Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402320/Gau-29327.inp" -scrdir="/scratch/webmo-13362/402320/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29328. 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; --- SF6 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 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 1.60006 B2 1.60006 B3 1.60006 B4 1.60006 B5 1.60006 B6 1.60006 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 9 0 0.000000 0.000000 1.600061 3 9 0 1.600061 0.000000 0.000000 4 9 0 0.000000 1.600061 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 0.000000 -1.600061 0.000000 7 9 0 -1.600061 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600061 0.000000 3 F 1.600061 2.262828 0.000000 4 F 1.600061 2.262828 2.262828 0.000000 5 F 1.600061 3.200122 2.262828 2.262828 0.000000 6 F 1.600061 2.262828 2.262828 3.200122 2.262828 7 F 1.600061 2.262828 3.200122 2.262828 2.262828 6 7 6 F 0.000000 7 F 2.262828 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 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 9 0 0.000000 0.000000 1.600061 3 9 0 0.000000 1.600061 0.000000 4 9 0 -1.600061 0.000000 0.000000 5 9 0 0.000000 0.000000 -1.600061 6 9 0 1.600061 0.000000 0.000000 7 9 0 0.000000 -1.600061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975686 2.5975686 2.5975686 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+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 31 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.2362563145 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 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= 109 RedAO= T EigKep= 2.87D-03 NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 8 8 3 17 17 17 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=20403460. 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) = -997.106743975 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34515 -24.76764 -24.76764 -24.76764 -24.76764 Alpha occ. eigenvalues -- -24.76764 -24.76764 -8.33809 -6.30503 -6.30503 Alpha occ. eigenvalues -- -6.30503 -1.39008 -1.27470 -1.27470 -1.27470 Alpha occ. eigenvalues -- -1.22856 -1.22856 -0.82140 -0.66198 -0.66198 Alpha occ. eigenvalues -- -0.66198 -0.54797 -0.54797 -0.54797 -0.52117 Alpha occ. eigenvalues -- -0.52117 -0.46872 -0.46872 -0.46872 -0.46453 Alpha occ. eigenvalues -- -0.46453 -0.46453 -0.42741 -0.42741 -0.42741 Alpha virt. eigenvalues -- -0.08862 0.09425 0.09425 0.09425 0.27832 Alpha virt. eigenvalues -- 0.32622 0.32622 0.32622 0.48235 0.48235 Alpha virt. eigenvalues -- 0.48235 0.87369 0.87369 1.05609 1.05609 Alpha virt. eigenvalues -- 1.05649 1.05649 1.05649 1.10759 1.10759 Alpha virt. eigenvalues -- 1.10759 1.12166 1.15045 1.15045 1.15045 Alpha virt. eigenvalues -- 1.36745 1.36745 1.36745 1.38144 1.38144 Alpha virt. eigenvalues -- 1.47443 1.47443 1.47443 1.64275 1.64275 Alpha virt. eigenvalues -- 1.64275 1.67857 1.78344 1.78344 1.78344 Alpha virt. eigenvalues -- 1.81323 1.81323 1.89963 1.89963 1.91647 Alpha virt. eigenvalues -- 1.95883 1.95883 1.95883 1.96522 1.96522 Alpha virt. eigenvalues -- 1.96522 2.01341 2.01341 2.01341 2.04306 Alpha virt. eigenvalues -- 2.04306 2.04306 2.05097 2.05097 2.05097 Alpha virt. eigenvalues -- 2.30125 2.46925 2.49483 2.49483 2.49483 Alpha virt. eigenvalues -- 3.00932 3.00932 3.93686 3.93686 4.26783 Alpha virt. eigenvalues -- 4.86544 4.86544 4.86544 6.02449 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (EG)--O (EG)--O (T1U)--O Eigenvalues -- -89.34515 -24.76764 -24.76764 -24.76764 -24.76764 1 1 S 1S 0.99614 0.00001 0.00000 0.00000 0.00000 2 2S 0.01497 0.00009 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 6 3S -0.02346 -0.00065 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 10 4S -0.00073 -0.00415 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00189 14 5XX 0.00858 0.00100 -0.00082 -0.00052 0.00000 15 5YY 0.00858 0.00100 0.00086 -0.00045 0.00000 16 5ZZ 0.00858 0.00100 -0.00004 0.00097 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00007 0.40530 -0.02153 0.57292 0.70203 21 2S -0.00040 0.00765 -0.00043 0.01139 0.01319 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 -0.00028 0.00002 -0.00040 -0.00045 25 3S 0.00180 0.00784 -0.00032 0.00841 0.01307 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00044 -0.00002 -0.00001 0.00026 -0.00008 29 4XX -0.00025 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0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 -0.00049 98 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00004 -0.00049 0.00000 -0.00004 101 3PX -0.00017 -0.00041 -0.00041 0.00000 -0.00458 102 3PY -0.00017 -0.00096 -0.00065 0.00000 -0.00030 103 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 104 4XX 0.00000 0.00000 0.00002 0.00000 0.00004 105 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00002 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 107 4XY 0.00000 0.00000 0.00001 0.00000 -0.00015 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.25482 87 3PY 0.00000 0.41549 88 3PZ 0.00000 0.00000 0.41549 89 4XX 0.00000 0.00000 0.00000 0.00420 90 4YY 0.00000 0.00000 0.00000 0.00006 0.00092 91 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00024 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 96 2S -0.00017 -0.00017 0.00000 0.00000 0.00000 97 2PX -0.00065 -0.00041 0.00000 0.00000 0.00002 98 2PY -0.00096 -0.00041 0.00000 -0.00001 0.00000 99 2PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 100 3S -0.00030 -0.00458 0.00000 -0.00002 0.00004 101 3PX -0.00327 -0.00096 0.00000 -0.00007 0.00052 102 3PY -0.00585 -0.00327 0.00000 -0.00017 -0.00001 103 3PZ 0.00000 0.00000 -0.00116 0.00000 0.00000 104 4XX -0.00001 0.00052 0.00000 0.00000 0.00000 105 4YY -0.00017 -0.00007 0.00000 0.00000 0.00000 106 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 107 4XY -0.00005 0.00023 0.00000 0.00000 0.00001 108 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 109 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00092 92 4XY 0.00000 0.00199 93 4XZ 0.00000 0.00000 0.00199 94 4YZ 0.00000 0.00000 0.00000 0.00007 95 7 F 1S 0.00000 0.00000 0.00000 0.00000 2.08506 96 2S 0.00000 0.00000 0.00000 0.00000 -0.05298 97 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00001 -0.00015 0.00000 0.00000 -0.03758 101 3PX 0.00005 0.00023 0.00000 0.00000 0.00000 102 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 -0.00003 0.00004 0.00000 104 4XX 0.00000 0.00001 0.00000 0.00000 -0.00048 105 4YY 0.00000 0.00000 0.00000 0.00000 -0.00067 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00048 107 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.57390 97 2PX 0.00000 0.88199 98 2PY 0.00000 0.00000 0.63814 99 2PZ 0.00000 0.00000 0.00000 0.88199 100 3S 0.43076 0.00000 0.00000 0.00000 0.59915 101 3PX 0.00000 0.30179 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.20021 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.30179 0.00000 104 4XX 0.00410 0.00000 0.00000 0.00000 0.00380 105 4YY 0.01145 0.00000 0.00000 0.00000 0.01517 106 4ZZ 0.00410 0.00000 0.00000 0.00000 0.00380 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.41549 102 3PY 0.00000 0.25482 103 3PZ 0.00000 0.00000 0.41549 104 4XX 0.00000 0.00000 0.00000 0.00092 105 4YY 0.00000 0.00000 0.00000 0.00006 0.00420 106 4ZZ 0.00000 0.00000 0.00000 0.00024 0.00006 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 4ZZ 0.00092 107 4XY 0.00000 0.00199 108 4XZ 0.00000 0.00000 0.00007 109 4YZ 0.00000 0.00000 0.00000 0.00199 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.98724 3 2PX 1.98823 4 2PY 1.98823 5 2PZ 1.98823 6 3S 1.30707 7 3PX 0.73737 8 3PY 0.73737 9 3PZ 0.73737 10 4S -0.03124 11 4PX 0.10440 12 4PY 0.10440 13 4PZ 0.10440 14 5XX 0.12527 15 5YY 0.12527 16 5ZZ 0.12527 17 5XY 0.07933 18 5XZ 0.07933 19 5YZ 0.07933 20 2 F 1S 1.99305 21 2S 0.96888 22 2PX 1.19305 23 2PY 1.19305 24 2PZ 0.90752 25 3S 0.93048 26 3PX 0.73635 27 3PY 0.73635 28 3PZ 0.53749 29 4XX 0.01157 30 4YY 0.01157 31 4ZZ 0.04451 32 4XY 0.00028 33 4XZ 0.00413 34 4YZ 0.00413 35 3 F 1S 1.99305 36 2S 0.96888 37 2PX 1.19305 38 2PY 0.90752 39 2PZ 1.19305 40 3S 0.93048 41 3PX 0.73635 42 3PY 0.53749 43 3PZ 0.73635 44 4XX 0.01157 45 4YY 0.04451 46 4ZZ 0.01157 47 4XY 0.00413 48 4XZ 0.00028 49 4YZ 0.00413 50 4 F 1S 1.99305 51 2S 0.96888 52 2PX 0.90752 53 2PY 1.19305 54 2PZ 1.19305 55 3S 0.93048 56 3PX 0.53749 57 3PY 0.73635 58 3PZ 0.73635 59 4XX 0.04451 60 4YY 0.01157 61 4ZZ 0.01157 62 4XY 0.00413 63 4XZ 0.00413 64 4YZ 0.00028 65 5 F 1S 1.99305 66 2S 0.96888 67 2PX 1.19305 68 2PY 1.19305 69 2PZ 0.90752 70 3S 0.93048 71 3PX 0.73635 72 3PY 0.73635 73 3PZ 0.53749 74 4XX 0.01157 75 4YY 0.01157 76 4ZZ 0.04451 77 4XY 0.00028 78 4XZ 0.00413 79 4YZ 0.00413 80 6 F 1S 1.99305 81 2S 0.96888 82 2PX 0.90752 83 2PY 1.19305 84 2PZ 1.19305 85 3S 0.93048 86 3PX 0.53749 87 3PY 0.73635 88 3PZ 0.73635 89 4XX 0.04451 90 4YY 0.01157 91 4ZZ 0.01157 92 4XY 0.00413 93 4XZ 0.00413 94 4YZ 0.00028 95 7 F 1S 1.99305 96 2S 0.96888 97 2PX 1.19305 98 2PY 0.90752 99 2PZ 1.19305 100 3S 0.93048 101 3PX 0.73635 102 3PY 0.53749 103 3PZ 0.73635 104 4XX 0.01157 105 4YY 0.04451 106 4ZZ 0.01157 107 4XY 0.00413 108 4XZ 0.00028 109 4YZ 0.00413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761001 0.267420 0.267420 0.267420 0.267420 0.267420 2 F 0.267420 9.126359 -0.030301 -0.030301 -0.000163 -0.030301 3 F 0.267420 -0.030301 9.126359 -0.030301 -0.030301 -0.030301 4 F 0.267420 -0.030301 -0.030301 9.126359 -0.030301 -0.000163 5 F 0.267420 -0.000163 -0.030301 -0.030301 9.126359 -0.030301 6 F 0.267420 -0.030301 -0.030301 -0.000163 -0.030301 9.126359 7 F 0.267420 -0.030301 -0.000163 -0.030301 -0.030301 -0.030301 7 1 S 0.267420 2 F -0.030301 3 F -0.000163 4 F -0.030301 5 F -0.030301 6 F -0.030301 7 F 9.126359 Mulliken charges: 1 1 S 1.634479 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.634479 2 F -0.272413 3 F -0.272413 4 F -0.272413 5 F -0.272413 6 F -0.272413 7 F -0.272413 Electronic spatial extent (au): = 587.2313 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= -41.9335 YY= -41.9335 ZZ= -41.9335 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -170.5404 YYYY= -170.5404 ZZZZ= -170.5404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7023 XXZZ= -56.7023 YYZZ= -56.7023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.532362563145D+02 E-N=-3.475899046565D+03 KE= 9.912500314947D+02 Symmetry AG KE= 5.447151894094D+02 Symmetry B1G KE= 1.277022658820D+01 Symmetry B2G KE= 1.277022658820D+01 Symmetry B3G KE= 1.277022658820D+01 Symmetry AU KE= 3.760548115744D-33 Symmetry B1U KE= 1.360747207736D+02 Symmetry B2U KE= 1.360747207736D+02 Symmetry B3U KE= 1.360747207736D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -89.345154 120.984224 2 (A1G)--O -24.767644 37.075559 3 (EG)--O -24.767640 37.083721 4 (EG)--O -24.767640 37.083721 5 (T1U)--O -24.767640 37.077666 6 (T1U)--O -24.767640 37.077666 7 (T1U)--O -24.767640 37.077666 8 (A1G)--O -8.338086 18.555198 9 (T1U)--O -6.305030 17.531542 10 (T1U)--O -6.305030 17.531542 11 (T1U)--O -6.305030 17.531542 12 (A1G)--O -1.390082 3.090666 13 (T1U)--O -1.274700 3.686418 14 (T1U)--O -1.274700 3.686418 15 (T1U)--O -1.274700 3.686418 16 (EG)--O -1.228557 4.040622 17 (EG)--O -1.228557 4.040622 18 (A1G)--O -0.821404 3.792791 19 (T1U)--O -0.661980 3.087240 20 (T1U)--O -0.661980 3.087240 21 (T1U)--O -0.661980 3.087240 22 (T2G)--O -0.547975 2.753528 23 (T2G)--O -0.547975 2.753528 24 (T2G)--O -0.547975 2.753528 25 (EG)--O -0.521174 3.305236 26 (EG)--O -0.521174 3.305236 27 (T1U)--O -0.468716 3.305636 28 (T1U)--O -0.468716 3.305636 29 (T1U)--O -0.468716 3.305636 30 (T2U)--O -0.464533 3.348858 31 (T2U)--O -0.464533 3.348858 32 (T2U)--O -0.464533 3.348858 33 (T1G)--O -0.427405 3.631586 34 (T1G)--O -0.427405 3.631586 35 (T1G)--O -0.427405 3.631586 36 (A1G)--V -0.088621 5.324241 37 (T1U)--V 0.094252 4.831601 38 (T1U)--V 0.094252 4.831601 39 (T1U)--V 0.094252 4.831601 40 (A1G)--V 0.278322 1.704934 41 (T1U)--V 0.326219 1.946423 42 (T1U)--V 0.326219 1.946423 43 (T1U)--V 0.326219 1.946423 44 (T2G)--V 0.482354 2.980871 45 (T2G)--V 0.482354 2.980871 46 (T2G)--V 0.482354 2.980871 47 (EG)--V 0.873688 3.212833 48 (EG)--V 0.873688 3.212833 49 (EG)--V 1.056088 3.744430 50 (EG)--V 1.056088 3.744430 51 (T2G)--V 1.056494 4.072344 52 (T2G)--V 1.056494 4.072344 53 (T2G)--V 1.056494 4.072344 54 (T1U)--V 1.107593 4.139564 55 (T1U)--V 1.107593 4.139564 56 (T1U)--V 1.107593 4.139564 57 (A1G)--V 1.121664 4.176302 58 (T2U)--V 1.150452 4.430506 59 (T2U)--V 1.150452 4.430506 60 (T2U)--V 1.150452 4.430506 61 (T1G)--V 1.367453 4.336126 62 (T1G)--V 1.367453 4.336126 63 (T1G)--V 1.367453 4.336126 64 (EG)--V 1.381439 3.153696 65 (EG)--V 1.381439 3.153696 66 (T1U)--V 1.474432 3.826936 67 (T1U)--V 1.474432 3.826936 68 (T1U)--V 1.474432 3.826936 69 (T2U)--V 1.642753 2.756007 70 (T2U)--V 1.642753 2.756007 71 (T2U)--V 1.642753 2.756007 72 (A2U)--V 1.678575 2.703452 73 (T2G)--V 1.783439 2.834695 74 (T2G)--V 1.783439 2.834695 75 (T2G)--V 1.783439 2.834695 76 (EU)--V 1.813230 2.849707 77 (EU)--V 1.813230 2.849707 78 (EG)--V 1.899632 3.564479 79 (EG)--V 1.899632 3.564479 80 (A2G)--V 1.916468 2.965388 81 (T2U)--V 1.958829 3.242455 82 (T2U)--V 1.958829 3.242455 83 (T2U)--V 1.958829 3.242455 84 (T1U)--V 1.965216 3.829653 85 (T1U)--V 1.965216 3.829653 86 (T1U)--V 1.965216 3.829653 87 (T1G)--V 2.013405 3.619594 88 (T1G)--V 2.013405 3.619594 89 (T1G)--V 2.013405 3.619594 90 (T2G)--V 2.043056 3.408718 91 (T2G)--V 2.043056 3.408718 92 (T2G)--V 2.043056 3.408718 93 (T1U)--V 2.050973 4.071634 94 (T1U)--V 2.050973 4.071634 95 (T1U)--V 2.050973 4.071634 96 (A1G)--V 2.301249 4.822027 97 (A1G)--V 2.469245 6.364776 98 (T1U)--V 2.494832 6.025493 99 (T1U)--V 2.494832 6.025493 100 (T1U)--V 2.494832 6.025493 101 (EG)--V 3.009323 5.744964 102 (EG)--V 3.009323 5.744964 103 (EG)--V 3.936857 10.808173 104 (EG)--V 3.936857 10.808173 105 (A1G)--V 4.267832 11.600927 106 (T1U)--V 4.865439 13.861642 107 (T1U)--V 4.865439 13.861642 108 (T1U)--V 4.865439 13.861642 109 (A1G)--V 6.024488 16.867187 Total kinetic energy from orbitals= 9.912500314947D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402320/Gau-29328.EIn" output file "/scratch/webmo-13362/402320/Gau-29328.EOu" message file "/scratch/webmo-13362/402320/Gau-29328.EMs" fchk file "/scratch/webmo-13362/402320/Gau-29328.EFC" mat. el file "/scratch/webmo-13362/402320/Gau-29328.EUF" Writing Wrt12E file "/scratch/webmo-13362/402320/Gau-29328.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 5995 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: SF6 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.37055 2 S 1 s Cor( 2s) 1.99999 -9.31234 3 S 1 s Val( 3s) 1.06640 -0.61867 4 S 1 s Ryd( 4s) 0.00198 1.15589 5 S 1 s Ryd( 5s) 0.00000 4.06254 6 S 1 px Cor( 2p) 1.99998 -6.30491 7 S 1 px Val( 3p) 0.63977 -0.22146 8 S 1 px Ryd( 4p) 0.01549 0.40945 9 S 1 py Cor( 2p) 1.99998 -6.30491 10 S 1 py Val( 3p) 0.63977 -0.22146 11 S 1 py Ryd( 4p) 0.01549 0.40945 12 S 1 pz Cor( 2p) 1.99998 -6.30491 13 S 1 pz Val( 3p) 0.63977 -0.22146 14 S 1 pz Ryd( 4p) 0.01549 0.40945 15 S 1 dxy Ryd( 3d) 0.02629 0.66760 16 S 1 dxz Ryd( 3d) 0.02629 0.66760 17 S 1 dyz Ryd( 3d) 0.02629 0.66760 18 S 1 dx2y2 Ryd( 3d) 0.03896 1.01363 19 S 1 dz2 Ryd( 3d) 0.03896 1.01363 20 F 2 s Cor( 1s) 2.00000 -24.76760 21 F 2 s Val( 2s) 1.91876 -1.15249 22 F 2 s Ryd( 3s) 0.00049 2.90256 23 F 2 s Ryd( 4s) 0.00028 2.98769 24 F 2 px Val( 2p) 1.96033 -0.46959 25 F 2 px Ryd( 3p) 0.00039 1.34117 26 F 2 py Val( 2p) 1.96033 -0.46959 27 F 2 py Ryd( 3p) 0.00039 1.34117 28 F 2 pz Val( 2p) 1.61760 -0.49155 29 F 2 pz Ryd( 3p) 0.00021 1.91767 30 F 2 dxy Ryd( 3d) 0.00007 1.77369 31 F 2 dxz Ryd( 3d) 0.00260 1.85973 32 F 2 dyz Ryd( 3d) 0.00260 1.85973 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.82671 34 F 2 dz2 Ryd( 3d) 0.00407 2.28971 35 F 3 s Cor( 1s) 2.00000 -24.76760 36 F 3 s Val( 2s) 1.91876 -1.15249 37 F 3 s Ryd( 3s) 0.00049 2.90256 38 F 3 s Ryd( 4s) 0.00028 2.98769 39 F 3 px Val( 2p) 1.96033 -0.46959 40 F 3 px Ryd( 3p) 0.00039 1.34117 41 F 3 py Val( 2p) 1.61760 -0.49155 42 F 3 py Ryd( 3p) 0.00021 1.91767 43 F 3 pz Val( 2p) 1.96033 -0.46959 44 F 3 pz Ryd( 3p) 0.00039 1.34117 45 F 3 dxy Ryd( 3d) 0.00260 1.85973 46 F 3 dxz Ryd( 3d) 0.00007 1.77369 47 F 3 dyz Ryd( 3d) 0.00260 1.85973 48 F 3 dx2y2 Ryd( 3d) 0.00307 2.17396 49 F 3 dz2 Ryd( 3d) 0.00107 1.94246 50 F 4 s Cor( 1s) 2.00000 -24.76760 51 F 4 s Val( 2s) 1.91876 -1.15249 52 F 4 s Ryd( 3s) 0.00049 2.90256 53 F 4 s Ryd( 4s) 0.00028 2.98769 54 F 4 px Val( 2p) 1.61760 -0.49155 55 F 4 px Ryd( 3p) 0.00021 1.91767 56 F 4 py Val( 2p) 1.96033 -0.46959 57 F 4 py Ryd( 3p) 0.00039 1.34117 58 F 4 pz Val( 2p) 1.96033 -0.46959 59 F 4 pz Ryd( 3p) 0.00039 1.34117 60 F 4 dxy Ryd( 3d) 0.00260 1.85973 61 F 4 dxz Ryd( 3d) 0.00260 1.85973 62 F 4 dyz Ryd( 3d) 0.00007 1.77369 63 F 4 dx2y2 Ryd( 3d) 0.00307 2.17396 64 F 4 dz2 Ryd( 3d) 0.00107 1.94246 65 F 5 s Cor( 1s) 2.00000 -24.76760 66 F 5 s Val( 2s) 1.91876 -1.15249 67 F 5 s Ryd( 3s) 0.00049 2.90256 68 F 5 s Ryd( 4s) 0.00028 2.98769 69 F 5 px Val( 2p) 1.96033 -0.46959 70 F 5 px Ryd( 3p) 0.00039 1.34117 71 F 5 py Val( 2p) 1.96033 -0.46959 72 F 5 py Ryd( 3p) 0.00039 1.34117 73 F 5 pz Val( 2p) 1.61760 -0.49155 74 F 5 pz Ryd( 3p) 0.00021 1.91767 75 F 5 dxy Ryd( 3d) 0.00007 1.77369 76 F 5 dxz Ryd( 3d) 0.00260 1.85973 77 F 5 dyz Ryd( 3d) 0.00260 1.85973 78 F 5 dx2y2 Ryd( 3d) 0.00008 1.82671 79 F 5 dz2 Ryd( 3d) 0.00407 2.28971 80 F 6 s Cor( 1s) 2.00000 -24.76760 81 F 6 s Val( 2s) 1.91876 -1.15249 82 F 6 s Ryd( 3s) 0.00049 2.90256 83 F 6 s Ryd( 4s) 0.00028 2.98769 84 F 6 px Val( 2p) 1.61760 -0.49155 85 F 6 px Ryd( 3p) 0.00021 1.91767 86 F 6 py Val( 2p) 1.96033 -0.46959 87 F 6 py Ryd( 3p) 0.00039 1.34117 88 F 6 pz Val( 2p) 1.96033 -0.46959 89 F 6 pz Ryd( 3p) 0.00039 1.34117 90 F 6 dxy Ryd( 3d) 0.00260 1.85973 91 F 6 dxz Ryd( 3d) 0.00260 1.85973 92 F 6 dyz Ryd( 3d) 0.00007 1.77369 93 F 6 dx2y2 Ryd( 3d) 0.00307 2.17396 94 F 6 dz2 Ryd( 3d) 0.00107 1.94246 95 F 7 s Cor( 1s) 2.00000 -24.76760 96 F 7 s Val( 2s) 1.91876 -1.15249 97 F 7 s Ryd( 3s) 0.00049 2.90256 98 F 7 s Ryd( 4s) 0.00028 2.98769 99 F 7 px Val( 2p) 1.96033 -0.46959 100 F 7 px Ryd( 3p) 0.00039 1.34117 101 F 7 py Val( 2p) 1.61760 -0.49155 102 F 7 py Ryd( 3p) 0.00021 1.91767 103 F 7 pz Val( 2p) 1.96033 -0.46959 104 F 7 pz Ryd( 3p) 0.00039 1.34117 105 F 7 dxy Ryd( 3d) 0.00260 1.85973 106 F 7 dxz Ryd( 3d) 0.00007 1.77369 107 F 7 dyz Ryd( 3d) 0.00260 1.85973 108 F 7 dx2y2 Ryd( 3d) 0.00307 2.17396 109 F 7 dz2 Ryd( 3d) 0.00107 1.94246 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.80914 9.99993 2.98570 0.20523 13.19086 F 2 -0.46819 2.00000 7.45703 0.01117 9.46819 F 3 -0.46819 2.00000 7.45703 0.01117 9.46819 F 4 -0.46819 2.00000 7.45703 0.01117 9.46819 F 5 -0.46819 2.00000 7.45703 0.01117 9.46819 F 6 -0.46819 2.00000 7.45703 0.01117 9.46819 F 7 -0.46819 2.00000 7.45703 0.01117 9.46819 ==================================================================== * Total * 0.00000 21.99993 47.72785 0.27222 70.00000 Natural Population --------------------------------------------------------- Core 21.99993 ( 99.9997% of 22) Valence 47.72785 ( 99.4330% of 48) Natural Minimal Basis 69.72778 ( 99.6111% of 70) Natural Rydberg Basis 0.27222 ( 0.3889% of 70) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.07)3p( 1.92)3d( 0.16)4p( 0.05) F 2 [core]2s( 1.92)2p( 5.54)3d( 0.01) F 3 [core]2s( 1.92)2p( 5.54)3d( 0.01) F 4 [core]2s( 1.92)2p( 5.54)3d( 0.01) F 5 [core]2s( 1.92)2p( 5.54)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 68.60938 1.39062 11 5 0 19 1 5 2 2 1.71 68.60938 1.39062 11 5 0 19 1 5 3 2 1.55 66.79594 3.20406 11 0 0 24 0 4 4 2 1.90 68.60938 1.39062 11 5 0 19 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99993 (100.000% of 22) Valence Lewis 46.60946 ( 97.103% of 48) ================== ============================= Total Lewis 68.60938 ( 98.013% of 70) ----------------------------------------------------- Valence non-Lewis 1.15524 ( 1.650% of 70) Rydberg non-Lewis 0.23538 ( 0.336% of 70) ================== ============================= Total non-Lewis 1.39062 ( 1.987% of 70) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 12. (1.98844) LP ( 1) F 2 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3984 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0053 13. (1.96279) LP ( 2) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.7569 0.0009 -0.6526 -0.0008 0.0000 0.0000 0.0000 -0.0268 0.0231 0.0000 0.0000 14. (1.96279) LP ( 3) F 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.6526 0.0008 0.7569 0.0009 0.0000 0.0000 0.0000 -0.0231 -0.0268 0.0000 0.0000 15. (1.98844) LP ( 1) F 3 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 0.0000 0.0000 0.3984 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0026 16. (1.96279) LP ( 2) F 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 17. (1.96279) LP ( 3) F 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 -0.0354 0.0000 0.0000 18. (1.98844) LP ( 1) F 4 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 -0.3984 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0026 19. (1.96279) LP ( 2) F 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 20. (1.96279) LP ( 3) F 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0354 0.0000 0.0000 0.0000 21. (1.55198) LP ( 4) F 4 s( 15.86%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0043 0.0021 0.9159 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0436 -0.0252 22. (1.98844) LP ( 1) F 5 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.3984 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0053 23. (1.96279) LP ( 2) F 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 24. (1.96279) LP ( 3) F 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 25. (1.98844) LP ( 1) F 6 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 0.3984 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0026 26. (1.96279) LP ( 2) F 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 27. (1.96279) LP ( 3) F 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 -0.0354 0.0000 0.0000 0.0000 28. (1.98844) LP ( 1) F 7 s( 84.12%)p 0.19( 15.88%)d 0.00( 0.00%) 0.0000 0.9172 -0.0015 -0.0007 0.0000 0.0000 -0.3984 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0026 29. (1.96279) LP ( 2) F 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.7507 0.0009 0.0000 0.0000 -0.6597 -0.0008 0.0266 0.0000 -0.0233 0.0000 0.0000 30. (1.96279) LP ( 3) F 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.6597 0.0008 0.0000 0.0000 0.7507 0.0009 0.0233 0.0000 0.0266 0.0000 0.0000 31. (1.90671) BD ( 1) S 1- F 2 ( 21.08%) 0.4592* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.0000 0.0000 0.0000 0.7062 0.0353 0.0000 0.0000 0.0000 0.1763 0.4755 ( 78.92%) 0.8884* F 2 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 32. (1.90671) BD ( 1) S 1- F 3 ( 21.08%) 0.4592* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.7062 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3237 -0.3905 ( 78.92%) 0.8884* F 3 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 33. (1.90671) BD ( 1) S 1- F 5 ( 21.08%) 0.4592* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.7062 -0.0353 0.0000 0.0000 0.0000 0.1763 0.4755 ( 78.92%) 0.8884* F 5 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 34. (1.94651) BD ( 1) S 1- F 6 ( 23.38%) 0.4836* S 1 s( 10.68%)p 7.89( 84.26%)d 0.47( 5.05%) 0.0000 0.0000 0.3269 0.0014 0.0000 0.0000 0.9168 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1947 -0.1124 ( 76.62%) 0.8753* F 6 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 35. (1.90671) BD ( 1) S 1- F 7 ( 21.08%) 0.4592* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 -0.7062 -0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3237 -0.3905 ( 78.92%) 0.8884* F 7 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.9159 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 ---------------- non-Lewis ---------------------------------------------------- 36. (0.22403) BD*( 1) S 1- F 2 ( 78.92%) 0.8884* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.0000 0.0000 0.0000 0.7062 0.0353 0.0000 0.0000 0.0000 0.1763 0.4755 ( 21.08%) -0.4592* F 2 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 37. (0.22403) BD*( 1) S 1- F 3 ( 78.92%) 0.8884* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.7062 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3237 -0.3905 ( 21.08%) -0.4592* F 3 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 38. (0.22403) BD*( 1) S 1- F 5 ( 78.92%) 0.8884* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.7062 -0.0353 0.0000 0.0000 0.0000 0.1763 0.4755 ( 21.08%) -0.4592* F 5 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 39. (0.25911) BD*( 1) S 1- F 6 ( 76.62%) 0.8753* S 1 s( 10.68%)p 7.89( 84.26%)d 0.47( 5.05%) 0.0000 0.0000 0.3269 0.0014 0.0000 0.0000 0.9168 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1947 -0.1124 ( 23.38%) -0.4836* F 6 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 -0.9159 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 40. (0.22403) BD*( 1) S 1- F 7 ( 78.92%) 0.8884* S 1 s( 22.13%)p 2.36( 52.15%)d 1.16( 25.72%) 0.0000 0.0000 0.4704 0.0020 0.0000 0.0000 -0.1465 -0.0073 0.0000 -0.7062 -0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3237 -0.3905 ( 21.08%) -0.4592* F 7 s( 15.85%)p 5.29( 83.89%)d 0.02( 0.25%) 0.0000 0.3982 0.0006 0.0004 0.0000 0.0000 0.9159 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 41. (0.09100) RY ( 1) S 1 s( 0.81%)p10.29( 8.29%)d99.99( 90.90%) 0.0000 0.0000 0.0897 -0.0042 0.0000 0.0000 -0.2706 0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8257 -0.4767 42. (0.02629) 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 0.0000 1.0000 0.0000 0.0000 0.0000 43. (0.02629) RY ( 3) 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 44. (0.02629) 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 1.0000 0.0000 0.0000 0.0000 0.0000 45. (0.01705) RY ( 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 -0.0500 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.01705) 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 -0.0500 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 47. (0.01611) RY ( 7) S 1 s( 0.01%)p99.99( 98.84%)d99.99( 1.15%) 0.0000 0.0000 0.0101 -0.0032 0.0000 0.0000 0.0198 -0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0929 -0.0536 48. (0.00200) RY ( 8) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0039 1.0000 0.0000 0.0000 -0.0012 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0024 49. (0.00000) RY ( 9) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 50. (0.00056) RY ( 1) F 2 s( 78.26%)p 0.28( 21.58%)d 0.00( 0.16%) 0.0000 0.0006 0.8473 0.2543 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4645 0.0000 0.0000 0.0000 0.0000 -0.0400 51. (0.00050) RY ( 2) F 2 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4931 0.0000 0.0000 0.0000 52. (0.00050) RY ( 3) F 2 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 -0.4931 0.0000 0.0000 53. (0.00043) RY ( 4) F 2 s( 70.37%)p 0.18( 12.93%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3989 0.7379 0.0000 0.0000 0.0000 0.0000 0.0179 -0.3591 0.0000 0.0000 0.0000 0.0000 0.4088 54. (0.00008) RY ( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00007) RY ( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00003) RY ( 7) F 2 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 57. (0.00003) RY ( 8) F 2 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 58. (0.00002) RY ( 9) F 2 s( 10.71%)p 2.63( 28.12%)d 5.71( 61.17%) 59. (0.00001) RY (10) F 2 s( 40.69%)p 0.92( 37.60%)d 0.53( 21.71%) 60. (0.00056) RY ( 1) F 3 s( 78.26%)p 0.28( 21.58%)d 0.00( 0.16%) 0.0000 0.0006 0.8473 0.2543 0.0000 0.0000 -0.0030 -0.4645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0200 61. (0.00050) RY ( 2) F 3 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 -0.4931 0.0000 0.0000 0.0000 0.0000 62. (0.00050) RY ( 3) F 3 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 -0.4931 0.0000 0.0000 63. (0.00043) RY ( 4) F 3 s( 70.37%)p 0.18( 12.93%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3989 0.7379 0.0000 0.0000 0.0179 -0.3591 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3540 -0.2044 64. (0.00008) RY ( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00007) RY ( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00003) RY ( 7) F 3 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 67. (0.00003) RY ( 8) F 3 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 68. (0.00002) RY ( 9) F 3 s( 10.71%)p 2.63( 28.12%)d 5.71( 61.17%) 69. (0.00001) RY (10) F 3 s( 40.69%)p 0.92( 37.60%)d 0.53( 21.71%) 70. (0.00053) RY ( 1) F 4 s( 80.04%)p 0.24( 19.49%)d 0.01( 0.47%) 0.0000 -0.0008 0.8703 0.2071 0.0000 0.4415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0342 71. (0.00050) RY ( 2) F 4 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.4931 0.0000 0.0000 0.0000 0.0000 72. (0.00050) RY ( 3) F 4 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.4931 0.0000 0.0000 0.0000 73. (0.00043) RY ( 4) F 4 s( 68.52%)p 0.22( 15.11%)d 0.24( 16.38%) 0.0000 -0.0074 -0.3443 0.7527 -0.0187 0.3882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3505 -0.2023 74. (0.00008) RY ( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00007) RY ( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00003) RY ( 7) F 4 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 77. (0.00003) RY ( 8) F 4 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 78. (0.00002) RY ( 9) F 4 s( 10.84%)p 2.59( 28.07%)d 5.64( 61.10%) 79. (0.00001) RY (10) F 4 s( 40.63%)p 0.92( 37.57%)d 0.54( 21.80%) 80. (0.00056) RY ( 1) F 5 s( 78.26%)p 0.28( 21.58%)d 0.00( 0.16%) 0.0000 0.0006 0.8473 0.2543 0.0000 0.0000 0.0000 0.0000 0.0030 0.4645 0.0000 0.0000 0.0000 0.0000 -0.0400 81. (0.00050) RY ( 2) F 5 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 0.0000 0.4931 0.0000 0.0000 0.0000 82. (0.00050) RY ( 3) F 5 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 0.4931 0.0000 0.0000 83. (0.00043) RY ( 4) F 5 s( 70.37%)p 0.18( 12.93%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3989 0.7379 0.0000 0.0000 0.0000 0.0000 -0.0179 0.3591 0.0000 0.0000 0.0000 0.0000 0.4088 84. (0.00008) RY ( 5) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00007) RY ( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.00003) RY ( 7) F 5 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 87. (0.00003) RY ( 8) F 5 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 88. (0.00002) RY ( 9) F 5 s( 10.71%)p 2.63( 28.12%)d 5.71( 61.17%) 89. (0.00001) RY (10) F 5 s( 40.69%)p 0.92( 37.60%)d 0.53( 21.71%) 90. (0.00056) RY ( 1) F 6 s( 78.26%)p 0.28( 21.58%)d 0.00( 0.16%) 0.0000 0.0006 0.8473 0.2543 -0.0030 -0.4645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0200 91. (0.00050) RY ( 2) F 6 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 -0.4931 0.0000 0.0000 0.0000 0.0000 92. (0.00050) RY ( 3) F 6 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 -0.4931 0.0000 0.0000 0.0000 93. (0.00043) RY ( 4) F 6 s( 70.37%)p 0.18( 12.93%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3989 0.7379 0.0179 -0.3591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 -0.2044 94. (0.00008) RY ( 5) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.00007) RY ( 6) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 96. (0.00003) RY ( 7) F 6 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 97. (0.00003) RY ( 8) F 6 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 98. (0.00002) RY ( 9) F 6 s( 10.71%)p 2.63( 28.12%)d 5.71( 61.17%) 99. (0.00001) RY (10) F 6 s( 40.69%)p 0.92( 37.60%)d 0.53( 21.71%) 100. (0.00056) RY ( 1) F 7 s( 78.26%)p 0.28( 21.58%)d 0.00( 0.16%) 0.0000 0.0006 0.8473 0.2543 0.0000 0.0000 0.0030 0.4645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0200 101. (0.00050) RY ( 2) F 7 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.0000 0.0000 0.4931 0.0000 0.0000 0.0000 0.0000 102. (0.00050) RY ( 3) F 7 s( 0.00%)p 1.00( 75.68%)d 0.32( 24.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8698 0.0000 0.0000 0.4931 0.0000 0.0000 103. (0.00043) RY ( 4) F 7 s( 70.37%)p 0.18( 12.93%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3989 0.7379 0.0000 0.0000 -0.0179 0.3591 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3540 -0.2044 104. (0.00008) RY ( 5) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 105. (0.00007) RY ( 6) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 106. (0.00003) RY ( 7) F 7 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 107. (0.00003) RY ( 8) F 7 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 108. (0.00002) RY ( 9) F 7 s( 10.71%)p 2.63( 28.12%)d 5.71( 61.17%) 109. (0.00001) RY (10) F 7 s( 40.69%)p 0.92( 37.60%)d 0.53( 21.71%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 2) F 2 -- -- 90.3 319.2 -- -- -- -- 14. LP ( 3) F 2 -- -- 90.3 229.2 -- -- -- -- 16. LP ( 2) F 3 -- -- 90.0 180.3 -- -- -- -- 17. LP ( 3) F 3 -- -- 0.3 270.0 -- -- -- -- 19. LP ( 2) F 4 -- -- 90.0 270.3 -- -- -- -- 20. LP ( 3) F 4 -- -- 179.7 0.0 -- -- -- -- 21. LP ( 4) F 4 -- -- 90.0 180.0 -- -- -- -- 23. LP ( 2) F 5 -- -- 89.7 0.0 -- -- -- -- 24. LP ( 3) F 5 -- -- 89.7 270.0 -- -- -- -- 26. LP ( 2) F 6 -- -- 90.0 90.3 -- -- -- -- 27. LP ( 3) F 6 -- -- 0.3 180.0 -- -- -- -- 29. LP ( 2) F 7 -- -- 131.3 0.4 -- -- -- -- 30. LP ( 3) F 7 -- -- 41.3 0.4 -- -- -- -- 31. BD ( 1) S 1- F 2 0.0 0.0 4.4 180.0 4.4 -- -- -- 32. BD ( 1) S 1- F 3 90.0 90.0 90.0 94.4 4.4 -- -- -- 33. BD ( 1) S 1- F 5 180.0 0.0 175.6 180.0 4.4 -- -- -- 35. BD ( 1) S 1- F 7 90.0 270.0 90.0 265.6 4.4 -- -- -- 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 12. LP ( 1) F 2 38. BD*( 1) S 1- F 5 6.50 1.22 0.080 12. LP ( 1) F 2 46. RY ( 6) S 1 4.03 1.43 0.068 13. LP ( 2) F 2 37. BD*( 1) S 1- F 3 3.21 0.67 0.041 13. LP ( 2) F 2 39. BD*( 1) S 1- F 6 6.06 0.51 0.050 13. LP ( 2) F 2 40. BD*( 1) S 1- F 7 1.22 0.67 0.026 13. LP ( 2) F 2 42. RY ( 2) S 1 2.67 1.14 0.049 13. LP ( 2) F 2 43. RY ( 3) S 1 1.98 1.14 0.042 14. LP ( 3) F 2 37. BD*( 1) S 1- F 3 1.92 0.67 0.032 14. LP ( 3) F 2 39. BD*( 1) S 1- F 6 4.51 0.51 0.043 14. LP ( 3) F 2 40. BD*( 1) S 1- F 7 3.91 0.67 0.046 14. LP ( 3) F 2 42. RY ( 2) S 1 1.98 1.14 0.042 14. LP ( 3) F 2 43. RY ( 3) S 1 2.67 1.14 0.049 15. LP ( 1) F 3 40. BD*( 1) S 1- F 7 6.50 1.22 0.080 15. LP ( 1) F 3 45. RY ( 5) S 1 4.03 1.43 0.068 16. LP ( 2) F 3 39. BD*( 1) S 1- F 6 10.57 0.51 0.065 16. LP ( 2) F 3 41. RY ( 1) S 1 0.51 1.38 0.024 16. LP ( 2) F 3 44. RY ( 4) S 1 4.65 1.14 0.065 16. LP ( 2) F 3 47. RY ( 7) S 1 0.52 0.89 0.019 17. LP ( 3) F 3 36. BD*( 1) S 1- F 2 4.93 0.67 0.051 17. LP ( 3) F 3 38. BD*( 1) S 1- F 5 4.93 0.67 0.051 17. LP ( 3) F 3 43. RY ( 3) S 1 4.65 1.14 0.065 17. LP ( 3) F 3 46. RY ( 6) S 1 0.67 0.88 0.022 22. LP ( 1) F 5 36. BD*( 1) S 1- F 2 6.50 1.22 0.080 22. LP ( 1) F 5 46. RY ( 6) S 1 4.03 1.43 0.068 23. LP ( 2) F 5 39. BD*( 1) S 1- F 6 10.57 0.51 0.065 23. LP ( 2) F 5 41. RY ( 1) S 1 0.51 1.38 0.024 23. LP ( 2) F 5 42. RY ( 2) S 1 4.65 1.14 0.065 23. LP ( 2) F 5 47. RY ( 7) S 1 0.52 0.89 0.019 24. LP ( 3) F 5 37. BD*( 1) S 1- F 3 4.93 0.67 0.051 24. LP ( 3) F 5 40. BD*( 1) S 1- F 7 4.93 0.67 0.051 24. LP ( 3) F 5 43. RY ( 3) S 1 4.65 1.14 0.065 24. LP ( 3) F 5 45. RY ( 5) S 1 0.67 0.88 0.022 25. LP ( 1) F 6 41. RY ( 1) S 1 0.55 1.93 0.029 25. LP ( 1) F 6 47. RY ( 7) S 1 3.67 1.44 0.065 26. LP ( 2) F 6 37. BD*( 1) S 1- F 3 4.93 0.67 0.051 26. LP ( 2) F 6 40. BD*( 1) S 1- F 7 4.93 0.67 0.051 26. LP ( 2) F 6 44. RY ( 4) S 1 4.65 1.14 0.065 26. LP ( 2) F 6 45. RY ( 5) S 1 0.67 0.88 0.022 27. LP ( 3) F 6 36. BD*( 1) S 1- F 2 4.93 0.67 0.051 27. LP ( 3) F 6 38. BD*( 1) S 1- F 5 4.93 0.67 0.051 27. LP ( 3) F 6 42. RY ( 2) S 1 4.65 1.14 0.065 27. LP ( 3) F 6 46. RY ( 6) S 1 0.67 0.88 0.022 28. LP ( 1) F 7 37. BD*( 1) S 1- F 3 6.50 1.22 0.080 28. LP ( 1) F 7 45. RY ( 5) S 1 4.03 1.43 0.068 29. LP ( 2) F 7 36. BD*( 1) S 1- F 2 3.26 0.67 0.042 29. LP ( 2) F 7 38. BD*( 1) S 1- F 5 1.26 0.67 0.026 29. LP ( 2) F 7 39. BD*( 1) S 1- F 6 5.96 0.51 0.049 29. LP ( 2) F 7 43. RY ( 3) S 1 2.03 1.14 0.043 29. LP ( 2) F 7 44. RY ( 4) S 1 2.63 1.14 0.049 30. LP ( 3) F 7 36. BD*( 1) S 1- F 2 1.87 0.67 0.032 30. LP ( 3) F 7 38. BD*( 1) S 1- F 5 3.87 0.67 0.045 30. LP ( 3) F 7 39. BD*( 1) S 1- F 6 4.60 0.51 0.043 30. LP ( 3) F 7 43. RY ( 3) S 1 2.63 1.14 0.049 30. LP ( 3) F 7 44. RY ( 4) S 1 2.03 1.14 0.043 31. BD ( 1) S 1- F 2 36. BD*( 1) S 1- F 2 1.10 1.01 0.030 31. BD ( 1) S 1- F 2 37. BD*( 1) S 1- F 3 45.41 1.01 0.191 31. BD ( 1) S 1- F 2 38. BD*( 1) S 1- F 5 24.15 1.01 0.139 31. BD ( 1) S 1- F 2 39. BD*( 1) S 1- F 6 7.57 0.85 0.071 31. BD ( 1) S 1- F 2 40. BD*( 1) S 1- F 7 45.41 1.01 0.191 31. BD ( 1) S 1- F 2 60. RY ( 1) F 3 0.59 3.86 0.043 31. BD ( 1) S 1- F 2 100. RY ( 1) F 7 0.59 3.86 0.043 32. BD ( 1) S 1- F 3 36. BD*( 1) S 1- F 2 45.41 1.01 0.191 32. BD ( 1) S 1- F 3 37. BD*( 1) S 1- F 3 1.10 1.01 0.030 32. BD ( 1) S 1- F 3 38. BD*( 1) S 1- F 5 45.41 1.01 0.191 32. BD ( 1) S 1- F 3 39. BD*( 1) S 1- F 6 7.57 0.85 0.071 32. BD ( 1) S 1- F 3 40. BD*( 1) S 1- F 7 24.15 1.01 0.139 32. BD ( 1) S 1- F 3 50. RY ( 1) F 2 0.59 3.86 0.043 32. BD ( 1) S 1- F 3 80. RY ( 1) F 5 0.59 3.86 0.043 33. BD ( 1) S 1- F 5 36. BD*( 1) S 1- F 2 24.15 1.01 0.139 33. BD ( 1) S 1- F 5 37. BD*( 1) S 1- F 3 45.41 1.01 0.191 33. BD ( 1) S 1- F 5 38. BD*( 1) S 1- F 5 1.10 1.01 0.030 33. BD ( 1) S 1- F 5 39. BD*( 1) S 1- F 6 7.57 0.85 0.071 33. BD ( 1) S 1- F 5 40. BD*( 1) S 1- F 7 45.41 1.01 0.191 33. BD ( 1) S 1- F 5 60. RY ( 1) F 3 0.59 3.86 0.043 33. BD ( 1) S 1- F 5 100. RY ( 1) F 7 0.59 3.86 0.043 34. BD ( 1) S 1- F 6 36. BD*( 1) S 1- F 2 4.64 1.05 0.062 34. BD ( 1) S 1- F 6 37. BD*( 1) S 1- F 3 4.64 1.05 0.062 34. BD ( 1) S 1- F 6 38. BD*( 1) S 1- F 5 4.64 1.05 0.062 34. BD ( 1) S 1- F 6 39. BD*( 1) S 1- F 6 1.42 0.89 0.032 34. BD ( 1) S 1- F 6 40. BD*( 1) S 1- F 7 4.64 1.05 0.062 34. BD ( 1) S 1- F 6 41. RY ( 1) S 1 3.38 1.76 0.069 35. BD ( 1) S 1- F 7 36. BD*( 1) S 1- F 2 45.41 1.01 0.191 35. BD ( 1) S 1- F 7 37. BD*( 1) S 1- F 3 24.15 1.01 0.139 35. BD ( 1) S 1- F 7 38. BD*( 1) S 1- F 5 45.41 1.01 0.191 35. BD ( 1) S 1- F 7 39. BD*( 1) S 1- F 6 7.57 0.85 0.071 35. BD ( 1) S 1- F 7 40. BD*( 1) S 1- F 7 1.10 1.01 0.030 35. BD ( 1) S 1- F 7 50. RY ( 1) F 2 0.59 3.86 0.043 35. BD ( 1) S 1- F 7 80. RY ( 1) F 5 0.59 3.86 0.043 from unit 1 to unit 2 16. LP ( 2) F 3 70. RY ( 1) F 4 0.08 3.57 0.015 16. LP ( 2) F 3 71. RY ( 2) F 4 0.06 2.02 0.010 16. LP ( 2) F 3 73. RY ( 4) F 4 0.05 3.22 0.012 23. LP ( 2) F 5 70. RY ( 1) F 4 0.08 3.57 0.015 23. LP ( 2) F 5 72. RY ( 3) F 4 0.06 2.02 0.010 23. LP ( 2) F 5 73. RY ( 4) F 4 0.05 3.22 0.012 25. LP ( 1) F 6 73. RY ( 4) F 4 0.06 3.77 0.013 31. BD ( 1) S 1- F 2 70. RY ( 1) F 4 0.26 3.90 0.028 32. BD ( 1) S 1- F 3 70. RY ( 1) F 4 0.26 3.90 0.028 33. BD ( 1) S 1- F 5 70. RY ( 1) F 4 0.26 3.90 0.028 34. BD ( 1) S 1- F 6 70. RY ( 1) F 4 0.29 3.95 0.030 35. BD ( 1) S 1- F 7 70. RY ( 1) F 4 0.26 3.90 0.028 from unit 2 to unit 1 18. LP ( 1) F 4 36. BD*( 1) S 1- F 2 1.99 1.22 0.044 18. LP ( 1) F 4 37. BD*( 1) S 1- F 3 1.99 1.22 0.044 18. LP ( 1) F 4 38. BD*( 1) S 1- F 5 1.99 1.22 0.044 18. LP ( 1) F 4 39. BD*( 1) S 1- F 6 16.12 1.06 0.117 18. LP ( 1) F 4 40. BD*( 1) S 1- F 7 1.99 1.22 0.044 18. LP ( 1) F 4 41. RY ( 1) S 1 2.79 1.93 0.066 18. LP ( 1) F 4 47. RY ( 7) S 1 3.24 1.44 0.061 18. LP ( 1) F 4 48. RY ( 8) S 1 0.37 2.18 0.026 19. LP ( 2) F 4 37. BD*( 1) S 1- F 3 4.93 0.67 0.051 19. LP ( 2) F 4 40. BD*( 1) S 1- F 7 4.93 0.67 0.051 19. LP ( 2) F 4 44. RY ( 4) S 1 4.65 1.14 0.065 19. LP ( 2) F 4 45. RY ( 5) S 1 0.67 0.88 0.022 19. LP ( 2) F 4 60. RY ( 1) F 3 0.07 3.52 0.014 19. LP ( 2) F 4 61. RY ( 2) F 3 0.06 2.02 0.010 19. LP ( 2) F 4 63. RY ( 4) F 3 0.06 3.26 0.013 19. LP ( 2) F 4 100. RY ( 1) F 7 0.07 3.52 0.014 19. LP ( 2) F 4 101. RY ( 2) F 7 0.06 2.02 0.010 19. LP ( 2) F 4 103. RY ( 4) F 7 0.06 3.26 0.013 20. LP ( 3) F 4 36. BD*( 1) S 1- F 2 4.93 0.67 0.051 20. LP ( 3) F 4 38. BD*( 1) S 1- F 5 4.93 0.67 0.051 20. LP ( 3) F 4 42. RY ( 2) S 1 4.65 1.14 0.065 20. LP ( 3) F 4 46. RY ( 6) S 1 0.67 0.88 0.022 20. LP ( 3) F 4 50. RY ( 1) F 2 0.07 3.52 0.014 20. LP ( 3) F 4 51. RY ( 2) F 2 0.06 2.02 0.010 20. LP ( 3) F 4 53. RY ( 4) F 2 0.06 3.26 0.013 20. LP ( 3) F 4 80. RY ( 1) F 5 0.07 3.52 0.014 20. LP ( 3) F 4 81. RY ( 2) F 5 0.06 2.02 0.010 20. LP ( 3) F 4 83. RY ( 4) F 5 0.06 3.26 0.013 21. LP ( 4) F 4 36. BD*( 1) S 1- F 2 24.59 0.82 0.127 21. LP ( 4) F 4 37. BD*( 1) S 1- F 3 24.59 0.82 0.127 21. LP ( 4) F 4 38. BD*( 1) S 1- F 5 24.59 0.82 0.127 21. LP ( 4) F 4 39. BD*( 1) S 1- F 6 62.40 0.66 0.181 21. LP ( 4) F 4 40. BD*( 1) S 1- F 7 24.59 0.82 0.127 21. LP ( 4) F 4 41. RY ( 1) S 1 45.05 1.53 0.234 21. LP ( 4) F 4 47. RY ( 7) S 1 0.49 1.04 0.020 21. LP ( 4) F 4 49. RY ( 9) S 1 0.23 4.68 0.030 21. LP ( 4) F 4 57. RY ( 8) F 2 0.11 2.27 0.014 21. LP ( 4) F 4 67. RY ( 8) F 3 0.11 2.27 0.014 21. LP ( 4) F 4 87. RY ( 8) F 5 0.11 2.27 0.014 21. LP ( 4) F 4 90. RY ( 1) F 6 0.20 3.67 0.024 21. LP ( 4) F 4 93. RY ( 4) F 6 0.13 3.41 0.019 21. LP ( 4) F 4 107. RY ( 8) F 7 0.11 2.27 0.014 within unit 2 21. LP ( 4) F 4 70. RY ( 1) F 4 0.61 3.72 0.043 21. LP ( 4) F 4 78. RY ( 9) F 4 0.67 2.26 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F5S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.37055 2. CR ( 2) S 1 1.99999 -9.31234 3. CR ( 3) S 1 1.99998 -6.30491 4. CR ( 4) S 1 1.99998 -6.30491 5. CR ( 5) S 1 1.99998 -6.30491 6. CR ( 1) F 2 2.00000 -24.76760 7. CR ( 1) F 3 2.00000 -24.76760 9. CR ( 1) F 5 2.00000 -24.76760 10. CR ( 1) F 6 2.00000 -24.76760 11. CR ( 1) F 7 2.00000 -24.76760 12. LP ( 1) F 2 1.98844 -1.02554 38(v),46(v) 13. LP ( 2) F 2 1.96279 -0.47122 39(v),37(v),42(v),43(v) 40(v) 14. LP ( 3) F 2 1.96279 -0.47122 39(v),40(v),43(v),42(v) 37(v) 15. LP ( 1) F 3 1.98844 -1.02554 40(v),45(v) 16. LP ( 2) F 3 1.96279 -0.47122 39(v),44(v),47(v),41(v) 70(r),71(r),73(r) 17. LP ( 3) F 3 1.96279 -0.47122 36(v),38(v),43(v),46(v) 22. LP ( 1) F 5 1.98844 -1.02554 36(v),46(v) 23. LP ( 2) F 5 1.96279 -0.47122 39(v),42(v),47(v),41(v) 70(r),72(r),73(r) 24. LP ( 3) F 5 1.96279 -0.47122 37(v),40(v),43(v),45(v) 25. LP ( 1) F 6 1.98844 -1.02554 47(v),41(v),73(r) 26. LP ( 2) F 6 1.96279 -0.47122 37(v),40(v),44(v),45(v) 27. LP ( 3) F 6 1.96279 -0.47122 36(v),38(v),42(v),46(v) 28. LP ( 1) F 7 1.98844 -1.02554 37(v),45(v) 29. LP ( 2) F 7 1.96279 -0.47122 39(v),36(v),44(v),43(v) 38(v) 30. LP ( 3) F 7 1.96279 -0.47122 39(v),38(v),43(v),44(v) 36(v) 31. BD ( 1) S 1- F 2 1.90671 -0.80928 37(g),40(g),38(g),39(g) 36(g),60(v),100(v),70(r) 32. BD ( 1) S 1- F 3 1.90671 -0.80928 36(g),38(g),40(g),39(g) 37(g),50(v),80(v),70(r) 33. BD ( 1) S 1- F 5 1.90671 -0.80928 37(g),40(g),36(g),39(g) 38(g),60(v),100(v),70(r) 34. BD ( 1) S 1- F 6 1.94651 -0.85703 36(g),37(g),38(g),40(g) 41(g),39(g),70(r) 35. BD ( 1) S 1- F 7 1.90671 -0.80928 36(g),38(g),37(g),39(g) 40(g),50(v),80(v),70(r) ------ non-Lewis ---------------------------------- 36. BD*( 1) S 1- F 2 0.22403 0.19739 37. BD*( 1) S 1- F 3 0.22403 0.19739 38. BD*( 1) S 1- F 5 0.22403 0.19739 39. BD*( 1) S 1- F 6 0.25911 0.03608 40. BD*( 1) S 1- F 7 0.22403 0.19739 41. RY ( 1) S 1 0.09100 0.90392 42. RY ( 2) S 1 0.02629 0.66760 43. RY ( 3) S 1 0.02629 0.66760 44. RY ( 4) S 1 0.02629 0.66760 45. RY ( 5) S 1 0.01705 0.40723 46. RY ( 6) S 1 0.01705 0.40723 47. RY ( 7) S 1 0.01611 0.41580 48. RY ( 8) S 1 0.00200 1.15655 49. RY ( 9) S 1 0.00000 4.06254 50. RY ( 1) F 2 0.00056 3.05315 51. RY ( 2) F 2 0.00050 1.55282 52. RY ( 3) F 2 0.00050 1.55282 53. RY ( 4) F 2 0.00043 2.78911 54. RY ( 5) F 2 0.00008 1.82671 55. RY ( 6) F 2 0.00007 1.77369 56. RY ( 7) F 2 0.00003 1.64971 57. RY ( 8) F 2 0.00003 1.64971 58. RY ( 9) F 2 0.00002 1.63611 59. RY (10) F 2 0.00001 2.62200 60. RY ( 1) F 3 0.00056 3.05315 61. RY ( 2) F 3 0.00050 1.55282 62. RY ( 3) F 3 0.00050 1.55282 63. RY ( 4) F 3 0.00043 2.78911 64. RY ( 5) F 3 0.00008 1.82671 65. RY ( 6) F 3 0.00007 1.77369 66. RY ( 7) F 3 0.00003 1.64971 67. RY ( 8) F 3 0.00003 1.64971 68. RY ( 9) F 3 0.00002 1.63611 69. RY (10) F 3 0.00001 2.62200 80. RY ( 1) F 5 0.00056 3.05315 81. RY ( 2) F 5 0.00050 1.55282 82. RY ( 3) F 5 0.00050 1.55282 83. RY ( 4) F 5 0.00043 2.78911 84. RY ( 5) F 5 0.00008 1.82671 85. RY ( 6) F 5 0.00007 1.77369 86. RY ( 7) F 5 0.00003 1.64971 87. RY ( 8) F 5 0.00003 1.64971 88. RY ( 9) F 5 0.00002 1.63611 89. RY (10) F 5 0.00001 2.62200 90. RY ( 1) F 6 0.00056 3.05315 91. RY ( 2) F 6 0.00050 1.55282 92. RY ( 3) F 6 0.00050 1.55282 93. RY ( 4) F 6 0.00043 2.78911 94. RY ( 5) F 6 0.00008 1.82671 95. RY ( 6) F 6 0.00007 1.77369 96. RY ( 7) F 6 0.00003 1.64971 97. RY ( 8) F 6 0.00003 1.64971 98. RY ( 9) F 6 0.00002 1.63611 99. RY (10) F 6 0.00001 2.62200 100. RY ( 1) F 7 0.00056 3.05315 101. RY ( 2) F 7 0.00050 1.55282 102. RY ( 3) F 7 0.00050 1.55282 103. RY ( 4) F 7 0.00043 2.78911 104. RY ( 5) F 7 0.00008 1.82671 105. RY ( 6) F 7 0.00007 1.77369 106. RY ( 7) F 7 0.00003 1.64971 107. RY ( 8) F 7 0.00003 1.64971 108. RY ( 9) F 7 0.00002 1.63611 109. RY (10) F 7 0.00001 2.62200 ------------------------------- Total Lewis 59.14338 ( 97.7063%) Valence non-Lewis 1.15524 ( 1.9085%) Rydberg non-Lewis 0.23319 ( 0.3852%) ------------------------------- Total unit 1 60.53181 (100.0000%) Charge unit 1 0.46819 Molecular unit 2 (F) ------ Lewis -------------------------------------- 8. CR ( 1) F 4 2.00000 -24.76760 18. LP ( 1) F 4 1.98844 -1.02554 39(r),47(r),41(r),36(r) 37(r),38(r),40(r),48(r) 19. LP ( 2) F 4 1.96279 -0.47122 37(r),40(r),44(r),45(r) 60(r),100(r),63(r),103(r) 61(r),101(r) 20. LP ( 3) F 4 1.96279 -0.47122 36(r),38(r),42(r),46(r) 50(r),80(r),53(r),83(r) 51(r),81(r) 21. LP ( 4) F 4 1.55198 -0.62169 39(r),41(r),36(r),37(r) 38(r),40(r),78(g),70(g) 47(r),49(r),90(r),93(r) 57(r),67(r),87(r),107(r) ------ non-Lewis ---------------------------------- 70. RY ( 1) F 4 0.00053 3.09493 71. RY ( 2) F 4 0.00050 1.55282 72. RY ( 3) F 4 0.00050 1.55282 73. RY ( 4) F 4 0.00043 2.74486 74. RY ( 5) F 4 0.00008 1.82671 75. RY ( 6) F 4 0.00007 1.77369 76. RY ( 7) F 4 0.00003 1.64971 77. RY ( 8) F 4 0.00003 1.64971 78. RY ( 9) F 4 0.00002 1.63653 79. RY (10) F 4 0.00001 2.62448 ------------------------------- Total Lewis 9.46600 ( 99.9769%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00219 ( 0.0231%) ------------------------------- Total unit 2 9.46819 (100.0000%) Charge unit 2 -0.46819 $CHOOSE LONE 2 3 3 3 4 4 5 3 6 3 7 3 END BOND S 1 2 S 1 3 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 : 1472114 words of 99952159 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 3.16 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 3.16 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 3.16 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*=1.59476, f(w)=0.79787 converged after 23 iterations Reference 2: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 3: rho*=1.74663, f(w)=0.35760 converged after 16 iterations Reference 4: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 5: rho*=1.59476, f(w)=0.79787 converged after 23 iterations Reference 6: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 7: rho*=1.59476, f(w)=0.79787 converged after 23 iterations Reference 8: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 9: rho*=1.74663, f(w)=0.35760 converged after 16 iterations Reference 10: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 11: rho*=1.74663, f(w)=0.35728 converged after 7 iterations Reference 12: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 13: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Reference 14: rho*=1.59476, f(w)=0.79787 converged after 23 iterations Reference 15: rho*=1.59476, f(w)=0.79788 converged after 26 iterations Multi-ref(15): D(W)=0.01764, F(W)=0.00000 converged after 109 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.08333 1.59476 0.08803 0.79787 0.92350 0.92350 2 0.08333 1.59476 0.08803 0.79788 0.92353 0.92353 3 0.00000 1.74663 0.09911 0.35760 0.79578 0.79578 4 0.08333 1.59476 0.08803 0.79788 0.92354 0.92354 5 0.08333 1.59476 0.08803 0.79787 0.92350 0.92350 6 0.08333 1.59476 0.08803 0.79788 0.92353 0.92353 7 0.08333 1.59476 0.08803 0.79787 0.92350 0.92350 8 0.08333 1.59476 0.08803 0.79788 0.92354 0.92354 9 0.00000 1.74663 0.09911 0.35760 0.79578 0.79578 10 0.08333 1.59476 0.08803 0.79788 0.92354 0.92354 11 0.00000 1.74663 0.09911 0.35728 0.79413 0.79413 12 0.08333 1.59476 0.08803 0.79788 0.92354 0.92354 13 0.08333 1.59476 0.08803 0.79788 0.92353 0.92353 14 0.08333 1.59476 0.08803 0.79787 0.92350 0.92350 15 0.08333 1.59476 0.08803 0.79788 0.92353 0.92353 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 0 1 0 1 1 1 2. F 0 4 0 0 0 0 0 3. F 1 0 3 0 0 0 0 4. F 0 0 0 4 0 0 0 5. F 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* 6.37 2* 6.37 S 1- F 2, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 4), F 6, F 7 3* 6.37 S 1- F 4, ( S 1- F 6), ( F 4), F 6 4* 6.37 S 1- F 2, ( S 1- F 7), ( F 2), F 7 5* 6.34 S 1- F 2, ( S 1- F 3), ( F 2), F 3 6* 6.34 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 6), ( F 2), F 3, ( F 4), F 6 7* 6.34 S 1- F 2, ( S 1- F 5), ( F 2), F 5 8* 6.34 S 1- F 2, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( F 2), ( F 4), F 5, F 6 9* 6.33 ( S 1- F 3), S 1- F 4, F 3, ( F 4) 10* 6.33 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( F 2), F 3, ( F 4), F 5 11* 6.33 S 1- F 4, ( S 1- F 7), ( F 4), F 7 12* 6.33 S 1- F 2, S 1- F 4, ( S 1- F 5), ( S 1- F 7), ( F 2), ( F 4), F 5, F 7 13* 2.73 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 7), ( F 2), F 3, ( F 4), F 7 14* 2.73 S 1- F 4, ( S 1- F 5), ( F 4), F 5 15* 2.65 S 1- F 2, ( S 1- F 6), ( F 2), F 6 16 0.20 ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 7), F 3, ( F 4), ( F 4), F 7 17 0.20 ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 5), F 3, ( F 4), ( F 4), F 5 18 0.20 ( S 1- F 3), S 1- F 4, S 1- F 5, ( S 1- F 7), F 3, ( F 4), ( F 5), F 7 19 0.20 ( S 1- F 3), S 1- F 4, S 1- F 6, ( S 1- F 7), F 3, ( F 4), ( F 6), F 7 20 0.20 ( S 1- F 3), S 1- F 4, ( S 1- F 5), S 1- F 6, F 3, ( F 4), F 5, ( F 6) 21 0.20 S 1- F 3, S 1- F 4, ( S 1- F 5), ( S 1- F 7), ( F 3), ( F 4), F 5, F 7 22 0.20 S 1- F 4, S 1- F 4, ( S 1- F 5), ( S 1- F 7), ( F 4), ( F 4), F 5, F 7 23 0.20 S 1- F 4, ( S 1- F 5), S 1- F 6, ( S 1- F 7), ( F 4), F 5, ( F 6), F 7 24 0.20 S 1- F 2, ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 5), ( S 1- F 7), ( F 2), F 3, ( F 4), ( F 4), F 5, F 7 25 0.20 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), S 1- F 6, ( S 1- F 7), ( F 2), F 3, ( F 4), F 5, ( F 6), F 7 26 0.20 S 1- F 3, ( S 1- F 6), ( F 3), F 6 27 0.20 S 1- F 3, ( S 1- F 5), ( F 3), F 5 28 0.20 S 1- F 5, ( S 1- F 6), ( F 5), F 6 29 0.20 ( S 1- F 5), S 1- F 6, F 5, ( F 6) 30 0.20 S 1- F 3, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( F 3), ( F 4), F 5, F 6 31 0.20 S 1- F 4, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( F 4), ( F 4), F 5, F 6 32 0.20 S 1- F 2, ( S 1- F 3), S 1- F 5, ( S 1- F 6), ( F 2), F 3, ( F 5), F 6 33 0.20 S 1- F 2, ( S 1- F 3), S 1- F 5, ( S 1- F 7), ( F 2), F 3, ( F 5), F 7 34 0.20 S 1- F 2, ( S 1- F 3), S 1- F 6, ( S 1- F 7), ( F 2), F 3, ( F 6), F 7 35 0.20 S 1- F 2, ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 2), F 3, ( F 4), ( F 4), F 6, F 7 36 0.20 S 1- F 2, ( S 1- F 3), S 1- F 4, S 1- F 5, ( S 1- F 6), ( S 1- F 7), ( F 2), F 3, ( F 4), ( F 5), F 6, F 7 37 0.20 S 1- F 2, S 1- F 3, ( S 1- F 5), ( S 1- F 6), ( F 2), ( F 3), F 5, F 6 38 0.20 S 1- F 2, S 1- F 3, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 3), F 6, F 7 39 0.20 S 1- F 2, S 1- F 5, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 5), F 6, F 7 40 0.18 ( S 1- F 6), S 1- F 7, F 6, ( F 7) 41 0.18 S 1- F 2, S 1- F 2, ( S 1- F 3), ( S 1- F 6), ( F 2), ( F 2), F 3, F 6 42 0.18 S 1- F 2, ( S 1- F 5), ( S 1- F 6), S 1- F 7, ( F 2), F 5, F 6, ( F 7) 43 0.18 S 1- F 2, S 1- F 2, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 2), F 6, F 7 44 0.17 ( S 1- F 3), S 1- F 4, ( S 1- F 6), S 1- F 7, F 3, ( F 4), F 6, ( F 7) 45 0.17 S 1- F 2, S 1- F 2, ( S 1- F 5), ( S 1- F 7), ( F 2), ( F 2), F 5, F 7 46 0.17 ( S 1- F 3), S 1- F 7, F 3, ( F 7) 47 0.17 S 1- F 2, S 1- F 2, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 2), ( F 4), F 5, F 6, F 7 48 0.14 S 1- F 2, S 1- F 2, ( S 1- F 3), ( S 1- F 5), ( F 2), ( F 2), F 3, F 5 49 0.14 S 1- F 2, ( S 1- F 3), ( S 1- F 5), S 1- F 7, ( F 2), F 3, F 5, ( F 7) 50 0.14 S 1- F 2, S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( F 2), ( F 2), F 3, ( F 4), F 5, F 6 51 0.14 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), S 1- F 7, ( F 2), F 3, ( F 4), F 5, F 6, ( F 7) 52 0.14 ( S 1- F 5), S 1- F 7, F 5, ( F 7) 53 0.14 S 1- F 4, ( S 1- F 5), ( S 1- F 6), S 1- F 7, ( F 4), F 5, F 6, ( F 7) 54 0.14 S 1- F 2, S 1- F 2, ( S 1- F 3), ( S 1- F 7), ( F 2), ( F 2), F 3, F 7 55 0.14 S 1- F 2, S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 2), F 3, ( F 4), F 6, F 7 56 0.12 ( S 1- F 3), ( S 1- F 5), S 1, F 3, ( F 4), F 5 57 0.12 ( S 1- F 3), ( S 1- F 7), S 1, F 3, ( F 4), F 7 58 0.12 ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), S 1, F 3, ( F 4), F 5 59 0.12 ( S 1- F 3), S 1- F 4, ( S 1- F 6), ( S 1- F 7), S 1, F 3, ( F 4), F 7 60 0.12 ( S 1- F 5), ( S 1- F 7), S 1, ( F 4), F 5, F 7 61 0.12 S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), F 5, F 7 62 0.12 S 1- F 2, ( S 1- F 3), ( S 1- F 5), ( S 1- F 7), S 1, ( F 2), F 3, ( F 4), F 5, F 7 63 0.12 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 3, ( F 4), F 5, F 7 64 0.12 ( S 1- F 3), ( S 1- F 5), S 1, F 5 65 0.12 ( S 1- F 3), ( S 1- F 6), S 1, F 6 66 0.12 ( S 1- F 5), ( S 1- F 7), S 1, F 5 67 0.12 ( S 1- F 6), ( S 1- F 7), S 1, F 6 68 0.12 ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), S 1, ( F 4), F 5, F 6 69 0.12 S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 4), F 5, F 6 70 0.12 ( S 1- F 3), ( S 1- F 6), S 1, ( F 2), F 3, F 6 71 0.12 ( S 1- F 3), ( S 1- F 7), S 1, ( F 2), F 3, F 7 72 0.12 S 1- F 2, ( S 1- F 3), ( S 1- F 5), ( S 1- F 6), S 1, ( F 2), F 3, F 6 73 0.12 S 1- F 2, ( S 1- F 3), ( S 1- F 5), ( S 1- F 7), S 1, ( F 2), F 3, F 7 74 0.12 ( S 1- F 3), S 1- F 4, ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 3, ( F 4), F 6, F 7 75 0.12 S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 3, ( F 4), F 6, F 7 76 0.12 S 1- F 2, ( S 1- F 3), ( S 1- F 5), ( S 1- F 6), S 1, ( F 2), F 5, F 6 77 0.12 S 1- F 2, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 5, F 6 78 0.12 ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 6, F 7 79 0.12 S 1- F 2, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), S 1, ( F 2), F 6, F 7 80 0.11 ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 6), F 3, ( F 4), ( F 4), F 6 81 0.11 ( S 1- F 3), S 1- F 6, F 3, ( F 6) 82 0.11 S 1- F 6, ( S 1- F 7), ( F 6), F 7 83 0.11 S 1- F 4, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 4), ( F 4), F 6, F 7 84 0.11 S 1- F 2, ( S 1- F 3), ( S 1- F 5), S 1- F 6, ( F 2), F 3, F 5, ( F 6) 85 0.11 S 1- F 2, ( S 1- F 3), S 1- F 4, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( F 2), F 3, ( F 4), ( F 4), F 5, F 6 86 0.11 S 1- F 2, ( S 1- F 5), S 1- F 6, ( S 1- F 7), ( F 2), F 5, ( F 6), F 7 87 0.11 S 1- F 2, S 1- F 4, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 4), ( F 4), F 5, F 6, F 7 88 0.11 S 1- F 2, ( S 1- F 3), ( S 1- F 6), S 1- F 7, ( F 2), F 3, F 6, ( F 7) 89 0.11 S 1- F 2, S 1- F 2, ( S 1- F 5), ( S 1- F 6), ( F 2), ( F 2), F 5, F 6 90 0.11 ( S 1- F 3), S 1- F 5, F 3, ( F 5) 91 0.11 ( S 1- F 3), S 1- F 4, S 1- F 5, ( S 1- F 6), F 3, ( F 4), ( F 5), F 6 92 0.11 S 1- F 3, ( S 1- F 7), ( F 3), F 7 93 0.11 S 1- F 5, ( S 1- F 7), ( F 5), F 7 94 0.11 S 1- F 3, S 1- F 4, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 4), F 6, F 7 95 0.11 S 1- F 4, S 1- F 5, ( S 1- F 6), ( S 1- F 7), ( F 4), ( F 5), F 6, F 7 96 0.11 S 1- F 2, S 1- F 3, ( S 1- F 5), ( S 1- F 7), ( F 2), ( F 3), F 5, F 7 97 0.11 S 1- F 2, S 1- F 3, S 1- F 4, ( S 1- F 5), ( S 1- F 6), ( S 1- F 7), ( F 2), ( F 3), ( F 4), F 5, F 6, F 7 98 0.11 ( S 1- F 3), S 1- F 4, ( S 1- F 5), S 1- F 7, F 3, ( F 4), F 5, ( F 7) 99 0.11 S 1- F 2, S 1- F 2, ( S 1- F 3), S 1- F 4, ( S 1- F 5), ( S 1- F 7), ( F 2), ( F 2), F 3, ( F 4), F 5, F 7 100-135 3.22 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0617 0.6440 0.6468 0.6474 0.6468 0.6474 0.6440 c --- 0.2718 0.2722 0.2723 0.2722 0.2723 0.2718 i --- 0.3722 0.3747 0.3751 0.3747 0.3751 0.3722 2. F t 0.6440 3.3457 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.2718 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3722 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.6468 0.0000 3.3429 0.0000 0.0000 0.0000 0.0000 c 0.2722 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3747 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. F t 0.6474 0.0000 0.0000 3.3422 0.0000 0.0000 0.0000 c 0.2723 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.3751 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.6468 0.0000 0.0000 0.0000 3.3429 0.0000 0.0000 c 0.2722 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3747 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6474 0.0000 0.0000 0.0000 0.0000 3.3422 0.0000 c 0.2723 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3751 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. F t 0.6440 0.0000 0.0000 0.0000 0.0000 0.0000 3.3457 c 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3722 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.8766 1.6327 2.2439 2. F 0.6440 0.2718 0.3722 3. F 0.6468 0.2722 0.3747 4. F 0.6474 0.2723 0.3751 5. F 0.6468 0.2722 0.3747 6. F 0.6474 0.2723 0.3751 7. F 0.6440 0.2718 0.3722 $NRTSTR STR ! Wgt = 6.37% 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 = 6.37% 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 = 6.37% LONE 2 4 3 3 4 3 5 3 6 4 7 3 END BOND S 1 3 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 6.37% LONE 2 3 3 3 4 4 5 3 6 3 7 4 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 6.34% LONE 2 3 3 4 4 4 5 3 6 3 7 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 END END STR ! Wgt = 6.34% LONE 2 3 3 4 4 3 5 3 6 4 7 3 END BOND S 1 2 S 1 4 S 1 5 S 1 7 END END STR ! Wgt = 6.34% 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 = 6.34% 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 = 6.33% 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 = 6.33% 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 = 6.33% 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 = 6.33% 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 = 2.73% 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 = 2.73% 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 = 2.65% 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 1924216 words (14.68 MB) Maximum scratch memory used by G09NBO was 68619 words (0.52 MB) Read Unf file /scratch/webmo-13362/402320/Gau-29328.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SF6 NAtoms= 7 NBasis= 109 NBsUse= 109 ICharg= 0 Multip= 1 NE= 70 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= -997.106743975 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\29-Aug-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ SF6\\0,1\S\F,1,1.600061\F,1,1.600061,2,90.\F,1,1.600061,2,90.,3,-90.,0 \F,1,1.600061,3,90.,2,180.,0\F,1,1.600061,2,90.,3,90.,0\F,1,1.600061,2 ,90.,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-997.106744\RMS D=1.913e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(S1), 3C4(F1.F1)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:01:51 2019.