.1521 0.3312 0.0099 -0.1077 0.0000 0.0000 -0.0144 0.8052 0.0000 0.4016 0.0000 -0.1202 0.1766 71. (0.00022) RY ( 4) F 3 s( 66.15%)p 0.29( 18.85%)d 0.23( 15.00%) 0.0000 0.0054 0.0417 0.8122 0.0134 -0.2529 0.0000 0.0000 0.0068 -0.3526 0.0000 -0.1974 0.0000 -0.3042 0.1357 72. (0.00010) RY ( 5) F 3 s( 0.00%)p 1.00( 3.28%)d29.46( 96.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 -0.1786 0.0000 0.0000 0.8804 0.0000 -0.4382 0.0000 0.0000 73. (0.00006) RY ( 6) F 3 s( 2.17%)p 5.37( 11.67%)d39.64( 86.15%) 74. (0.00004) RY ( 7) F 3 s( 0.19%)p71.83( 13.48%)d99.99( 86.33%) 75. (0.00003) RY ( 8) F 3 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 76. (0.00002) RY ( 9) F 3 s( 9.89%)p 4.12( 40.72%)d 4.99( 49.39%) 77. (0.00001) RY (10) F 3 s( 25.41%)p 1.31( 33.40%)d 1.62( 41.19%) 78. (0.00230) RY ( 1)Cl 4 s( 48.62%)p 0.80( 38.88%)d 0.26( 12.51%) 0.0000 0.0000 0.0111 0.6963 -0.0353 0.0000 0.0000 0.0000 0.0000 -0.0400 -0.5750 0.0000 0.0368 0.2349 0.0000 0.0000 0.1891 0.2755 0.1157 79. (0.00090) RY ( 2)Cl 4 s( 0.00%)p 1.00( 35.99%)d 1.78( 64.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.5996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5661 0.5654 0.0000 0.0000 0.0000 80. (0.00065) RY ( 3)Cl 4 s( 0.42%)p41.82( 17.73%)d99.99( 81.85%) 0.0000 0.0000 -0.0046 0.0621 -0.0190 0.0000 0.0000 0.0000 0.0000 -0.0013 0.3736 0.0000 -0.0276 0.1923 0.0000 0.0000 -0.1815 0.2246 0.8574 81. (0.00035) RY ( 4)Cl 4 s( 1.48%)p42.71( 63.34%)d23.72( 35.18%) 0.0000 0.0000 0.0096 0.1164 0.0344 0.0000 0.0000 0.0000 0.0000 -0.0287 0.4527 0.0000 0.0259 0.6534 0.0000 0.0000 0.5281 -0.1935 -0.1882 82. (0.00027) RY ( 5)Cl 4 s( 0.00%)p 1.00( 63.45%)d 0.58( 36.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4907 -0.3532 0.0000 0.0000 0.0000 83. (0.00013) RY ( 6)Cl 4 s( 12.73%)p 1.29( 16.42%)d 5.56( 70.85%) 0.0000 0.0000 -0.0045 0.3558 0.0273 0.0000 0.0000 0.0000 0.0000 0.0114 0.3782 0.0000 -0.0121 0.1443 0.0000 0.0000 -0.6037 0.3771 -0.4493 84. (0.00007) RY ( 7)Cl 4 s( 36.68%)p 1.33( 48.64%)d 0.40( 14.68%) 85. (0.00004) RY ( 8)Cl 4 s( 4.20%)p 2.98( 12.50%)d19.83( 83.30%) 86. (0.00003) RY ( 9)Cl 4 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 87. (0.00000) RY (10)Cl 4 s( 95.86%)p 0.03( 3.12%)d 0.01( 1.02%) 88. (0.00265) RY ( 1) F 5 s( 88.28%)p 0.12( 10.82%)d 0.01( 0.90%) 0.0000 0.0030 0.9395 0.0147 0.0000 0.0000 -0.0019 -0.1626 -0.0056 -0.2859 0.0000 0.0000 -0.0193 0.0321 -0.0873 89. (0.00066) RY ( 2) F 5 s( 0.00%)p 1.00( 78.88%)d 0.27( 21.12%) 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8880 0.0000 0.0000 0.0000 0.0000 -0.3509 -0.2968 0.0000 0.0000 0.0000 90. (0.00055) RY ( 3) F 5 s( 14.20%)p 5.10( 72.43%)d 0.94( 13.37%) 0.0000 -0.0035 -0.1190 0.3575 0.0000 0.0000 -0.0029 0.4692 0.0143 -0.7099 0.0000 0.0000 0.1827 0.1855 0.2567 91. (0.00030) RY ( 4) F 5 s( 57.90%)p 0.43( 24.91%)d 0.30( 17.19%) 0.0000 -0.0053 -0.0865 0.7559 0.0000 0.0000 0.0161 -0.4989 0.0038 0.0022 0.0000 0.0000 0.2006 -0.3580 -0.0589 92. (0.00009) RY ( 5) F 5 s( 2.25%)p 2.72( 6.14%)d40.67( 91.61%) 93. (0.00006) RY ( 6) F 5 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 94. (0.00004) RY ( 7) F 5 s( 0.77%)p16.25( 12.47%)d99.99( 86.76%) 95. (0.00004) RY ( 8) F 5 s( 0.00%)p 1.00( 21.04%)d 3.75( 78.96%) 96. (0.00001) RY ( 9) F 5 s( 10.58%)p 0.24( 2.49%)d 8.22( 86.93%) 97. (0.00001) RY (10) F 5 s( 26.05%)p 2.73( 71.09%)d 0.11( 2.86%) 98. (0.00265) RY ( 1) F 6 s( 88.28%)p 0.12( 10.82%)d 0.01( 0.90%) 0.0000 0.0030 0.9395 0.0147 0.0000 0.0000 0.0019 0.1626 -0.0056 -0.2859 0.0000 0.0000 0.0193 0.0321 -0.0873 99. (0.00066) RY ( 2) F 6 s( 0.00%)p 1.00( 78.88%)d 0.27( 21.12%) 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8880 0.0000 0.0000 0.0000 0.0000 0.3509 -0.2968 0.0000 0.0000 0.0000 100. (0.00055) RY ( 3) F 6 s( 14.20%)p 5.10( 72.43%)d 0.94( 13.37%) 0.0000 -0.0035 -0.1190 0.3575 0.0000 0.0000 0.0029 -0.4692 0.0143 -0.7099 0.0000 0.0000 -0.1827 0.1855 0.2567 101. (0.00030) RY ( 4) F 6 s( 57.90%)p 0.43( 24.91%)d 0.30( 17.19%) 0.0000 -0.0053 -0.0865 0.7559 0.0000 0.0000 -0.0161 0.4989 0.0038 0.0022 0.0000 0.0000 -0.2006 -0.3580 -0.0589 102. (0.00009) RY ( 5) F 6 s( 2.25%)p 2.72( 6.14%)d40.67( 91.61%) 103. (0.00006) RY ( 6) F 6 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 104. (0.00004) RY ( 7) F 6 s( 0.77%)p16.25( 12.47%)d99.99( 86.76%) 105. (0.00004) RY ( 8) F 6 s( 0.00%)p 1.00( 21.04%)d 3.75( 78.96%) 106. (0.00001) RY ( 9) F 6 s( 10.58%)p 0.24( 2.49%)d 8.22( 86.93%) 107. (0.00001) RY (10) F 6 s( 26.05%)p 2.73( 71.09%)d 0.11( 2.86%) 108. (0.00230) RY ( 1) F 7 s( 82.92%)p 0.20( 16.19%)d 0.01( 0.89%) 0.0000 0.0028 0.9105 -0.0156 -0.0044 -0.3672 0.0000 0.0000 -0.0034 -0.1643 0.0000 -0.0656 0.0000 -0.0627 0.0255 109. (0.00047) RY ( 2) F 7 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.9110 0.0000 0.0000 -0.3161 0.0000 0.2646 0.0000 0.0000 110. (0.00045) RY ( 3) F 7 s( 13.29%)p 4.97( 66.02%)d 1.56( 20.69%) 0.0000 0.0044 0.1521 0.3312 -0.0099 0.1077 0.0000 0.0000 -0.0144 0.8052 0.0000 -0.4016 0.0000 -0.1202 0.1766 111. (0.00022) RY ( 4) F 7 s( 66.15%)p 0.29( 18.85%)d 0.23( 15.00%) 0.0000 0.0054 0.0417 0.8122 -0.0134 0.2529 0.0000 0.0000 0.0068 -0.3526 0.0000 0.1974 0.0000 -0.3042 0.1357 112. (0.00010) RY ( 5) F 7 s( 0.00%)p 1.00( 3.28%)d29.46( 96.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0307 0.1786 0.0000 0.0000 0.8804 0.0000 0.4382 0.0000 0.0000 113. (0.00006) RY ( 6) F 7 s( 2.17%)p 5.37( 11.67%)d39.64( 86.15%) 114. (0.00004) RY ( 7) F 7 s( 0.19%)p71.83( 13.48%)d99.99( 86.33%) 115. (0.00003) RY ( 8) F 7 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 116. (0.00002) RY ( 9) F 7 s( 9.89%)p 4.12( 40.72%)d 4.99( 49.39%) 117. (0.00001) RY (10) F 7 s( 25.41%)p 1.31( 33.40%)d 1.62( 41.19%) 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 -- -- 42.0 270.0 -- -- -- -- 22. LP ( 3)Cl 2 -- -- 88.2 177.9 -- -- -- -- 23. LP ( 4)Cl 2 -- -- 46.5 90.0 -- -- -- -- 25. LP ( 2) F 3 -- -- 0.7 180.0 -- -- -- -- 26. LP ( 3) F 3 -- -- 90.0 270.3 -- -- -- -- 28. LP ( 2)Cl 4 -- -- 42.0 90.0 -- -- -- -- 29. LP ( 3)Cl 4 -- -- 88.2 357.9 -- -- -- -- 31. LP ( 2) F 5 -- -- 44.8 270.0 -- -- -- -- 32. LP ( 3) F 5 -- -- 90.2 180.2 -- -- -- -- 34. LP ( 2) F 6 -- -- 44.8 90.0 -- -- -- -- 35. LP ( 3) F 6 -- -- 90.2 0.2 -- -- -- -- 37. LP ( 2) F 7 -- -- 0.7 0.0 -- -- -- -- 38. LP ( 3) F 7 -- -- 90.0 90.3 -- -- -- -- 39. BD ( 1) S 1- F 3 89.2 180.0 93.9 182.7 5.4 -- -- -- 40. BD ( 1) S 1-Cl 4 133.5 90.0 139.9 90.0 6.4 -- -- -- 41. BD ( 1) S 1- F 5 44.3 90.0 46.2 90.0 1.9 -- -- -- 42. BD ( 1) S 1- F 6 44.3 270.0 50.3 270.0 6.0 -- -- -- 43. BD ( 1) S 1- F 7 89.2 0.0 93.9 357.3 5.4 -- -- -- 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. F 5:- S 1-:Cl 2 56.4/43.6 3.5264 41 23 43 44 23 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 24. LP ( 1) F 3 48. BD*( 1) S 1- F 7 7.88 1.18 0.086 24. LP ( 1) F 3 52. RY ( 4) S 1 5.81 1.43 0.081 25. LP ( 2) F 3 45. BD*( 1) S 1-Cl 4 2.80 0.45 0.032 25. LP ( 2) F 3 46. BD*( 1) S 1- F 5 6.19 0.45 0.047 25. LP ( 2) F 3 47. BD*( 1) S 1- F 6 1.93 0.65 0.032 25. LP ( 2) F 3 51. RY ( 3) S 1 4.46 1.12 0.063 25. LP ( 2) F 3 54. RY ( 6) S 1 0.67 0.93 0.022 26. LP ( 3) F 3 45. BD*( 1) S 1-Cl 4 1.34 0.45 0.022 26. LP ( 3) F 3 46. BD*( 1) S 1- F 5 5.25 0.45 0.043 26. LP ( 3) F 3 47. BD*( 1) S 1- F 6 3.29 0.64 0.041 26. LP ( 3) F 3 50. RY ( 2) S 1 4.62 1.11 0.064 26. LP ( 3) F 3 55. RY ( 7) S 1 0.63 0.93 0.022 27. LP ( 1)Cl 4 47. BD*( 1) S 1- F 6 4.49 0.95 0.058 27. LP ( 1)Cl 4 54. RY ( 6) S 1 1.00 1.23 0.031 27. LP ( 1)Cl 4 55. RY ( 7) S 1 1.05 1.24 0.032 28. LP ( 2)Cl 4 46. BD*( 1) S 1- F 5 5.87 0.34 0.040 28. LP ( 2)Cl 4 53. RY ( 5) S 1 1.63 0.97 0.036 29. LP ( 3)Cl 4 44. BD*( 1) S 1- F 3 2.76 0.52 0.034 29. LP ( 3)Cl 4 48. BD*( 1) S 1- F 7 2.76 0.52 0.034 29. LP ( 3)Cl 4 50. RY ( 2) S 1 0.75 1.00 0.024 29. LP ( 3)Cl 4 51. RY ( 3) S 1 0.74 1.00 0.024 30. LP ( 1) F 5 54. RY ( 6) S 1 3.41 1.47 0.063 30. LP ( 1) F 5 55. RY ( 7) S 1 3.24 1.48 0.062 31. LP ( 2) F 5 45. BD*( 1) S 1-Cl 4 3.74 0.45 0.037 31. LP ( 2) F 5 47. BD*( 1) S 1- F 6 4.94 0.65 0.050 31. LP ( 2) F 5 53. RY ( 5) S 1 4.49 1.08 0.062 31. LP ( 2) F 5 54. RY ( 6) S 1 0.94 0.93 0.026 32. LP ( 3) F 5 44. BD*( 1) S 1- F 3 5.26 0.63 0.051 32. LP ( 3) F 5 48. BD*( 1) S 1- F 7 5.26 0.63 0.051 32. LP ( 3) F 5 50. RY ( 2) S 1 2.20 1.11 0.044 32. LP ( 3) F 5 51. RY ( 3) S 1 2.03 1.11 0.042 32. LP ( 3) F 5 52. RY ( 4) S 1 1.10 0.89 0.028 33. LP ( 1) F 6 44. BD*( 1) S 1- F 3 0.75 1.17 0.027 33. LP ( 1) F 6 45. BD*( 1) S 1-Cl 4 6.49 0.99 0.072 33. LP ( 1) F 6 46. BD*( 1) S 1- F 5 0.60 0.99 0.022 33. LP ( 1) F 6 48. BD*( 1) S 1- F 7 0.75 1.17 0.027 33. LP ( 1) F 6 54. RY ( 6) S 1 4.19 1.47 0.070 33. LP ( 1) F 6 55. RY ( 7) S 1 2.61 1.48 0.055 34. LP ( 2) F 6 46. BD*( 1) S 1- F 5 11.24 0.45 0.063 34. LP ( 2) F 6 53. RY ( 5) S 1 4.49 1.08 0.062 34. LP ( 2) F 6 54. RY ( 6) S 1 0.81 0.93 0.024 35. LP ( 3) F 6 44. BD*( 1) S 1- F 3 5.26 0.63 0.051 35. LP ( 3) F 6 48. BD*( 1) S 1- F 7 5.26 0.63 0.051 35. LP ( 3) F 6 50. RY ( 2) S 1 2.20 1.11 0.044 35. LP ( 3) F 6 51. RY ( 3) S 1 2.03 1.11 0.042 35. LP ( 3) F 6 52. RY ( 4) S 1 1.10 0.89 0.028 36. LP ( 1) F 7 44. BD*( 1) S 1- F 3 7.88 1.18 0.086 36. LP ( 1) F 7 52. RY ( 4) S 1 5.81 1.43 0.081 37. LP ( 2) F 7 45. BD*( 1) S 1-Cl 4 2.80 0.45 0.032 37. LP ( 2) F 7 46. BD*( 1) S 1- F 5 6.19 0.45 0.047 37. LP ( 2) F 7 47. BD*( 1) S 1- F 6 1.93 0.65 0.032 37. LP ( 2) F 7 51. RY ( 3) S 1 4.46 1.12 0.063 37. LP ( 2) F 7 54. RY ( 6) S 1 0.67 0.93 0.022 38. LP ( 3) F 7 45. BD*( 1) S 1-Cl 4 1.34 0.45 0.022 38. LP ( 3) F 7 46. BD*( 1) S 1- F 5 5.25 0.45 0.043 38. LP ( 3) F 7 47. BD*( 1) S 1- F 6 3.29 0.64 0.041 38. LP ( 3) F 7 50. RY ( 2) S 1 4.62 1.11 0.064 38. LP ( 3) F 7 55. RY ( 7) S 1 0.63 0.93 0.022 39. BD ( 1) S 1- F 3 44. BD*( 1) S 1- F 3 0.68 0.96 0.023 39. BD ( 1) S 1- F 3 45. BD*( 1) S 1-Cl 4 42.03 0.78 0.161 39. BD ( 1) S 1- F 3 46. BD*( 1) S 1- F 5 6.37 0.77 0.063 39. BD ( 1) S 1- F 3 47. BD*( 1) S 1- F 6 47.97 0.97 0.193 39. BD ( 1) S 1- F 3 48. BD*( 1) S 1- F 7 23.62 0.96 0.134 39. BD ( 1) S 1- F 3 68. RY ( 1) F 3 0.87 3.25 0.047 39. BD ( 1) S 1- F 3 98. RY ( 1) F 6 1.11 3.36 0.055 39. BD ( 1) S 1- F 3 106. RY ( 9) F 6 0.84 3.08 0.045 40. BD ( 1) S 1-Cl 4 44. BD*( 1) S 1- F 3 83.61 0.72 0.218 40. BD ( 1) S 1-Cl 4 45. BD*( 1) S 1-Cl 4 2.27 0.54 0.031 40. BD ( 1) S 1-Cl 4 46. BD*( 1) S 1- F 5 4.31 0.53 0.043 40. BD ( 1) S 1-Cl 4 47. BD*( 1) S 1- F 6 35.73 0.73 0.144 40. BD ( 1) S 1-Cl 4 48. BD*( 1) S 1- F 7 83.61 0.72 0.218 40. BD ( 1) S 1-Cl 4 56. RY ( 8) S 1 0.70 1.40 0.028 40. BD ( 1) S 1-Cl 4 68. RY ( 1) F 3 3.20 3.01 0.087 40. BD ( 1) S 1-Cl 4 77. RY (10) F 3 1.26 3.42 0.059 40. BD ( 1) S 1-Cl 4 88. RY ( 1) F 5 0.86 3.12 0.046 40. BD ( 1) S 1-Cl 4 98. RY ( 1) F 6 1.82 3.12 0.067 40. BD ( 1) S 1-Cl 4 106. RY ( 9) F 6 1.04 2.84 0.049 40. BD ( 1) S 1-Cl 4 108. RY ( 1) F 7 3.20 3.01 0.087 40. BD ( 1) S 1-Cl 4 117. RY (10) F 7 1.26 3.42 0.059 41. BD ( 1) S 1- F 5 44. BD*( 1) S 1- F 3 4.17 1.02 0.058 41. BD ( 1) S 1- F 5 45. BD*( 1) S 1-Cl 4 2.44 0.84 0.040 41. BD ( 1) S 1- F 5 46. BD*( 1) S 1- F 5 1.33 0.84 0.030 41. BD ( 1) S 1- F 5 47. BD*( 1) S 1- F 6 2.50 1.04 0.045 41. BD ( 1) S 1- F 5 48. BD*( 1) S 1- F 7 4.17 1.02 0.058 41. BD ( 1) S 1- F 5 49. RY ( 1) S 1 2.86 1.66 0.061 42. BD ( 1) S 1- F 6 44. BD*( 1) S 1- F 3 56.45 0.96 0.208 42. BD ( 1) S 1- F 6 45. BD*( 1) S 1-Cl 4 22.26 0.78 0.118 42. BD ( 1) S 1- F 6 46. BD*( 1) S 1- F 5 5.21 0.78 0.057 42. BD ( 1) S 1- F 6 47. BD*( 1) S 1- F 6 1.55 0.98 0.035 42. BD ( 1) S 1- F 6 48. BD*( 1) S 1- F 7 56.45 0.96 0.208 42. BD ( 1) S 1- F 6 68. RY ( 1) F 3 0.71 3.25 0.043 42. BD ( 1) S 1- F 6 77. RY (10) F 3 0.69 3.67 0.045 42. BD ( 1) S 1- F 6 78. RY ( 1)Cl 4 0.52 1.47 0.025 42. BD ( 1) S 1- F 6 98. RY ( 1) F 6 1.06 3.37 0.053 42. BD ( 1) S 1- F 6 108. RY ( 1) F 7 0.71 3.25 0.043 42. BD ( 1) S 1- F 6 117. RY (10) F 7 0.69 3.67 0.045 43. BD ( 1) S 1- F 7 44. BD*( 1) S 1- F 3 23.62 0.96 0.134 43. BD ( 1) S 1- F 7 45. BD*( 1) S 1-Cl 4 42.03 0.78 0.161 43. BD ( 1) S 1- F 7 46. BD*( 1) S 1- F 5 6.37 0.77 0.063 43. BD ( 1) S 1- F 7 47. BD*( 1) S 1- F 6 47.97 0.97 0.193 43. BD ( 1) S 1- F 7 48. BD*( 1) S 1- F 7 0.68 0.96 0.023 43. BD ( 1) S 1- F 7 98. RY ( 1) F 6 1.11 3.36 0.055 43. BD ( 1) S 1- F 7 106. RY ( 9) F 6 0.84 3.08 0.045 43. BD ( 1) S 1- F 7 108. RY ( 1) F 7 0.87 3.25 0.047 from unit 1 to unit 2 25. LP ( 2) F 3 59. RY ( 2)Cl 2 0.08 1.31 0.009 26. LP ( 3) F 3 58. RY ( 1)Cl 2 0.07 1.15 0.008 26. LP ( 3) F 3 59. RY ( 2)Cl 2 0.09 1.31 0.010 28. LP ( 2)Cl 4 61. RY ( 4)Cl 2 0.05 0.94 0.006 34. LP ( 2) F 6 58. RY ( 1)Cl 2 0.13 1.15 0.011 34. LP ( 2) F 6 60. RY ( 3)Cl 2 0.12 1.35 0.012 34. LP ( 2) F 6 61. RY ( 4)Cl 2 0.09 1.05 0.009 37. LP ( 2) F 7 59. RY ( 2)Cl 2 0.08 1.31 0.009 38. LP ( 3) F 7 58. RY ( 1)Cl 2 0.07 1.15 0.008 38. LP ( 3) F 7 59. RY ( 2)Cl 2 0.09 1.31 0.010 40. BD ( 1) S 1-Cl 4 58. RY ( 1)Cl 2 0.99 1.24 0.031 40. BD ( 1) S 1-Cl 4 61. RY ( 4)Cl 2 0.05 1.13 0.007 40. BD ( 1) S 1-Cl 4 65. RY ( 8)Cl 2 0.15 1.69 0.014 42. BD ( 1) S 1- F 6 60. RY ( 3)Cl 2 0.17 1.68 0.015 from unit 2 to unit 1 20. LP ( 1)Cl 2 44. BD*( 1) S 1- F 3 0.90 0.94 0.026 20. LP ( 1)Cl 2 45. BD*( 1) S 1-Cl 4 0.52 0.76 0.018 20. LP ( 1)Cl 2 46. BD*( 1) S 1- F 5 12.10 0.75 0.085 20. LP ( 1)Cl 2 47. BD*( 1) S 1- F 6 1.00 0.95 0.028 20. LP ( 1)Cl 2 48. BD*( 1) S 1- F 7 0.90 0.94 0.026 20. LP ( 1)Cl 2 49. RY ( 1) S 1 1.41 1.57 0.042 20. LP ( 1)Cl 2 54. RY ( 6) S 1 0.68 1.23 0.026 20. LP ( 1)Cl 2 55. RY ( 7) S 1 1.16 1.24 0.034 20. LP ( 1)Cl 2 56. RY ( 8) S 1 0.29 1.62 0.019 20. LP ( 1)Cl 2 91. RY ( 4) F 5 0.09 3.33 0.015 21. LP ( 2)Cl 2 45. BD*( 1) S 1-Cl 4 1.55 0.34 0.021 21. LP ( 2)Cl 2 46. BD*( 1) S 1- F 5 0.09 0.34 0.005 21. LP ( 2)Cl 2 47. BD*( 1) S 1- F 6 2.77 0.54 0.035 21. LP ( 2)Cl 2 53. RY ( 5) S 1 1.63 0.97 0.036 21. LP ( 2)Cl 2 54. RY ( 6) S 1 0.12 0.82 0.009 21. LP ( 2)Cl 2 55. RY ( 7) S 1 0.35 0.83 0.015 22. LP ( 3)Cl 2 44. BD*( 1) S 1- F 3 2.76 0.52 0.034 22. LP ( 3)Cl 2 48. BD*( 1) S 1- F 7 2.76 0.52 0.034 22. LP ( 3)Cl 2 50. RY ( 2) S 1 0.75 1.00 0.024 22. LP ( 3)Cl 2 51. RY ( 3) S 1 0.74 1.00 0.024 22. LP ( 3)Cl 2 52. RY ( 4) S 1 0.46 0.78 0.017 23. LP ( 4)Cl 2 44. BD*( 1) S 1- F 3 13.98 0.53 0.077 23. LP ( 4)Cl 2 45. BD*( 1) S 1-Cl 4 14.31 0.35 0.063 23. LP ( 4)Cl 2 46. BD*( 1) S 1- F 5 68.60 0.34 0.137 23. LP ( 4)Cl 2 47. BD*( 1) S 1- F 6 16.20 0.54 0.084 23. LP ( 4)Cl 2 48. BD*( 1) S 1- F 7 13.98 0.53 0.077 23. LP ( 4)Cl 2 49. RY ( 1) S 1 23.84 1.16 0.148 23. LP ( 4)Cl 2 57. RY ( 9) S 1 0.10 4.36 0.018 23. LP ( 4)Cl 2 68. RY ( 1) F 3 0.07 2.82 0.013 23. LP ( 4)Cl 2 78. RY ( 1)Cl 4 0.12 1.04 0.010 23. LP ( 4)Cl 2 85. RY ( 8)Cl 4 0.08 1.50 0.010 23. LP ( 4)Cl 2 88. RY ( 1) F 5 0.37 2.93 0.029 23. LP ( 4)Cl 2 91. RY ( 4) F 5 0.07 2.92 0.013 23. LP ( 4)Cl 2 100. RY ( 3) F 6 0.05 2.10 0.010 23. LP ( 4)Cl 2 108. RY ( 1) F 7 0.07 2.82 0.013 within unit 2 23. LP ( 4)Cl 2 58. RY ( 1)Cl 2 3.53 1.05 0.054 23. LP ( 4)Cl 2 61. RY ( 4)Cl 2 2.26 0.94 0.041 23. LP ( 4)Cl 2 65. RY ( 8)Cl 2 1.36 1.50 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F4SCl) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.67658 2. CR ( 2) S 1 1.99998 -8.91258 3. CR ( 3) S 1 1.99999 -6.26474 4. CR ( 4) S 1 1.99999 -6.26314 5. CR ( 5) S 1 1.99998 -6.26289 11. CR ( 1) F 3 2.00000 -24.76435 12. CR ( 1)Cl 4 2.00000 -101.48594 13. CR ( 2)Cl 4 1.99999 -9.60552 14. CR ( 3)Cl 4 2.00000 -7.25822 15. CR ( 4)Cl 4 1.99999 -7.26487 16. CR ( 5)Cl 4 1.99999 -7.26395 17. CR ( 1) F 5 2.00000 -24.76428 18. CR ( 1) F 6 2.00000 -24.76428 19. CR ( 1) F 7 2.00000 -24.76435 24. LP ( 1) F 3 1.98196 -1.01608 48(v),52(v) 25. LP ( 2) F 3 1.96160 -0.47277 46(v),51(v),45(v),47(v) 54(v),59(r) 26. LP ( 3) F 3 1.96155 -0.46810 46(v),50(v),47(v),45(v) 55(v),59(r),58(r) 27. LP ( 1)Cl 4 1.98779 -0.77557 47(v),55(v),54(v) 28. LP ( 2)Cl 4 1.97666 -0.36387 46(v),53(v),61(r) 29. LP ( 3)Cl 4 1.97263 -0.35848 44(v),48(v),50(v),51(v) 30. LP ( 1) F 5 1.98610 -1.01038 54(v),55(v) 31. LP ( 2) F 5 1.96414 -0.47064 47(v),53(v),45(v),54(v) 32. LP ( 3) F 5 1.96016 -0.46679 44(v),48(v),50(v),51(v) 52(v) 33. LP ( 1) F 6 1.98610 -1.01038 45(v),54(v),55(v),44(v) 48(v),46(v) 34. LP ( 2) F 6 1.96414 -0.47064 46(v),53(v),54(v),58(r) 60(r),61(r) 35. LP ( 3) F 6 1.96016 -0.46679 44(v),48(v),50(v),51(v) 52(v) 36. LP ( 1) F 7 1.98196 -1.01608 44(v),52(v) 37. LP ( 2) F 7 1.96160 -0.47277 46(v),51(v),45(v),47(v) 54(v),59(r) 38. LP ( 3) F 7 1.96155 -0.46810 46(v),50(v),47(v),45(v) 55(v),59(r),58(r) 39. BD ( 1) S 1- F 3 1.90018 -0.79738 47(g),45(g),48(g),46(g) 98(v),68(g),106(v),44(g) 40. BD ( 1) S 1-Cl 4 1.84251 -0.55493 44(g),48(g),47(g),46(g) 68(v),108(v),45(g),98(v) 77(v),117(v),106(v),58(r) 88(v),56(g),65(r),61(r) 41. BD ( 1) S 1- F 5 1.96339 -0.86185 44(g),48(g),49(g),47(g) 45(g),46(g) 42. BD ( 1) S 1- F 6 1.89515 -0.80057 44(g),48(g),45(g),46(g) 47(g),98(g),68(v),108(v) 77(v),117(v),78(v),60(r) 43. BD ( 1) S 1- F 7 1.90018 -0.79738 47(g),45(g),44(g),46(g) 98(v),108(g),106(v),48(g) ------ non-Lewis ---------------------------------- 44. BD*( 1) S 1- F 3 0.29200 0.16071 45. BD*( 1) S 1-Cl 4 0.29918 -0.01926 46. BD*( 1) S 1- F 5 0.36078 -0.02248 47. BD*( 1) S 1- F 6 0.29008 0.17549 48. BD*( 1) S 1- F 7 0.29200 0.16071 49. RY ( 1) S 1 0.11442 0.79315 50. RY ( 2) S 1 0.02211 0.64417 51. RY ( 3) S 1 0.02193 0.64405 52. RY ( 4) S 1 0.02088 0.41822 53. RY ( 5) S 1 0.01951 0.60706 54. RY ( 6) S 1 0.01737 0.45490 55. RY ( 7) S 1 0.01410 0.46462 56. RY ( 8) S 1 0.00144 0.84881 57. RY ( 9) S 1 0.00001 3.99439 68. RY ( 1) F 3 0.00230 2.45038 69. RY ( 2) F 3 0.00047 1.48930 70. RY ( 3) F 3 0.00045 1.78752 71. RY ( 4) F 3 0.00022 2.79787 72. RY ( 5) F 3 0.00010 1.79631 73. RY ( 6) F 3 0.00006 1.93918 74. RY ( 7) F 3 0.00004 1.74235 75. RY ( 8) F 3 0.00003 1.74050 76. RY ( 9) F 3 0.00002 1.45536 77. RY (10) F 3 0.00001 2.86807 78. RY ( 1)Cl 4 0.00230 0.67052 79. RY ( 2)Cl 4 0.00090 0.84162 80. RY ( 3)Cl 4 0.00065 0.89649 81. RY ( 4)Cl 4 0.00035 0.57452 82. RY ( 5)Cl 4 0.00027 0.55322 83. RY ( 6)Cl 4 0.00013 0.78160 84. RY ( 7)Cl 4 0.00007 0.59749 85. RY ( 8)Cl 4 0.00004 1.13440 86. RY ( 9)Cl 4 0.00003 0.82791 87. RY (10)Cl 4 0.00000 4.04618 88. RY ( 1) F 5 0.00265 2.56564 89. RY ( 2) F 5 0.00066 1.54101 90. RY ( 3) F 5 0.00055 1.73169 91. RY ( 4) F 5 0.00030 2.55198 92. RY ( 5) F 5 0.00009 1.96199 93. RY ( 6) F 5 0.00006 1.77679 94. RY ( 7) F 5 0.00004 1.75728 95. RY ( 8) F 5 0.00004 1.66684 96. RY ( 9) F 5 0.00001 2.28540 97. RY (10) F 5 0.00001 2.21425 98. RY ( 1) F 6 0.00265 2.56564 99. RY ( 2) F 6 0.00066 1.54101 100. RY ( 3) F 6 0.00055 1.73169 101. RY ( 4) F 6 0.00030 2.55198 102. RY ( 5) F 6 0.00009 1.96199 103. RY ( 6) F 6 0.00006 1.77679 104. RY ( 7) F 6 0.00004 1.75728 105. RY ( 8) F 6 0.00004 1.66684 106. RY ( 9) F 6 0.00001 2.28540 107. RY (10) F 6 0.00001 2.21425 108. RY ( 1) F 7 0.00230 2.45038 109. RY ( 2) F 7 0.00047 1.48930 110. RY ( 3) F 7 0.00045 1.78752 111. RY ( 4) F 7 0.00022 2.79787 112. RY ( 5) F 7 0.00010 1.79631 113. RY ( 6) F 7 0.00006 1.93918 114. RY ( 7) F 7 0.00004 1.74235 115. RY ( 8) F 7 0.00003 1.74050 116. RY ( 9) F 7 0.00002 1.45536 117. RY (10) F 7 0.00001 2.86807 ------------------------------- Total Lewis 67.06945 ( 97.4051%) Valence non-Lewis 1.53405 ( 2.2279%) Rydberg non-Lewis 0.25272 ( 0.3670%) ------------------------------- Total unit 1 68.85622 (100.0000%) Charge unit 1 0.14378 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 6. CR ( 1)Cl 2 2.00000 -101.48594 7. CR ( 2)Cl 2 1.99999 -9.60552 8. CR ( 3)Cl 2 2.00000 -7.25822 9. CR ( 4)Cl 2 1.99999 -7.26487 10. CR ( 5)Cl 2 1.99999 -7.26395 20. LP ( 1)Cl 2 1.98779 -0.77557 46(r),49(r),55(r),47(r) 44(r),48(r),54(r),45(r) 56(r),91(r) 21. LP ( 2)Cl 2 1.97666 -0.36387 47(r),53(r),45(r),55(r) 54(r),46(r) 22. LP ( 3)Cl 2 1.97263 -0.35848 44(r),48(r),50(r),51(r) 52(r) 23. LP ( 4)Cl 2 1.20226 -0.36531 46(r),49(r),47(r),45(r) 44(r),48(r),58(g),61(g) 65(g),88(r),78(r),57(r) 85(r),68(r),108(r),91(r) 100(r) ------ non-Lewis ---------------------------------- 58. RY ( 1)Cl 2 0.00204 0.68362 59. RY ( 2)Cl 2 0.00090 0.84162 60. RY ( 3)Cl 2 0.00064 0.88423 61. RY ( 4)Cl 2 0.00035 0.57490 62. RY ( 5)Cl 2 0.00027 0.55322 63. RY ( 6)Cl 2 0.00013 0.78130 64. RY ( 7)Cl 2 0.00007 0.59842 65. RY ( 8)Cl 2 0.00004 1.13442 66. RY ( 9)Cl 2 0.00003 0.82791 67. RY (10)Cl 2 0.00000 4.04635 ------------------------------- Total Lewis 17.13932 ( 99.9740%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00446 ( 0.0260%) ------------------------------- Total unit 2 17.14378 (100.0000%) Charge unit 2 -0.14378 $CHOOSE LONE 2 4 3 3 4 3 5 3 6 3 7 3 END BOND 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 1 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 16 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 11.05 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 3.19 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 11.05 kcal/mol for reference 11 Delocalization list threshold set to 1.00 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 1.00 kcal/mol for reference 14 Delocalization list threshold set to 1.00 kcal/mol for reference 15 Delocalization list threshold set to 1.00 kcal/mol for reference 16 Reference 1: rho*=1.92625, f(w)=0.84124 converged after 31 iterations Reference 2: rho*=2.23145, f(w)=0.84966 converged after 27 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 3: rho*=2.16453, f(w)=0.15489 converged after 20 iterations Reference 4: rho*=1.94350, f(w)=0.83690 converged after 32 iterations Reference 5: rho*=1.92625, f(w)=0.84124 converged after 31 iterations Reference 6: rho*=1.92625, f(w)=0.84124 converged after 31 iterations Reference 7: rho*=1.65008, f(w)=0.82003 converged after 46 iterations Reference 8: rho*=1.65008, f(w)=0.82003 converged after 46 iterations Reference 9: rho*=1.87079, f(w)=0.37249 converged after 24 iterations Reference 10: rho*=1.94350, f(w)=0.83690 converged after 32 iterations Reference 11: rho*=2.16453, f(w)=0.15489 converged after 20 iterations Reference 12: rho*=1.92625, f(w)=0.84124 converged after 31 iterations Reference 13: rho*=1.65545, f(w)=0.82163 converged after 29 iterations Reference 14: rho*=1.65008, f(w)=0.82003 converged after 46 iterations Reference 15: rho*=1.65008, f(w)=0.82003 converged after 46 iterations Reference 16: rho*=1.79123, f(w)=0.87827 converged after 40 iterations Multi-ref(16): D(W)=0.01688, F(W)=0.06730 converged after 235 iterations 1 reference structure has low weight (<35.0% of 3.4%); discarded Multi-ref(15): D(W)=0.01690, F(W)=0.06629 converged after 227 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.08554 1.92625 0.11328 0.84124 0.94046 0.94046 2 0.04093 2.23145 0.13684 0.84966 0.94593 0.94593 3 0.00000 2.16453 0.12881 0.15489 0.26307 0.26307 4 0.03716 1.94350 0.11429 0.83690 0.94045 0.94045 5 0.08554 1.92625 0.11328 0.84124 0.94046 0.94046 6 0.08554 1.92625 0.11328 0.84124 0.94046 0.94046 7 0.10852 1.65008 0.08721 0.82003 0.93019 0.93019 8 0.10852 1.65008 0.08721 0.82003 0.93019 0.93019 9 0.00000 1.87079 0.09976 0.37249 0.80638 0.80638 10 0.03716 1.94350 0.11429 0.83690 0.94045 0.94045 11 0.00000 2.16453 0.12881 0.15489 0.26307 0.26307 12 0.08554 1.92625 0.11328 0.84124 0.94046 0.94046 13 0.10852 1.65545 0.08798 0.82163 0.93162 0.93162 14 0.10852 1.65008 0.08721 0.82003 0.93019 0.93019 15 0.10852 1.65008 0.08721 0.82003 0.93019 0.93019 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 1 1 0 0 1 2. Cl 1 3 0 0 0 0 0 3. F 1 0 3 0 0 0 0 4. Cl 1 0 0 3 0 0 0 5. F 0 0 0 0 4 0 0 6. F 0 0 0 0 0 4 0 7. F 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 8.04 2* 7.89 ( S 1- F 3), S 1- F 6, F 3, ( F 6) 3* 7.89 ( S 1- F 3), S 1- F 5, F 3, ( F 5) 4* 7.89 S 1- F 5, ( S 1- F 7), ( F 5), F 7 5* 7.89 S 1- F 6, ( S 1- F 7), ( F 6), F 7 6* 5.50 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, S 1- F 6, Cl 2, F 3, ( F 5), ( F 6) 7* 5.50 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, F 3, Cl 4, ( F 5), ( F 6) 8* 5.50 ( S 1-Cl 2), S 1- F 5, S 1- F 6, ( S 1- F 7), Cl 2, ( F 5), ( F 6), F 7 9* 5.50 ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1- F 7), Cl 4, ( F 5), ( F 6), F 7 10* 5.00 ( S 1-Cl 2), S 1- F 5, Cl 2, ( F 5) 11* 5.00 ( S 1-Cl 4), S 1- F 6, Cl 4, ( F 6) 12*(2) 4.21 ( S 1- F 3), S 1- F 5, S 1- F 6, ( S 1- F 7), F 3, ( F 5), ( F 6), F 7 13* 2.48 ( S 1-Cl 2), S 1- F 6, Cl 2, ( F 6) 14* 2.48 ( S 1-Cl 4), S 1- F 5, Cl 4, ( F 5) 15* 2.47 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, S 1- F 6, Cl 2, Cl 4, ( F 5), ( F 6) 16 0.41 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, F 3, ( F 6), F 7 17 0.41 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, ( S 1- F 7), S 1, F 3, ( F 5), F 7 18 0.31 ( S 1- F 3), S 1- F 6, S 1- F 6, ( S 1- F 7), F 3, ( F 6), ( F 6), F 7 19 0.31 ( S 1- F 3), S 1- F 5, S 1- F 5, ( S 1- F 7), F 3, ( F 5), ( F 5), F 7 20 0.29 ( S 1-Cl 2), ( S 1- F 3), S 1, F 3 21 0.29 ( S 1- F 3), ( S 1-Cl 4), S 1, F 3 22 0.29 ( S 1-Cl 2), ( S 1- F 7), S 1, F 7 23 0.29 ( S 1-Cl 4), ( S 1- F 7), S 1, F 7 24 0.28 ( S 1- F 3), S 1- F 7, F 3, ( F 7) 25 0.28 S 1- F 3, ( S 1- F 7), ( F 3), F 7 26 0.27 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1, Cl 2, F 3, ( F 5) 27 0.27 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 7), S 1, Cl 2, ( F 5), F 7 28 0.27 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, S 1, F 3, Cl 4, ( F 6) 29 0.27 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, Cl 4, ( F 6), F 7 30 0.25 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, S 1, Cl 2, F 3, ( F 6) 31 0.25 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, Cl 2, ( F 6), F 7 32 0.25 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1, F 3, Cl 4, ( F 5) 33 0.25 ( S 1-Cl 2), ( S 1-Cl 4), S 1- F 5, ( S 1- F 7), S 1, Cl 4, ( F 5), F 7 34 0.24 ( S 1-Cl 2), ( S 1- F 3), S 1- F 6, S 1- F 6, Cl 2, F 3, ( F 6), ( F 6) 35 0.24 ( S 1-Cl 2), S 1- F 6, S 1- F 6, ( S 1- F 7), Cl 2, ( F 6), ( F 6), F 7 36 0.24 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 5, F 3, Cl 4, ( F 5), ( F 5) 37 0.24 ( S 1-Cl 4), S 1- F 5, S 1- F 5, ( S 1- F 7), Cl 4, ( F 5), ( F 5), F 7 38 0.22 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, S 1- F 5, S 1- F 6, ( S 1- F 7), Cl 2, F 3, ( F 5), ( F 5), ( F 6), F 7 39 0.22 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, S 1- F 6, S 1- F 6, ( S 1- F 7), Cl 2, F 3, ( F 5), ( F 6), ( F 6), F 7 40 0.22 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 5, S 1- F 6, ( S 1- F 7), F 3, Cl 4, ( F 5), ( F 5), ( F 6), F 7 41 0.22 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, S 1- F 6, ( S 1- F 7), F 3, Cl 4, ( F 5), ( F 6), ( F 6), F 7 42 0.21 ( S 1-Cl 2), ( S 1- F 3), S 1- F 6, ( S 1- F 7), S 1, F 3, ( F 6), F 7 43 0.21 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, ( S 1- F 7), S 1, F 3, ( F 5), F 7 44 0.19 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, S 1- F 7, Cl 2, F 3, ( F 5), ( F 7) 45 0.19 ( S 1-Cl 2), S 1- F 3, S 1- F 5, ( S 1- F 7), Cl 2, ( F 3), ( F 5), F 7 46 0.19 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, S 1- F 7, F 3, Cl 4, ( F 6), ( F 7) 47 0.19 S 1- F 3, ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), ( F 3), Cl 4, ( F 6), F 7 48 0.19 ( S 1- F 3), ( S 1- F 7), S 1, F 3, ( F 6), F 7 49 0.19 ( S 1- F 3), ( S 1- F 7), S 1, F 3, ( F 5), F 7 50 0.17 S 1-Cl 2, ( S 1- F 3), S 1- F 6, ( S 1- F 7), (Cl 2), F 3, ( F 6), F 7 51 0.17 ( S 1- F 3), S 1-Cl 4, S 1- F 6, ( S 1- F 7), F 3, (Cl 4), ( F 6), F 7 52 0.17 S 1-Cl 2, ( S 1- F 3), S 1- F 5, ( S 1- F 7), (Cl 2), F 3, ( F 5), F 7 53 0.17 ( S 1- F 3), S 1-Cl 4, S 1- F 5, ( S 1- F 7), F 3, (Cl 4), ( F 5), F 7 54 0.16 ( S 1-Cl 2), S 1- F 3, Cl 2, ( F 3) 55 0.16 ( S 1-Cl 2), S 1- F 7, Cl 2, ( F 7) 56 0.16 S 1- F 3, ( S 1-Cl 4), ( F 3), Cl 4 57 0.16 ( S 1-Cl 4), S 1- F 7, Cl 4, ( F 7) 58 0.16 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, S 1- F 7, Cl 2, F 3, Cl 4, ( F 5), ( F 6), ( F 7) 59 0.16 ( S 1-Cl 2), S 1- F 3, ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1- F 7), Cl 2, ( F 3), Cl 4, ( F 5), ( F 6), F 7 60 0.15 ( S 1-Cl 2), ( S 1- F 3), S 1, Cl 2, F 3, ( F 6) 61 0.15 ( S 1-Cl 2), ( S 1- F 7), S 1, Cl 2, ( F 6), F 7 62 0.15 ( S 1- F 3), ( S 1-Cl 4), S 1, F 3, Cl 4, ( F 5) 63 0.15 ( S 1-Cl 4), ( S 1- F 7), S 1, Cl 4, ( F 5), F 7 64 0.14 ( S 1-Cl 2), ( S 1- F 3), S 1- F 6, S 1- F 7, Cl 2, F 3, ( F 6), ( F 7) 65 0.14 ( S 1-Cl 2), S 1- F 3, S 1- F 6, ( S 1- F 7), Cl 2, ( F 3), ( F 6), F 7 66 0.14 ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 7, F 3, Cl 4, ( F 5), ( F 7) 67 0.14 S 1- F 3, ( S 1-Cl 4), S 1- F 5, ( S 1- F 7), ( F 3), Cl 4, ( F 5), F 7 68 0.13 ( S 1- F 3), ( S 1- F 7), S 1, F 3 69 0.13 ( S 1- F 3), ( S 1- F 7), S 1, F 7 70 0.12 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1- F 7), S 1, Cl 2, F 3, ( F 5), ( F 6), F 7 71 0.12 ( S 1-Cl 2), ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1- F 7), S 1, F 3, Cl 4, ( F 5), ( F 6), F 7 72 0.12 ( S 1-Cl 2), ( S 1- F 3), S 1-Cl 4, S 1- F 5, S 1- F 6, ( S 1- F 7), Cl 2, F 3, (Cl 4), ( F 5), ( F 6), F 7 73 0.12 S 1-Cl 2, ( S 1- F 3), ( S 1-Cl 4), S 1- F 5, S 1- F 6, ( S 1- F 7), (Cl 2), F 3, Cl 4, ( F 5), ( F 6), F 7 74 0.12 ( S 1-Cl 2), ( S 1- F 3), S 1, Cl 2 75 0.12 ( S 1-Cl 2), ( S 1- F 7), S 1, Cl 2 76 0.12 ( S 1- F 3), ( S 1-Cl 4), S 1, Cl 4 77 0.12 ( S 1-Cl 4), ( S 1- F 7), S 1, Cl 4 78 0.11 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, ( S 1- F 7), S 1, Cl 2, F 3, ( F 5) 79 0.11 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, ( S 1- F 7), S 1, Cl 2, ( F 5), F 7 80 0.11 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, F 3, Cl 4, ( F 6) 81 0.11 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, Cl 4, ( F 6), F 7 82 0.11 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2 83 0.11 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 4 84 0.11 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, S 1- F 5, Cl 2, F 3, ( F 5), ( F 5) 85 0.11 ( S 1-Cl 2), S 1- F 5, S 1- F 5, ( S 1- F 7), Cl 2, ( F 5), ( F 5), F 7 86 0.11 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, S 1- F 6, F 3, Cl 4, ( F 6), ( F 6) 87 0.11 ( S 1-Cl 4), S 1- F 6, S 1- F 6, ( S 1- F 7), Cl 4, ( F 6), ( F 6), F 7 88 0.10 ( S 1-Cl 2), ( S 1- F 3), S 1- F 5, ( S 1- F 7), S 1, Cl 2, F 3, ( F 5), ( F 6), F 7 89 0.10 ( S 1- F 3), ( S 1-Cl 4), S 1- F 6, ( S 1- F 7), S 1, F 3, Cl 4, ( F 5), ( F 6), F 7 90-135 2.83 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0830 0.7099 0.6002 0.7099 0.6069 0.6069 0.6002 c --- 0.5467 0.2455 0.5467 0.2644 0.2644 0.2455 i --- 0.1632 0.3547 0.1632 0.3425 0.3425 0.3547 2. Cl t 0.7099 3.2654 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5467 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1632 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.6002 0.0000 3.3904 0.0000 0.0000 0.0000 0.0000 c 0.2455 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3547 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.7099 0.0000 0.0000 3.2654 0.0000 0.0000 0.0000 c 0.5467 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.1632 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.6069 0.0000 0.0000 0.0000 3.3856 0.0000 0.0000 c 0.2644 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3425 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6069 0.0000 0.0000 0.0000 0.0000 3.3856 0.0000 c 0.2644 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3425 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. F t 0.6002 0.0000 0.0000 0.0000 0.0000 0.0000 3.3904 c 0.2455 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3547 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8340 2.1131 1.7209 2. Cl 0.7099 0.5467 0.1632 3. F 0.6002 0.2455 0.3547 4. Cl 0.7099 0.5467 0.1632 5. F 0.6069 0.2644 0.3425 6. F 0.6069 0.2644 0.3425 7. F 0.6002 0.2455 0.3547 $NRTSTR STR ! Wgt = 8.04% 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 = 7.89% 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 = 7.89% 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 = 7.89% 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 = 7.89% 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 = 5.50% 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 = 5.50% 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 = 5.50% 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 = 5.50% 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 = 5.00% 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 = 5.00% 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 = 4.21% LONE 2 3 3 4 4 3 5 3 6 3 7 4 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 2.48% LONE 2 4 3 3 4 3 5 4 6 3 7 3 END BOND S 1 3 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 2.48% LONE 2 3 3 3 4 4 5 3 6 4 7 3 END BOND S 1 2 S 1 3 S 1 5 S 1 7 END END STR ! Wgt = 2.47% 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 $END Maximum scratch memory used by NBO was 2006596 words (15.31 MB) Maximum scratch memory used by G09NBO was 77763 words (0.59 MB) Read Unf file /scratch/webmo-13362/402329/Gau-30310.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl2F4 (cis) 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= -1717.78847598 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 (cis)\\0,1\S\Cl,1,2.129273936\F,1,1.618494968,2,90.55573807\ Cl,1,2.129273936,2,93.09755737,3,-90.58665379,0\F,1,1.612138599,3,89.4 2146879,2,-177.7307073,0\F,1,1.612138599,2,89.17173859,3,89.41334621,0 \F,1,1.618494968,2,90.55573807,3,178.8266924,0\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-1717.788476\RMSD=6.552e-09\Dipole=-0.0011038,0.10780 14,0.1021307\Quadrupole=-0.7161119,0.3583085,0.3578034,-0.0110026,-0.0 000584,0.0057072\PG=C02V [C2(S1),SGV(Cl2F2),SGV'(F2)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 3 minutes 59.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:08:33 2019.