Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456326/Gau-17108.inp" -scrdir="/scratch/webmo-13362/456326/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17110. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 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 1.60037 B2 1.60037 B3 1.60037 B4 1.60037 B5 1.60037 B6 1.60037 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 1.600365 3 9 0 1.600365 0.000000 0.000000 4 9 0 0.000000 1.600365 0.000000 5 9 0 0.000000 0.000000 -1.600365 6 9 0 0.000000 -1.600365 0.000000 7 9 0 -1.600365 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600365 0.000000 3 F 1.600365 2.263258 0.000000 4 F 1.600365 2.263258 2.263258 0.000000 5 F 1.600365 3.200730 2.263258 2.263258 0.000000 6 F 1.600365 2.263258 2.263258 3.200730 2.263258 7 F 1.600365 2.263258 3.200730 2.263258 2.263258 6 7 6 F 0.000000 7 F 2.263258 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 1.600365 3 9 0 -0.000000 1.600365 -0.000000 4 9 0 -1.600365 -0.000000 -0.000000 5 9 0 -0.000000 -0.000000 -1.600365 6 9 0 1.600365 -0.000000 0.000000 7 9 0 -0.000000 -1.600365 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5965819 2.5965819 2.5965819 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 553.1311678351 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= 1.78D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=23604284. 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) = -997.106811694 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -- -89.34518 -24.76767 -24.76766 -24.76766 -24.76766 Alpha occ. eigenvalues -- -24.76766 -24.76766 -8.33811 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30505 -1.38988 -1.27460 -1.27460 -1.27460 Alpha occ. eigenvalues -- -1.22852 -1.22852 -0.82144 -0.66191 -0.66191 Alpha occ. eigenvalues -- -0.66191 -0.54788 -0.54788 -0.54788 -0.52112 Alpha occ. eigenvalues -- -0.52112 -0.46869 -0.46869 -0.46869 -0.46452 Alpha occ. eigenvalues -- -0.46452 -0.46452 -0.42743 -0.42743 -0.42743 Alpha virt. eigenvalues -- -0.08896 0.09393 0.09393 0.09393 0.27854 Alpha virt. eigenvalues -- 0.32637 0.32637 0.32637 0.48226 0.48226 Alpha virt. eigenvalues -- 0.48226 0.87336 0.87336 1.05588 1.05588 Alpha virt. eigenvalues -- 1.05646 1.05646 1.05646 1.10761 1.10761 Alpha virt. eigenvalues -- 1.10761 1.12179 1.15037 1.15037 1.15037 Alpha virt. eigenvalues -- 1.36720 1.36720 1.36720 1.38161 1.38161 Alpha virt. eigenvalues -- 1.47422 1.47422 1.47422 1.64283 1.64283 Alpha virt. eigenvalues -- 1.64283 1.67885 1.78350 1.78350 1.78350 Alpha virt. eigenvalues -- 1.81324 1.81324 1.89951 1.89951 1.91639 Alpha virt. eigenvalues -- 1.95861 1.95861 1.95861 1.96485 1.96485 Alpha virt. eigenvalues -- 1.96485 2.01294 2.01294 2.01294 2.04276 Alpha virt. eigenvalues -- 2.04276 2.04276 2.05138 2.05138 2.05138 Alpha virt. eigenvalues -- 2.30081 2.46963 2.49423 2.49423 2.49423 Alpha virt. eigenvalues -- 3.00867 3.00867 3.93690 3.93690 4.26752 Alpha virt. eigenvalues -- 4.86559 4.86559 4.86559 6.02583 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (EG)--O (EG)--O (T1U)--O Eigenvalues -- -89.34518 -24.76767 -24.76766 -24.76766 -24.76766 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 0.00016 4 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 6 3S -0.02346 -0.00065 -0.00000 -0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00000 0.00000 -0.00049 8 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 10 4S -0.00073 -0.00414 -0.00000 -0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00000 0.00000 0.00189 12 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 14 5XX 0.00858 0.00100 -0.00065 -0.00072 0.00000 15 5YY 0.00858 0.00100 -0.00030 0.00092 0.00000 16 5ZZ 0.00858 0.00100 0.00095 -0.00021 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 0.56027 -0.12164 0.00000 21 2S -0.00040 0.00765 0.01114 -0.00242 0.00000 22 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 23 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 24 2PZ 0.00004 -0.00028 -0.00039 0.00009 0.00000 25 3S 0.00180 0.00783 0.00822 -0.00179 0.00000 26 3PX 0.00000 0.00000 -0.00000 0.00000 -0.00002 27 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 28 3PZ -0.00044 -0.00002 0.00025 -0.00005 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1.99305 21 2S 0.96881 22 2PX 1.19306 23 2PY 1.19306 24 2PZ 0.90735 25 3S 0.93087 26 3PX 0.73639 27 3PY 0.73639 28 3PZ 0.53760 29 4XX 0.01152 30 4YY 0.01152 31 4ZZ 0.04446 32 4XY 0.00028 33 4XZ 0.00413 34 4YZ 0.00413 35 3 F 1S 1.99305 36 2S 0.96881 37 2PX 1.19306 38 2PY 0.90735 39 2PZ 1.19306 40 3S 0.93087 41 3PX 0.73639 42 3PY 0.53760 43 3PZ 0.73639 44 4XX 0.01152 45 4YY 0.04446 46 4ZZ 0.01152 47 4XY 0.00413 48 4XZ 0.00028 49 4YZ 0.00413 50 4 F 1S 1.99305 51 2S 0.96881 52 2PX 0.90735 53 2PY 1.19306 54 2PZ 1.19306 55 3S 0.93087 56 3PX 0.53760 57 3PY 0.73639 58 3PZ 0.73639 59 4XX 0.04446 60 4YY 0.01152 61 4ZZ 0.01152 62 4XY 0.00413 63 4XZ 0.00413 64 4YZ 0.00028 65 5 F 1S 1.99305 66 2S 0.96881 67 2PX 1.19306 68 2PY 1.19306 69 2PZ 0.90735 70 3S 0.93087 71 3PX 0.73639 72 3PY 0.73639 73 3PZ 0.53760 74 4XX 0.01152 75 4YY 0.01152 76 4ZZ 0.04446 77 4XY 0.00028 78 4XZ 0.00413 79 4YZ 0.00413 80 6 F 1S 1.99305 81 2S 0.96881 82 2PX 0.90735 83 2PY 1.19306 84 2PZ 1.19306 85 3S 0.93087 86 3PX 0.53760 87 3PY 0.73639 88 3PZ 0.73639 89 4XX 0.04446 90 4YY 0.01152 91 4ZZ 0.01152 92 4XY 0.00413 93 4XZ 0.00413 94 4YZ 0.00028 95 7 F 1S 1.99305 96 2S 0.96881 97 2PX 1.19306 98 2PY 0.90735 99 2PZ 1.19306 100 3S 0.93087 101 3PX 0.73639 102 3PY 0.53760 103 3PZ 0.73639 104 4XX 0.01152 105 4YY 0.04446 106 4ZZ 0.01152 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 12.760993 0.267213 0.267213 0.267213 0.267213 0.267213 2 F 0.267213 9.126583 -0.030254 -0.030254 -0.000161 -0.030254 3 F 0.267213 -0.030254 9.126583 -0.030254 -0.030254 -0.030254 4 F 0.267213 -0.030254 -0.030254 9.126583 -0.030254 -0.000161 5 F 0.267213 -0.000161 -0.030254 -0.030254 9.126583 -0.030254 6 F 0.267213 -0.030254 -0.030254 -0.000161 -0.030254 9.126583 7 F 0.267213 -0.030254 -0.000161 -0.030254 -0.030254 -0.030254 7 1 S 0.267213 2 F -0.030254 3 F -0.000161 4 F -0.030254 5 F -0.030254 6 F -0.030254 7 F 9.126583 Mulliken charges: 1 1 S 1.635726 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.635726 2 F -0.272621 3 F -0.272621 4 F -0.272621 5 F -0.272621 6 F -0.272621 7 F -0.272621 Electronic spatial extent (au): = 587.4224 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= -41.9351 YY= -41.9351 ZZ= -41.9351 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= -170.5971 YYYY= -170.5971 ZZZZ= -170.5971 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -56.7210 XXZZ= -56.7210 YYZZ= -56.7210 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.531311678351D+02 E-N=-3.475687895656D+03 KE= 9.912467446380D+02 Symmetry AG KE= 5.447140395609D+02 Symmetry B1G KE= 1.277018337320D+01 Symmetry B2G KE= 1.277018337320D+01 Symmetry B3G KE= 1.277018337320D+01 Symmetry AU KE= 9.486769009254D-21 Symmetry B1U KE= 1.360740516525D+02 Symmetry B2U KE= 1.360740516525D+02 Symmetry B3U KE= 1.360740516525D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -89.345184 120.984229 2 (A1G)--O -24.767667 37.075585 3 (EG)--O -24.767663 37.083729 4 (EG)--O -24.767663 37.083729 5 (T1U)--O -24.767663 37.077677 6 (T1U)--O -24.767663 37.077677 7 (T1U)--O -24.767663 37.077677 8 (A1G)--O -8.338108 18.555197 9 (T1U)--O -6.305052 17.531572 10 (T1U)--O -6.305052 17.531572 11 (T1U)--O -6.305052 17.531572 12 (A1G)--O -1.389882 3.090872 13 (T1U)--O -1.274604 3.686663 14 (T1U)--O -1.274604 3.686663 15 (T1U)--O -1.274604 3.686663 16 (EG)--O -1.228519 4.040562 17 (EG)--O -1.228519 4.040562 18 (A1G)--O -0.821444 3.792583 19 (T1U)--O -0.661911 3.086719 20 (T1U)--O -0.661911 3.086719 21 (T1U)--O -0.661911 3.086719 22 (T2G)--O -0.547877 2.753805 23 (T2G)--O -0.547877 2.753805 24 (T2G)--O -0.547877 2.753805 25 (EG)--O -0.521124 3.304986 26 (EG)--O -0.521124 3.304986 27 (T1U)--O -0.468694 3.305623 28 (T1U)--O -0.468694 3.305623 29 (T1U)--O -0.468694 3.305623 30 (T2U)--O -0.464520 3.348773 31 (T2U)--O -0.464520 3.348773 32 (T2U)--O -0.464520 3.348773 33 (T1G)--O -0.427432 3.631287 34 (T1G)--O -0.427432 3.631287 35 (T1G)--O -0.427432 3.631287 36 (A1G)--V -0.088959 5.322841 37 (T1U)--V 0.093934 4.831122 38 (T1U)--V 0.093934 4.831122 39 (T1U)--V 0.093934 4.831122 40 (A1G)--V 0.278539 1.705219 41 (T1U)--V 0.326365 1.946109 42 (T1U)--V 0.326365 1.946109 43 (T1U)--V 0.326365 1.946109 44 (T2G)--V 0.482256 2.980412 45 (T2G)--V 0.482256 2.980412 46 (T2G)--V 0.482256 2.980412 47 (EG)--V 0.873360 3.214367 48 (EG)--V 0.873360 3.214367 49 (EG)--V 1.055877 3.742092 50 (EG)--V 1.055877 3.742092 51 (T2G)--V 1.056463 4.072472 52 (T2G)--V 1.056463 4.072472 53 (T2G)--V 1.056463 4.072472 54 (T1U)--V 1.107607 4.139570 55 (T1U)--V 1.107607 4.139570 56 (T1U)--V 1.107607 4.139570 57 (A1G)--V 1.121789 4.176878 58 (T2U)--V 1.150367 4.430903 59 (T2U)--V 1.150367 4.430903 60 (T2U)--V 1.150367 4.430903 61 (T1G)--V 1.367199 4.336450 62 (T1G)--V 1.367199 4.336450 63 (T1G)--V 1.367199 4.336450 64 (EG)--V 1.381611 3.154390 65 (EG)--V 1.381611 3.154390 66 (T1U)--V 1.474222 3.827803 67 (T1U)--V 1.474222 3.827803 68 (T1U)--V 1.474222 3.827803 69 (T2U)--V 1.642832 2.755885 70 (T2U)--V 1.642832 2.755885 71 (T2U)--V 1.642832 2.755885 72 (A2U)--V 1.678851 2.703636 73 (T2G)--V 1.783503 2.834613 74 (T2G)--V 1.783503 2.834613 75 (T2G)--V 1.783503 2.834613 76 (EU)--V 1.813242 2.849609 77 (EU)--V 1.813242 2.849609 78 (EG)--V 1.899507 3.563219 79 (EG)--V 1.899507 3.563219 80 (A2G)--V 1.916388 2.965120 81 (T2U)--V 1.958608 3.241789 82 (T2U)--V 1.958608 3.241789 83 (T2U)--V 1.958608 3.241789 84 (T1U)--V 1.964848 3.829744 85 (T1U)--V 1.964848 3.829744 86 (T1U)--V 1.964848 3.829744 87 (T1G)--V 2.012941 3.618658 88 (T1G)--V 2.012941 3.618658 89 (T1G)--V 2.012941 3.618658 90 (T2G)--V 2.042756 3.408253 91 (T2G)--V 2.042756 3.408253 92 (T2G)--V 2.042756 3.408253 93 (T1U)--V 2.051378 4.069832 94 (T1U)--V 2.051378 4.069832 95 (T1U)--V 2.051378 4.069832 96 (A1G)--V 2.300813 4.826907 97 (A1G)--V 2.469629 6.360560 98 (T1U)--V 2.494229 6.023774 99 (T1U)--V 2.494229 6.023774 100 (T1U)--V 2.494229 6.023774 101 (EG)--V 3.008670 5.742885 102 (EG)--V 3.008670 5.742885 103 (EG)--V 3.936902 10.808102 104 (EG)--V 3.936902 10.808102 105 (A1G)--V 4.267515 11.600810 106 (T1U)--V 4.865591 13.861396 107 (T1U)--V 4.865591 13.861396 108 (T1U)--V 4.865591 13.861396 109 (A1G)--V 6.025835 16.868501 Total kinetic energy from orbitals= 9.912467446380D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/456326/Gau-17110.EIn" output file "/scratch/webmo-13362/456326/Gau-17110.EOu" message file "/scratch/webmo-13362/456326/Gau-17110.EMs" fchk file "/scratch/webmo-13362/456326/Gau-17110.EFC" mat. el file "/scratch/webmo-13362/456326/Gau-17110.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/456326/Gau-17110.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 29 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 29 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 29 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 83 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 83 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 83 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 87 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 7 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 12 to matrix element file. Write BOND TYPES from file 0 offset 0 length 12 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 7 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 7 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 28 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 7 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 7 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 7 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 7 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 7 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 7 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 7 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 21 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 21 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5995 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5995 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5995 length 5995 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5995 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11881 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17985 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 109 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11881 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5995 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5995 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5995 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5995 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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 -88.37202 2 S 1 s Cor( 2s) 1.99999 -9.31093 3 S 1 s Val( 3s) 1.06693 -0.61892 4 S 1 s Ryd( 4s) 0.00197 1.15530 5 S 1 s Ryd( 5s) 0.00000 4.06180 6 S 1 px Cor( 2p) 1.99998 -6.30493 7 S 1 px Val( 3p) 0.63984 -0.22164 8 S 1 px Ryd( 4p) 0.01548 0.40957 9 S 1 py Cor( 2p) 1.99998 -6.30493 10 S 1 py Val( 3p) 0.63984 -0.22164 11 S 1 py Ryd( 4p) 0.01548 0.40957 12 S 1 pz Cor( 2p) 1.99998 -6.30493 13 S 1 pz Val( 3p) 0.63984 -0.22164 14 S 1 pz Ryd( 4p) 0.01548 0.40957 15 S 1 dxy Ryd( 3d) 0.02626 0.66748 16 S 1 dxz Ryd( 3d) 0.02626 0.66748 17 S 1 dyz Ryd( 3d) 0.02626 0.66748 18 S 1 dx2y2 Ryd( 3d) 0.03894 1.01327 19 S 1 dz2 Ryd( 3d) 0.03894 1.01327 20 F 2 s Cor( 1s) 2.00000 -24.76762 21 F 2 s Val( 2s) 1.91883 -1.15252 22 F 2 s Ryd( 3s) 0.00049 2.90101 23 F 2 s Ryd( 4s) 0.00028 2.98950 24 F 2 px Val( 2p) 1.96035 -0.46957 25 F 2 px Ryd( 3p) 0.00039 1.34100 26 F 2 py Val( 2p) 1.96035 -0.46957 27 F 2 py Ryd( 3p) 0.00039 1.34100 28 F 2 pz Val( 2p) 1.61741 -0.49150 29 F 2 pz Ryd( 3p) 0.00021 1.91752 30 F 2 dxy Ryd( 3d) 0.00007 1.77378 31 F 2 dxz Ryd( 3d) 0.00260 1.85953 32 F 2 dyz Ryd( 3d) 0.00260 1.85953 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.82676 34 F 2 dz2 Ryd( 3d) 0.00407 2.28958 35 F 3 s Cor( 1s) 2.00000 -24.76762 36 F 3 s Val( 2s) 1.91883 -1.15252 37 F 3 s Ryd( 3s) 0.00049 2.90101 38 F 3 s Ryd( 4s) 0.00028 2.98950 39 F 3 px Val( 2p) 1.96035 -0.46957 40 F 3 px Ryd( 3p) 0.00039 1.34100 41 F 3 py Val( 2p) 1.61741 -0.49150 42 F 3 py Ryd( 3p) 0.00021 1.91752 43 F 3 pz Val( 2p) 1.96035 -0.46957 44 F 3 pz Ryd( 3p) 0.00039 1.34100 45 F 3 dxy Ryd( 3d) 0.00260 1.85953 46 F 3 dxz Ryd( 3d) 0.00007 1.77378 47 F 3 dyz Ryd( 3d) 0.00260 1.85953 48 F 3 dx2y2 Ryd( 3d) 0.00307 2.17388 49 F 3 dz2 Ryd( 3d) 0.00107 1.94247 50 F 4 s Cor( 1s) 2.00000 -24.76762 51 F 4 s Val( 2s) 1.91883 -1.15252 52 F 4 s Ryd( 3s) 0.00049 2.90101 53 F 4 s Ryd( 4s) 0.00028 2.98950 54 F 4 px Val( 2p) 1.61741 -0.49150 55 F 4 px Ryd( 3p) 0.00021 1.91752 56 F 4 py Val( 2p) 1.96035 -0.46957 57 F 4 py Ryd( 3p) 0.00039 1.34100 58 F 4 pz Val( 2p) 1.96035 -0.46957 59 F 4 pz Ryd( 3p) 0.00039 1.34100 60 F 4 dxy Ryd( 3d) 0.00260 1.85953 61 F 4 dxz Ryd( 3d) 0.00260 1.85953 62 F 4 dyz Ryd( 3d) 0.00007 1.77378 63 F 4 dx2y2 Ryd( 3d) 0.00307 2.17388 64 F 4 dz2 Ryd( 3d) 0.00107 1.94247 65 F 5 s Cor( 1s) 2.00000 -24.76762 66 F 5 s Val( 2s) 1.91883 -1.15252 67 F 5 s Ryd( 3s) 0.00049 2.90101 68 F 5 s Ryd( 4s) 0.00028 2.98950 69 F 5 px Val( 2p) 1.96035 -0.46957 70 F 5 px Ryd( 3p) 0.00039 1.34100 71 F 5 py Val( 2p) 1.96035 -0.46957 72 F 5 py Ryd( 3p) 0.00039 1.34100 73 F 5 pz Val( 2p) 1.61741 -0.49150 74 F 5 pz Ryd( 3p) 0.00021 1.91752 75 F 5 dxy Ryd( 3d) 0.00007 1.77378 76 F 5 dxz Ryd( 3d) 0.00260 1.85953 77 F 5 dyz Ryd( 3d) 0.00260 1.85953 78 F 5 dx2y2 Ryd( 3d) 0.00008 1.82676 79 F 5 dz2 Ryd( 3d) 0.00407 2.28958 80 F 6 s Cor( 1s) 2.00000 -24.76762 81 F 6 s Val( 2s) 1.91883 -1.15252 82 F 6 s Ryd( 3s) 0.00049 2.90101 83 F 6 s Ryd( 4s) 0.00028 2.98950 84 F 6 px Val( 2p) 1.61741 -0.49150 85 F 6 px Ryd( 3p) 0.00021 1.91752 86 F 6 py Val( 2p) 1.96035 -0.46957 87 F 6 py Ryd( 3p) 0.00039 1.34100 88 F 6 pz Val( 2p) 1.96035 -0.46957 89 F 6 pz Ryd( 3p) 0.00039 1.34100 90 F 6 dxy Ryd( 3d) 0.00260 1.85953 91 F 6 dxz Ryd( 3d) 0.00260 1.85953 92 F 6 dyz Ryd( 3d) 0.00007 1.77378 93 F 6 dx2y2 Ryd( 3d) 0.00307 2.17388 94 F 6 dz2 Ryd( 3d) 0.00107 1.94247 95 F 7 s Cor( 1s) 2.00000 -24.76762 96 F 7 s Val( 2s) 1.91883 -1.15252 97 F 7 s Ryd( 3s) 0.00049 2.90101 98 F 7 s Ryd( 4s) 0.00028 2.98950 99 F 7 px Val( 2p) 1.96035 -0.46957 100 F 7 px Ryd( 3p) 0.00039 1.34100 101 F 7 py Val( 2p) 1.61741 -0.49150 102 F 7 py Ryd( 3p) 0.00021 1.91752 103 F 7 pz Val( 2p) 1.96035 -0.46957 104 F 7 pz Ryd( 3p) 0.00039 1.34100 105 F 7 dxy Ryd( 3d) 0.00260 1.85953 106 F 7 dxz Ryd( 3d) 0.00007 1.77378 107 F 7 dyz Ryd( 3d) 0.00260 1.85953 108 F 7 dx2y2 Ryd( 3d) 0.00307 2.17388 109 F 7 dz2 Ryd( 3d) 0.00107 1.94247 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.80853 9.99993 2.98646 0.20508 13.19147 F 2 -0.46809 2.00000 7.45693 0.01116 9.46809 F 3 -0.46809 2.00000 7.45693 0.01116 9.46809 F 4 -0.46809 2.00000 7.45693 0.01116 9.46809 F 5 -0.46809 2.00000 7.45693 0.01116 9.46809 F 6 -0.46809 2.00000 7.45693 0.01116 9.46809 F 7 -0.46809 2.00000 7.45693 0.01116 9.46809 ==================================================================== * Total * 0.00000 21.99993 47.72806 0.27202 70.00000 Natural Population --------------------------------------------------------- Core 21.99993 ( 99.9997% of 22) Valence 47.72806 ( 99.4335% of 48) Natural Minimal Basis 69.72798 ( 99.6114% of 70) Natural Rydberg Basis 0.27202 ( 0.3886% 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 68.40498 1.59502 11 4 0 20 2 5 2 2 1.55 66.79533 3.20467 11 0 0 24 0 4 3 3 1.90 68.40498 1.59502 11 4 0 20 2 5 4 2 1.90 68.40498 1.59502 11 4 0 20 2 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99993 (100.000% of 22) Valence Lewis 46.40505 ( 96.677% of 48) ================== ============================= Total Lewis 68.40498 ( 97.721% of 70) ----------------------------------------------------- Valence non-Lewis 1.23407 ( 1.763% of 70) Rydberg non-Lewis 0.36095 ( 0.516% of 70) ================== ============================= Total non-Lewis 1.59502 ( 2.279% 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( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3982 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0053 13. (1.96280) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 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 14. (1.96280) LP ( 3) F 2 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 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 15. (1.98844) LP ( 1) F 3 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 0.0000 0.0000 0.3982 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0026 16. (1.96280) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 17. (1.96280) 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 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 -0.0354 0.0000 0.0000 18. (1.55185) LP ( 4) F 3 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0043 0.0021 0.0000 0.0000 -0.9160 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0252 19. (1.98844) LP ( 1) F 4 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 -0.3982 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0026 20. (1.96280) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 21. (1.96280) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0354 0.0000 0.0000 0.0000 22. (1.98844) LP ( 1) F 5 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.3982 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0053 23. (1.96280) LP ( 2) 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 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 24. (1.96280) 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 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 25. (1.55185) LP ( 4) F 5 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0043 0.0021 0.0000 0.0000 0.0000 0.0000 0.9160 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0503 26. (1.98844) LP ( 1) F 6 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 0.3982 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0026 27. (1.96280) LP ( 2) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 28. (1.96280) LP ( 3) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 -0.0354 0.0000 0.0000 0.0000 29. (1.98844) LP ( 1) F 7 s( 84.14%)p 0.19( 15.86%)d 0.00( 0.00%) 0.0000 0.9173 -0.0015 -0.0007 0.0000 0.0000 -0.3982 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0026 30. (1.96280) LP ( 2) F 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 31. (1.96280) 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 0.0000 0.0000 0.9994 0.0012 0.0000 0.0000 0.0354 0.0000 0.0000 32. (1.95366) BD ( 1) S 1- F 2 ( 23.81%) 0.4880* S 1 s( 13.84%)p 5.87( 81.20%)d 0.36( 4.96%) 0.0000 0.0000 0.3720 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0773 0.0039 0.0000 0.8967 0.0448 0.0000 0.0000 0.0000 -0.0588 0.2149 ( 76.19%) 0.8729* F 2 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.9160 0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 33. (1.95487) BD ( 1) S 1- F 4 ( 25.13%) 0.5013* S 1 s( 34.68%)p 1.73( 59.84%)d 0.16( 5.48%) 0.0000 0.0000 0.5889 0.0025 0.0000 0.0000 -0.7062 -0.0353 0.0000 0.2215 0.0111 0.0000 -0.2215 -0.0111 0.0000 0.0000 0.0000 0.2028 -0.1171 ( 74.87%) 0.8653* F 4 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.9160 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 34. (1.95487) BD ( 1) S 1- F 6 ( 25.13%) 0.5013* S 1 s( 34.68%)p 1.73( 59.84%)d 0.16( 5.48%) 0.0000 0.0000 0.5889 0.0025 0.0000 0.0000 0.7062 0.0353 0.0000 0.2215 0.0111 0.0000 -0.2215 -0.0111 0.0000 0.0000 0.0000 0.2028 -0.1171 ( 74.87%) 0.8653* F 6 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 -0.9160 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 35. (1.95366) BD ( 1) S 1- F 7 ( 23.81%) 0.4880* S 1 s( 13.84%)p 5.87( 81.20%)d 0.36( 4.96%) 0.0000 0.0000 0.3720 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8967 -0.0448 0.0000 -0.0773 -0.0039 0.0000 0.0000 0.0000 -0.2155 -0.0565 ( 76.19%) 0.8729* F 7 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.0000 0.0000 0.9160 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 ---------------- non-Lewis ---------------------------------------------------- 36. (0.26600) BD*( 1) S 1- F 2 ( 76.19%) 0.8729* S 1 s( 13.84%)p 5.87( 81.20%)d 0.36( 4.96%) 0.0000 0.0000 0.3720 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0773 0.0039 0.0000 0.8967 0.0448 0.0000 0.0000 0.0000 -0.0588 0.2149 ( 23.81%) -0.4880* F 2 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.9160 0.0034 0.0000 0.0000 0.0000 0.0000 0.0500 37. (0.35103) BD*( 1) S 1- F 4 ( 74.87%) 0.8653* S 1 s( 34.68%)p 1.73( 59.84%)d 0.16( 5.48%) 0.0000 0.0000 0.5889 0.0025 0.0000 0.0000 -0.7062 -0.0353 0.0000 0.2215 0.0111 0.0000 -0.2215 -0.0111 0.0000 0.0000 0.0000 0.2028 -0.1171 ( 25.13%) -0.5013* F 4 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.9160 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 38. (0.35103) BD*( 1) S 1- F 6 ( 74.87%) 0.8653* S 1 s( 34.68%)p 1.73( 59.84%)d 0.16( 5.48%) 0.0000 0.0000 0.5889 0.0025 0.0000 0.0000 0.7062 0.0353 0.0000 0.2215 0.0111 0.0000 -0.2215 -0.0111 0.0000 0.0000 0.0000 0.2028 -0.1171 ( 25.13%) -0.5013* F 6 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 -0.9160 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.0250 39. (0.26600) BD*( 1) S 1- F 7 ( 76.19%) 0.8729* S 1 s( 13.84%)p 5.87( 81.20%)d 0.36( 4.96%) 0.0000 0.0000 0.3720 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8967 -0.0448 0.0000 -0.0773 -0.0039 0.0000 0.0000 0.0000 -0.2155 -0.0565 ( 23.81%) -0.4880* F 7 s( 15.84%)p 5.30( 83.91%)d 0.02( 0.25%) 0.0000 0.3979 0.0006 0.0004 0.0000 0.0000 0.9160 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0250 40. (0.14840) RY ( 1) S 1 s( 2.95%)p 4.63( 13.64%)d28.28( 83.41%) 0.0000 0.0000 0.1717 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.2568 -0.0475 0.0000 -0.2568 0.0475 0.0000 0.0000 0.0000 -0.7909 0.4566 41. (0.06927) RY ( 2) S 1 s( 0.00%)p 1.00( 6.54%)d14.30( 93.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1597 0.0847 0.0000 -0.1597 0.0847 0.0000 0.0000 0.0000 0.4834 0.8372 42. (0.02626) 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 43. (0.02626) 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 44. (0.02626) RY ( 5) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 45. (0.01703) RY ( 6) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0499 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.01612) RY ( 7) S 1 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7012 0.0000 -0.0145 0.7012 0.0000 0.0000 0.0000 -0.0638 -0.1105 47. (0.01607) RY ( 8) S 1 s( 0.02%)p99.99( 99.37%)d25.61( 0.61%) 0.0000 0.0000 0.0147 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.7047 0.0000 0.0135 -0.7047 0.0000 0.0000 0.0000 -0.0676 0.0390 48. (0.00199) RY ( 9) S 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0033 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0031 0.0000 -0.0013 -0.0031 0.0000 0.0000 0.0000 -0.0046 0.0026 49. (0.00000) RY (10) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 50. (0.00056) RY ( 1) F 2 s( 78.36%)p 0.27( 21.47%)d 0.00( 0.17%) 0.0000 0.0006 0.8488 0.2513 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4633 0.0000 0.0000 0.0000 0.0000 -0.0410 51. (0.00050) RY ( 2) F 2 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4932 0.0000 0.0000 0.0000 52. (0.00050) RY ( 3) F 2 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 -0.4932 0.0000 0.0000 53. (0.00043) RY ( 4) F 2 s( 70.27%)p 0.19( 13.02%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3957 0.7390 0.0000 0.0000 0.0000 0.0000 0.0179 -0.3604 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( 24.45%)d 3.09( 75.55%) 57. (0.00003) RY ( 8) F 2 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 58. (0.00002) RY ( 9) F 2 s( 10.70%)p 2.64( 28.22%)d 5.71( 61.07%) 59. (0.00001) RY (10) F 2 s( 40.69%)p 0.92( 37.51%)d 0.54( 21.80%) 60. (0.00053) RY ( 1) F 3 s( 80.14%)p 0.24( 19.38%)d 0.01( 0.48%) 0.0000 -0.0007 0.8716 0.2040 0.0000 0.0000 0.0000 -0.4402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0600 0.0347 61. (0.00050) RY ( 2) F 3 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 -0.4932 0.0000 0.0000 0.0000 0.0000 62. (0.00050) RY ( 3) F 3 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 -0.4932 0.0000 0.0000 63. (0.00043) RY ( 4) F 3 s( 68.42%)p 0.22( 15.21%)d 0.24( 16.37%) 0.0000 -0.0074 -0.3410 0.7536 0.0000 0.0000 0.0187 -0.3895 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3504 -0.2023 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( 24.45%)d 3.09( 75.55%) 67. (0.00003) RY ( 8) F 3 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 68. (0.00002) RY ( 9) F 3 s( 10.83%)p 2.60( 28.17%)d 5.63( 61.00%) 69. (0.00001) RY (10) F 3 s( 40.63%)p 0.92( 37.48%)d 0.54( 21.89%) 70. (0.00056) RY ( 1) F 4 s( 78.36%)p 0.27( 21.47%)d 0.00( 0.17%) 0.0000 0.0006 0.8488 0.2513 0.0030 0.4633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0205 71. (0.00050) RY ( 2) F 4 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.4932 0.0000 0.0000 0.0000 0.0000 72. (0.00050) RY ( 3) F 4 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.4932 0.0000 0.0000 0.0000 73. (0.00043) RY ( 4) F 4 s( 70.27%)p 0.19( 13.02%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3957 0.7390 -0.0179 0.3604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 -0.2044 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( 24.45%)d 3.09( 75.55%) 77. (0.00003) RY ( 8) F 4 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 78. (0.00002) RY ( 9) F 4 s( 10.70%)p 2.64( 28.22%)d 5.71( 61.07%) 79. (0.00001) RY (10) F 4 s( 40.69%)p 0.92( 37.51%)d 0.54( 21.80%) 80. (0.00053) RY ( 1) F 5 s( 80.14%)p 0.24( 19.38%)d 0.01( 0.48%) 0.0000 -0.0007 0.8716 0.2040 0.0000 0.0000 0.0000 0.0000 0.0000 0.4402 0.0000 0.0000 0.0000 0.0000 -0.0693 81. (0.00050) RY ( 2) F 5 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 0.4932 0.0000 0.0000 82. (0.00050) RY ( 3) F 5 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 0.0000 0.4932 0.0000 0.0000 0.0000 83. (0.00043) RY ( 4) F 5 s( 68.42%)p 0.22( 15.21%)d 0.24( 16.37%) 0.0000 -0.0074 -0.3410 0.7536 0.0000 0.0000 0.0000 0.0000 -0.0187 0.3895 0.0000 0.0000 0.0000 0.0000 0.4046 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( 24.45%)d 3.09( 75.55%) 87. (0.00003) RY ( 8) F 5 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 88. (0.00002) RY ( 9) F 5 s( 10.83%)p 2.60( 28.17%)d 5.63( 61.00%) 89. (0.00001) RY (10) F 5 s( 40.63%)p 0.92( 37.48%)d 0.54( 21.89%) 90. (0.00056) RY ( 1) F 6 s( 78.36%)p 0.27( 21.47%)d 0.00( 0.17%) 0.0000 0.0006 0.8488 0.2513 -0.0030 -0.4633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0205 91. (0.00050) RY ( 2) F 6 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 -0.4932 0.0000 0.0000 0.0000 0.0000 92. (0.00050) RY ( 3) F 6 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 -0.4932 0.0000 0.0000 0.0000 93. (0.00043) RY ( 4) F 6 s( 70.27%)p 0.19( 13.02%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3957 0.7390 0.0179 -0.3604 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( 24.45%)d 3.09( 75.55%) 97. (0.00003) RY ( 8) F 6 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 98. (0.00002) RY ( 9) F 6 s( 10.70%)p 2.64( 28.22%)d 5.71( 61.07%) 99. (0.00001) RY (10) F 6 s( 40.69%)p 0.92( 37.51%)d 0.54( 21.80%) 100. (0.00056) RY ( 1) F 7 s( 78.36%)p 0.27( 21.47%)d 0.00( 0.17%) 0.0000 0.0006 0.8488 0.2513 0.0000 0.0000 0.0030 0.4633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0205 101. (0.00050) RY ( 2) F 7 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.0000 0.0000 0.4932 0.0000 0.0000 0.0000 0.0000 102. (0.00050) RY ( 3) F 7 s( 0.00%)p 1.00( 75.67%)d 0.32( 24.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.8697 0.0000 0.0000 0.4932 0.0000 0.0000 103. (0.00043) RY ( 4) F 7 s( 70.27%)p 0.19( 13.02%)d 0.24( 16.71%) 0.0000 -0.0070 -0.3957 0.7390 0.0000 0.0000 -0.0179 0.3604 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( 24.45%)d 3.09( 75.55%) 107. (0.00003) RY ( 8) F 7 s( 0.00%)p 1.00( 24.45%)d 3.09( 75.55%) 108. (0.00002) RY ( 9) F 7 s( 10.70%)p 2.64( 28.22%)d 5.71( 61.07%) 109. (0.00001) RY (10) F 7 s( 40.69%)p 0.92( 37.51%)d 0.54( 21.80%) 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 0.0 -- -- -- -- 14. LP ( 3) F 2 -- -- 90.3 270.0 -- -- -- -- 16. LP ( 2) F 3 -- -- 90.0 180.3 -- -- -- -- 17. LP ( 3) F 3 -- -- 179.7 270.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 90.0 89.7 -- -- -- -- 21. LP ( 3) F 4 -- -- 179.7 0.0 -- -- -- -- 23. LP ( 2) F 5 -- -- 89.7 180.0 -- -- -- -- 24. LP ( 3) F 5 -- -- 89.7 270.0 -- -- -- -- 25. LP ( 4) F 5 -- -- 180.0 0.0 -- -- -- -- 27. LP ( 2) F 6 -- -- 90.0 90.3 -- -- -- -- 28. LP ( 3) F 6 -- -- 179.7 180.0 -- -- -- -- 30. LP ( 2) F 7 -- -- 90.0 0.3 -- -- -- -- 31. LP ( 3) F 7 -- -- 0.3 90.0 -- -- -- -- 32. BD ( 1) S 1- F 2 0.0 0.0 3.3 90.0 3.3 -- -- -- 33. BD ( 1) S 1- F 4 90.0 180.0 98.8 171.1 12.5 -- -- -- 34. BD ( 1) S 1- F 6 90.0 0.0 98.8 8.9 12.5 -- -- -- 35. BD ( 1) S 1- F 7 90.0 270.0 93.3 270.0 3.3 -- -- -- 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 46. RY ( 7) S 1 1.84 1.44 0.046 12. LP ( 1) F 2 47. RY ( 8) S 1 1.83 1.44 0.046 13. LP ( 2) F 2 37. BD*( 1) S 1- F 4 7.23 0.43 0.050 13. LP ( 2) F 2 38. BD*( 1) S 1- F 6 7.23 0.43 0.050 13. LP ( 2) F 2 44. RY ( 5) S 1 4.65 1.14 0.065 13. LP ( 2) F 2 45. RY ( 6) S 1 0.67 0.88 0.022 14. LP ( 3) F 2 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 14. LP ( 3) F 2 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 14. LP ( 3) F 2 39. BD*( 1) S 1- F 7 10.22 0.50 0.064 14. LP ( 3) F 2 42. RY ( 3) S 1 4.65 1.14 0.065 19. LP ( 1) F 4 38. BD*( 1) S 1- F 6 7.46 0.99 0.077 19. LP ( 1) F 4 45. RY ( 6) S 1 4.03 1.43 0.068 20. LP ( 2) F 4 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 20. LP ( 2) F 4 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 20. LP ( 2) F 4 39. BD*( 1) S 1- F 7 10.22 0.50 0.064 20. LP ( 2) F 4 43. RY ( 4) S 1 4.65 1.14 0.065 21. LP ( 3) F 4 36. BD*( 1) S 1- F 2 10.22 0.50 0.064 21. LP ( 3) F 4 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 21. LP ( 3) F 4 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 21. LP ( 3) F 4 44. RY ( 5) S 1 4.65 1.14 0.065 26. LP ( 1) F 6 37. BD*( 1) S 1- F 4 7.46 0.99 0.077 26. LP ( 1) F 6 45. RY ( 6) S 1 4.03 1.43 0.068 27. LP ( 2) F 6 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 27. LP ( 2) F 6 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 27. LP ( 2) F 6 39. BD*( 1) S 1- F 7 10.22 0.50 0.064 27. LP ( 2) F 6 43. RY ( 4) S 1 4.65 1.14 0.065 28. LP ( 3) F 6 36. BD*( 1) S 1- F 2 10.22 0.50 0.064 28. LP ( 3) F 6 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 28. LP ( 3) F 6 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 28. LP ( 3) F 6 44. RY ( 5) S 1 4.65 1.14 0.065 29. LP ( 1) F 7 46. RY ( 7) S 1 1.84 1.44 0.046 29. LP ( 1) F 7 47. RY ( 8) S 1 1.83 1.44 0.046 30. LP ( 2) F 7 37. BD*( 1) S 1- F 4 7.23 0.43 0.050 30. LP ( 2) F 7 38. BD*( 1) S 1- F 6 7.23 0.43 0.050 30. LP ( 2) F 7 43. RY ( 4) S 1 4.65 1.14 0.065 30. LP ( 2) F 7 45. RY ( 6) S 1 0.67 0.88 0.022 31. LP ( 3) F 7 36. BD*( 1) S 1- F 2 10.22 0.50 0.064 31. LP ( 3) F 7 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 31. LP ( 3) F 7 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 31. LP ( 3) F 7 42. RY ( 3) S 1 4.65 1.14 0.065 32. BD ( 1) S 1- F 2 36. BD*( 1) S 1- F 2 1.67 0.89 0.034 32. BD ( 1) S 1- F 2 37. BD*( 1) S 1- F 4 9.19 0.82 0.078 32. BD ( 1) S 1- F 2 38. BD*( 1) S 1- F 6 9.19 0.82 0.078 32. BD ( 1) S 1- F 2 39. BD*( 1) S 1- F 7 3.88 0.89 0.052 32. BD ( 1) S 1- F 2 40. RY ( 1) S 1 2.68 1.66 0.060 32. BD ( 1) S 1- F 2 41. RY ( 2) S 1 1.01 1.80 0.038 33. BD ( 1) S 1- F 4 36. BD*( 1) S 1- F 2 12.97 0.90 0.097 33. BD ( 1) S 1- F 4 37. BD*( 1) S 1- F 4 3.63 0.84 0.049 33. BD ( 1) S 1- F 4 39. BD*( 1) S 1- F 7 12.97 0.90 0.097 33. BD ( 1) S 1- F 4 40. RY ( 1) S 1 4.74 1.67 0.080 34. BD ( 1) S 1- F 6 36. BD*( 1) S 1- F 2 12.97 0.90 0.097 34. BD ( 1) S 1- F 6 38. BD*( 1) S 1- F 6 3.63 0.84 0.049 34. BD ( 1) S 1- F 6 39. BD*( 1) S 1- F 7 12.97 0.90 0.097 34. BD ( 1) S 1- F 6 40. RY ( 1) S 1 4.74 1.67 0.080 35. BD ( 1) S 1- F 7 36. BD*( 1) S 1- F 2 3.88 0.89 0.052 35. BD ( 1) S 1- F 7 37. BD*( 1) S 1- F 4 9.19 0.82 0.078 35. BD ( 1) S 1- F 7 38. BD*( 1) S 1- F 6 9.19 0.82 0.078 35. BD ( 1) S 1- F 7 39. BD*( 1) S 1- F 7 1.67 0.89 0.034 35. BD ( 1) S 1- F 7 40. RY ( 1) S 1 2.68 1.66 0.060 35. BD ( 1) S 1- F 7 41. RY ( 2) S 1 1.01 1.80 0.038 from unit 1 to unit 2 14. LP ( 3) F 2 60. RY ( 1) F 3 0.08 3.57 0.015 14. LP ( 3) F 2 62. RY ( 3) F 3 0.06 2.02 0.010 14. LP ( 3) F 2 63. RY ( 4) F 3 0.05 3.21 0.012 20. LP ( 2) F 4 60. RY ( 1) F 3 0.08 3.57 0.015 20. LP ( 2) F 4 61. RY ( 2) F 3 0.06 2.02 0.010 20. LP ( 2) F 4 63. RY ( 4) F 3 0.05 3.21 0.012 27. LP ( 2) F 6 60. RY ( 1) F 3 0.08 3.57 0.015 27. LP ( 2) F 6 61. RY ( 2) F 3 0.06 2.02 0.010 27. LP ( 2) F 6 63. RY ( 4) F 3 0.05 3.21 0.012 29. LP ( 1) F 7 63. RY ( 4) F 3 0.06 3.77 0.013 32. BD ( 1) S 1- F 2 60. RY ( 1) F 3 0.12 3.96 0.019 33. BD ( 1) S 1- F 4 60. RY ( 1) F 3 0.65 3.97 0.045 34. BD ( 1) S 1- F 6 60. RY ( 1) F 3 0.65 3.97 0.045 35. BD ( 1) S 1- F 7 60. RY ( 1) F 3 0.22 3.96 0.026 from unit 1 to unit 3 12. LP ( 1) F 2 83. RY ( 4) F 5 0.06 3.77 0.013 21. LP ( 3) F 4 80. RY ( 1) F 5 0.08 3.57 0.015 21. LP ( 3) F 4 82. RY ( 3) F 5 0.06 2.02 0.010 21. LP ( 3) F 4 83. RY ( 4) F 5 0.05 3.21 0.012 28. LP ( 3) F 6 80. RY ( 1) F 5 0.08 3.57 0.015 28. LP ( 3) F 6 82. RY ( 3) F 5 0.06 2.02 0.010 28. LP ( 3) F 6 83. RY ( 4) F 5 0.05 3.21 0.012 31. LP ( 3) F 7 80. RY ( 1) F 5 0.08 3.57 0.015 31. LP ( 3) F 7 81. RY ( 2) F 5 0.06 2.02 0.010 31. LP ( 3) F 7 83. RY ( 4) F 5 0.05 3.21 0.012 32. BD ( 1) S 1- F 2 80. RY ( 1) F 5 0.22 3.96 0.026 33. BD ( 1) S 1- F 4 80. RY ( 1) F 5 0.65 3.97 0.045 34. BD ( 1) S 1- F 6 80. RY ( 1) F 5 0.65 3.97 0.045 35. BD ( 1) S 1- F 7 80. RY ( 1) F 5 0.12 3.96 0.019 from unit 2 to unit 1 15. LP ( 1) F 3 36. BD*( 1) S 1- F 2 1.09 1.05 0.030 15. LP ( 1) F 3 37. BD*( 1) S 1- F 4 4.28 0.99 0.058 15. LP ( 1) F 3 38. BD*( 1) S 1- F 6 4.28 0.99 0.058 15. LP ( 1) F 3 39. BD*( 1) S 1- F 7 14.94 1.05 0.112 15. LP ( 1) F 3 40. RY ( 1) S 1 2.28 1.83 0.058 15. LP ( 1) F 3 41. RY ( 2) S 1 1.10 1.97 0.041 15. LP ( 1) F 3 46. RY ( 7) S 1 1.60 1.44 0.043 15. LP ( 1) F 3 47. RY ( 8) S 1 1.64 1.44 0.043 15. LP ( 1) F 3 48. RY ( 9) S 1 0.37 2.18 0.026 16. LP ( 2) F 3 37. BD*( 1) S 1- F 4 7.23 0.43 0.050 16. LP ( 2) F 3 38. BD*( 1) S 1- F 6 7.23 0.43 0.050 16. LP ( 2) F 3 43. RY ( 4) S 1 4.65 1.14 0.065 16. LP ( 2) F 3 45. RY ( 6) S 1 0.67 0.88 0.022 16. LP ( 2) F 3 70. RY ( 1) F 4 0.07 3.53 0.014 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 0.06 3.26 0.013 16. LP ( 2) F 3 90. RY ( 1) F 6 0.07 3.53 0.014 16. LP ( 2) F 3 91. RY ( 2) F 6 0.06 2.02 0.010 16. LP ( 2) F 3 93. RY ( 4) F 6 0.06 3.26 0.013 17. LP ( 3) F 3 36. BD*( 1) S 1- F 2 10.22 0.50 0.064 17. LP ( 3) F 3 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 17. LP ( 3) F 3 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 17. LP ( 3) F 3 39. BD*( 1) S 1- F 7 0.07 0.50 0.005 17. LP ( 3) F 3 40. RY ( 1) S 1 0.47 1.27 0.022 17. LP ( 3) F 3 41. RY ( 2) S 1 0.19 1.41 0.014 17. LP ( 3) F 3 42. RY ( 3) S 1 4.65 1.14 0.065 17. LP ( 3) F 3 46. RY ( 7) S 1 0.26 0.89 0.014 17. LP ( 3) F 3 47. RY ( 8) S 1 0.26 0.88 0.014 17. LP ( 3) F 3 50. RY ( 1) F 2 0.07 3.53 0.014 17. LP ( 3) F 3 52. RY ( 3) F 2 0.06 2.02 0.010 17. LP ( 3) F 3 53. RY ( 4) F 2 0.06 3.26 0.013 18. LP ( 4) F 3 36. BD*( 1) S 1- F 2 15.59 0.65 0.090 18. LP ( 4) F 3 37. BD*( 1) S 1- F 4 57.33 0.58 0.163 18. LP ( 4) F 3 38. BD*( 1) S 1- F 6 57.33 0.58 0.163 18. LP ( 4) F 3 39. BD*( 1) S 1- F 7 54.10 0.65 0.167 18. LP ( 4) F 3 40. RY ( 1) S 1 28.91 1.42 0.181 18. LP ( 4) F 3 41. RY ( 2) S 1 21.39 1.56 0.163 18. LP ( 4) F 3 46. RY ( 7) S 1 0.36 1.04 0.017 18. LP ( 4) F 3 47. RY ( 8) S 1 0.15 1.03 0.011 18. LP ( 4) F 3 49. RY (10) S 1 0.23 4.68 0.030 18. LP ( 4) F 3 56. RY ( 7) F 2 0.11 2.27 0.014 18. LP ( 4) F 3 76. RY ( 7) F 4 0.11 2.27 0.014 18. LP ( 4) F 3 96. RY ( 7) F 6 0.11 2.27 0.014 18. LP ( 4) F 3 100. RY ( 1) F 7 0.20 3.68 0.024 18. LP ( 4) F 3 103. RY ( 4) F 7 0.13 3.41 0.019 within unit 2 18. LP ( 4) F 3 60. RY ( 1) F 3 0.61 3.72 0.043 18. LP ( 4) F 3 68. RY ( 9) F 3 0.67 2.26 0.035 from unit 2 to unit 3 17. LP ( 3) F 3 80. RY ( 1) F 5 0.08 3.57 0.015 17. LP ( 3) F 3 81. RY ( 2) F 5 0.06 2.02 0.010 17. LP ( 3) F 3 83. RY ( 4) F 5 0.05 3.21 0.012 18. LP ( 4) F 3 86. RY ( 7) F 5 0.11 2.27 0.014 from unit 3 to unit 1 22. LP ( 1) F 5 36. BD*( 1) S 1- F 2 14.94 1.05 0.112 22. LP ( 1) F 5 37. BD*( 1) S 1- F 4 4.28 0.99 0.058 22. LP ( 1) F 5 38. BD*( 1) S 1- F 6 4.28 0.99 0.058 22. LP ( 1) F 5 39. BD*( 1) S 1- F 7 1.09 1.05 0.030 22. LP ( 1) F 5 40. RY ( 1) S 1 2.28 1.83 0.058 22. LP ( 1) F 5 41. RY ( 2) S 1 1.10 1.97 0.041 22. LP ( 1) F 5 46. RY ( 7) S 1 1.60 1.44 0.043 22. LP ( 1) F 5 47. RY ( 8) S 1 1.64 1.44 0.043 22. LP ( 1) F 5 48. RY ( 9) S 1 0.37 2.18 0.026 23. LP ( 2) F 5 37. BD*( 1) S 1- F 4 7.23 0.43 0.050 23. LP ( 2) F 5 38. BD*( 1) S 1- F 6 7.23 0.43 0.050 23. LP ( 2) F 5 44. RY ( 5) S 1 4.65 1.14 0.065 23. LP ( 2) F 5 45. RY ( 6) S 1 0.67 0.88 0.022 23. LP ( 2) F 5 70. RY ( 1) F 4 0.07 3.53 0.014 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 0.06 3.26 0.013 23. LP ( 2) F 5 90. RY ( 1) F 6 0.07 3.53 0.014 23. LP ( 2) F 5 92. RY ( 3) F 6 0.06 2.02 0.010 23. LP ( 2) F 5 93. RY ( 4) F 6 0.06 3.26 0.013 24. LP ( 3) F 5 36. BD*( 1) S 1- F 2 0.07 0.50 0.005 24. LP ( 3) F 5 37. BD*( 1) S 1- F 4 0.69 0.43 0.015 24. LP ( 3) F 5 38. BD*( 1) S 1- F 6 0.69 0.43 0.015 24. LP ( 3) F 5 39. BD*( 1) S 1- F 7 10.22 0.50 0.064 24. LP ( 3) F 5 40. RY ( 1) S 1 0.47 1.27 0.022 24. LP ( 3) F 5 41. RY ( 2) S 1 0.19 1.41 0.014 24. LP ( 3) F 5 42. RY ( 3) S 1 4.65 1.14 0.065 24. LP ( 3) F 5 46. RY ( 7) S 1 0.26 0.89 0.014 24. LP ( 3) F 5 47. RY ( 8) S 1 0.26 0.88 0.014 24. LP ( 3) F 5 100. RY ( 1) F 7 0.07 3.53 0.014 24. LP ( 3) F 5 102. RY ( 3) F 7 0.06 2.02 0.010 24. LP ( 3) F 5 103. RY ( 4) F 7 0.06 3.26 0.013 25. LP ( 4) F 5 36. BD*( 1) S 1- F 2 54.10 0.65 0.167 25. LP ( 4) F 5 37. BD*( 1) S 1- F 4 57.33 0.58 0.163 25. LP ( 4) F 5 38. BD*( 1) S 1- F 6 57.33 0.58 0.163 25. LP ( 4) F 5 39. BD*( 1) S 1- F 7 15.59 0.65 0.090 25. LP ( 4) F 5 40. RY ( 1) S 1 28.91 1.42 0.181 25. LP ( 4) F 5 41. RY ( 2) S 1 21.39 1.56 0.163 25. LP ( 4) F 5 46. RY ( 7) S 1 0.36 1.04 0.017 25. LP ( 4) F 5 47. RY ( 8) S 1 0.15 1.03 0.011 25. LP ( 4) F 5 49. RY (10) S 1 0.23 4.68 0.030 25. LP ( 4) F 5 50. RY ( 1) F 2 0.20 3.68 0.024 25. LP ( 4) F 5 53. RY ( 4) F 2 0.13 3.41 0.019 25. LP ( 4) F 5 77. RY ( 8) F 4 0.11 2.27 0.014 25. LP ( 4) F 5 97. RY ( 8) F 6 0.11 2.27 0.014 25. LP ( 4) F 5 106. RY ( 7) F 7 0.11 2.27 0.014 from unit 3 to unit 2 24. LP ( 3) F 5 60. RY ( 1) F 3 0.08 3.57 0.015 24. LP ( 3) F 5 62. RY ( 3) F 3 0.06 2.02 0.010 24. LP ( 3) F 5 63. RY ( 4) F 3 0.05 3.21 0.012 25. LP ( 4) F 5 66. RY ( 7) F 3 0.11 2.27 0.014 within unit 3 25. LP ( 4) F 5 80. RY ( 1) F 5 0.61 3.72 0.043 25. LP ( 4) F 5 88. RY ( 9) F 5 0.67 2.26 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F4S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.37202 2. CR ( 2) S 1 1.99999 -9.31093 3. CR ( 3) S 1 1.99998 -6.30493 4. CR ( 4) S 1 1.99998 -6.30493 5. CR ( 5) S 1 1.99998 -6.30493 6. CR ( 1) F 2 2.00000 -24.76762 8. CR ( 1) F 4 2.00000 -24.76762 10. CR ( 1) F 6 2.00000 -24.76762 11. CR ( 1) F 7 2.00000 -24.76762 12. LP ( 1) F 2 1.98844 -1.02570 46(v),47(v),83(r) 13. LP ( 2) F 2 1.96280 -0.47120 37(v),38(v),44(v),45(v) 14. LP ( 3) F 2 1.96280 -0.47120 39(v),42(v),37(v),38(v) 60(r),62(r),63(r) 19. LP ( 1) F 4 1.98844 -1.02570 38(v),45(v) 20. LP ( 2) F 4 1.96280 -0.47120 39(v),43(v),37(g),38(v) 60(r),61(r),63(r) 21. LP ( 3) F 4 1.96280 -0.47120 36(v),44(v),37(g),38(v) 80(r),82(r),83(r) 26. LP ( 1) F 6 1.98844 -1.02570 37(v),45(v) 27. LP ( 2) F 6 1.96280 -0.47120 39(v),43(v),37(v),38(g) 60(r),61(r),63(r) 28. LP ( 3) F 6 1.96280 -0.47120 36(v),44(v),37(v),38(g) 80(r),82(r),83(r) 29. LP ( 1) F 7 1.98844 -1.02570 46(v),47(v),63(r) 30. LP ( 2) F 7 1.96280 -0.47120 37(v),38(v),43(v),45(v) 31. LP ( 3) F 7 1.96280 -0.47120 36(v),42(v),37(v),38(v) 80(r),81(r),83(r) 32. BD ( 1) S 1- F 2 1.95366 -0.86222 37(g),38(g),39(g),40(g) 36(g),41(g),80(r),60(r) 33. BD ( 1) S 1- F 4 1.95487 -0.87379 36(g),39(g),40(g),37(g) 60(r),80(r) 34. BD ( 1) S 1- F 6 1.95487 -0.87379 36(g),39(g),40(g),38(g) 60(r),80(r) 35. BD ( 1) S 1- F 7 1.95366 -0.86222 37(g),38(g),36(g),40(g) 39(g),41(g),60(r),80(r) ------ non-Lewis ---------------------------------- 36. BD*( 1) S 1- F 2 0.26600 0.02754 37. BD*( 1) S 1- F 4 0.35103 -0.03793 38. BD*( 1) S 1- F 6 0.35103 -0.03793 39. BD*( 1) S 1- F 7 0.26600 0.02754 40. RY ( 1) S 1 0.14840 0.79937 41. RY ( 2) S 1 0.06927 0.94124 42. RY ( 3) S 1 0.02626 0.66748 43. RY ( 4) S 1 0.02626 0.66748 44. RY ( 5) S 1 0.02626 0.66748 45. RY ( 6) S 1 0.01703 0.40735 46. RY ( 7) S 1 0.01612 0.41887 47. RY ( 8) S 1 0.01607 0.41257 48. RY ( 9) S 1 0.00199 1.15586 49. RY (10) S 1 0.00000 4.06180 50. RY ( 1) F 2 0.00056 3.05558 51. RY ( 2) F 2 0.00050 1.55275 52. RY ( 3) F 2 0.00050 1.55275 53. RY ( 4) F 2 0.00043 2.78685 54. RY ( 5) F 2 0.00008 1.82676 55. RY ( 6) F 2 0.00007 1.77378 56. RY ( 7) F 2 0.00003 1.64941 57. RY ( 8) F 2 0.00003 1.64941 58. RY ( 9) F 2 0.00002 1.63454 59. RY (10) F 2 0.00001 2.62338 70. RY ( 1) F 4 0.00056 3.05558 71. RY ( 2) F 4 0.00050 1.55275 72. RY ( 3) F 4 0.00050 1.55275 73. RY ( 4) F 4 0.00043 2.78685 74. RY ( 5) F 4 0.00008 1.82676 75. RY ( 6) F 4 0.00007 1.77378 76. RY ( 7) F 4 0.00003 1.64941 77. RY ( 8) F 4 0.00003 1.64941 78. RY ( 9) F 4 0.00002 1.63454 79. RY (10) F 4 0.00001 2.62338 90. RY ( 1) F 6 0.00056 3.05558 91. RY ( 2) F 6 0.00050 1.55275 92. RY ( 3) F 6 0.00050 1.55275 93. RY ( 4) F 6 0.00043 2.78685 94. RY ( 5) F 6 0.00008 1.82676 95. RY ( 6) F 6 0.00007 1.77378 96. RY ( 7) F 6 0.00003 1.64941 97. RY ( 8) F 6 0.00003 1.64941 98. RY ( 9) F 6 0.00002 1.63454 99. RY (10) F 6 0.00001 2.62338 100. RY ( 1) F 7 0.00056 3.05558 101. RY ( 2) F 7 0.00050 1.55275 102. RY ( 3) F 7 0.00050 1.55275 103. RY ( 4) F 7 0.00043 2.78685 104. RY ( 5) F 7 0.00008 1.82676 105. RY ( 6) F 7 0.00007 1.77378 106. RY ( 7) F 7 0.00003 1.64941 107. RY ( 8) F 7 0.00003 1.64941 108. RY ( 9) F 7 0.00002 1.63454 109. RY (10) F 7 0.00001 2.62338 ------------------------------- Total Lewis 49.47318 ( 96.8850%) Valence non-Lewis 1.23407 ( 2.4167%) Rydberg non-Lewis 0.35657 ( 0.6983%) ------------------------------- Total unit 1 51.06382 (100.0000%) Charge unit 1 0.93618 Molecular unit 2 (F) ------ Lewis -------------------------------------- 7. CR ( 1) F 3 2.00000 -24.76762 15. LP ( 1) F 3 1.98844 -1.02570 39(r),37(r),38(r),40(r) 47(r),46(r),41(r),36(r) 48(r) 16. LP ( 2) F 3 1.96280 -0.47120 37(r),38(r),43(r),45(r) 70(r),90(r),73(r),93(r) 71(r),91(r) 17. LP ( 3) F 3 1.96280 -0.47120 36(r),42(r),37(r),38(r) 40(r),47(r),46(r),41(r) 80(r),39(r),50(r),53(r) 52(r),81(r),83(r) 18. LP ( 4) F 3 1.55185 -0.62149 37(r),38(r),39(r),40(r) 41(r),36(r),68(g),60(g) 46(r),49(r),100(r),47(r) 103(r),56(r),76(r),86(r) 96(r) ------ non-Lewis ---------------------------------- 60. RY ( 1) F 3 0.00053 3.09725 61. RY ( 2) F 3 0.00050 1.55275 62. RY ( 3) F 3 0.00050 1.55275 63. RY ( 4) F 3 0.00043 2.74272 64. RY ( 5) F 3 0.00008 1.82676 65. RY ( 6) F 3 0.00007 1.77378 66. RY ( 7) F 3 0.00003 1.64941 67. RY ( 8) F 3 0.00003 1.64941 68. RY ( 9) F 3 0.00002 1.63495 69. RY (10) F 3 0.00001 2.62587 ------------------------------- Total Lewis 9.46590 ( 99.9769%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00219 ( 0.0231%) ------------------------------- Total unit 2 9.46809 (100.0000%) Charge unit 2 -0.46809 Molecular unit 3 (F) ------ Lewis -------------------------------------- 9. CR ( 1) F 5 2.00000 -24.76762 22. LP ( 1) F 5 1.98844 -1.02570 36(r),37(r),38(r),40(r) 47(r),46(r),41(r),39(r) 48(r) 23. LP ( 2) F 5 1.96280 -0.47120 37(r),38(r),44(r),45(r) 70(r),90(r),73(r),93(r) 72(r),92(r) 24. LP ( 3) F 5 1.96280 -0.47120 39(r),42(r),37(r),38(r) 40(r),47(r),46(r),41(r) 60(r),36(r),100(r),103(r) 62(r),102(r),63(r) 25. LP ( 4) F 5 1.55185 -0.62149 37(r),38(r),36(r),40(r) 41(r),39(r),88(g),80(g) 46(r),49(r),50(r),47(r) 53(r),66(r),77(r),97(r) 106(r) ------ non-Lewis ---------------------------------- 80. RY ( 1) F 5 0.00053 3.09725 81. RY ( 2) F 5 0.00050 1.55275 82. RY ( 3) F 5 0.00050 1.55275 83. RY ( 4) F 5 0.00043 2.74272 84. RY ( 5) F 5 0.00008 1.82676 85. RY ( 6) F 5 0.00007 1.77378 86. RY ( 7) F 5 0.00003 1.64941 87. RY ( 8) F 5 0.00003 1.64941 88. RY ( 9) F 5 0.00002 1.63495 89. RY (10) F 5 0.00001 2.62587 ------------------------------- Total Lewis 9.46590 ( 99.9769%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00219 ( 0.0231%) ------------------------------- Total unit 3 9.46809 (100.0000%) Charge unit 3 -0.46809 $CHOOSE 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 NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Oh symmetry, 48 symmetry operator(s), 48 unique atom permutation(s) 12 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 11 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 12/12 0.09211454 12 12 0 123 0 0.667 0.667 2 12/216 0.09211454 1 255 0 0 0 0.000 0.000 QPNRT(12/216): D(0)=0.12100583; D(w)=0.09211454; dbmax=0.000; dbrms=0.000 Timing(sec): search=2.36; Gram matrix=0.52; minimize=0.00; other=0.19 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 1 0 1 1 2. F 1 3 0 0 0 0 0 3. F 0 0 4 0 0 0 0 4. F 1 0 0 3 0 0 0 5. F 0 0 0 0 4 0 0 6. F 1 0 0 0 0 3 0 7. F 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 8.33 2 8.33 ( S 1- F 2), S 1- F 3, S 1- F 5, ( S 1- F 7), F 2, ( F 3), ( F 5), F 7 3 8.33 S 1- F 3, ( S 1- F 4), ( F 3), F 4 4 8.33 ( S 1- F 2), S 1- F 3, S 1- F 5, ( S 1- F 6), F 2, ( F 3), ( F 5), F 6 5 8.33 S 1- F 3, S 1- F 5, ( S 1- F 6), ( S 1- F 7), ( F 3), ( F 5), F 6, F 7 6 8.33 S 1- F 5, ( S 1- F 6), ( F 5), F 6 7 8.33 S 1- F 3, ( S 1- F 4), S 1- F 5, ( S 1- F 7), ( F 3), F 4, ( F 5), F 7 8 8.33 ( S 1- F 4), S 1- F 5, F 4, ( F 5) 9 8.33 ( S 1- F 2), S 1- F 3, ( S 1- F 4), S 1- F 5, F 2, ( F 3), F 4, ( F 5) 10 8.33 S 1- F 3, ( S 1- F 6), ( F 3), F 6 11 8.33 ( S 1- F 2), S 1- F 5, F 2, ( F 5) 12 8.33 S 1- F 3, ( S 1- F 7), ( F 3), F 7 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0000 0.6667 0.6667 0.6667 0.6667 0.6667 0.6667 c --- 0.3263 0.3263 0.3263 0.3263 0.3263 0.3263 i --- 0.3404 0.3404 0.3404 0.3404 0.3404 0.3404 2. F t 0.6667 3.3333 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3263 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3404 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. F t 0.6667 0.0000 3.3333 0.0000 0.0000 0.0000 0.0000 c 0.3263 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.3404 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. F t 0.6667 0.0000 0.0000 3.3333 0.0000 0.0000 0.0000 c 0.3263 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.3404 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. F t 0.6667 0.0000 0.0000 0.0000 3.3333 0.0000 0.0000 c 0.3263 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.3404 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. F t 0.6667 0.0000 0.0000 0.0000 0.0000 3.3333 0.0000 c 0.3263 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3404 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. F t 0.6667 0.0000 0.0000 0.0000 0.0000 0.0000 3.3333 c 0.3263 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3404 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. S 4.0000 1.9576 2.0424 8.0000 2. F 0.6667 0.3263 0.3404 8.0000 3. F 0.6667 0.3263 0.3404 8.0000 4. F 0.6667 0.3263 0.3404 8.0000 5. F 0.6667 0.3263 0.3404 8.0000 6. F 0.6667 0.3263 0.3404 8.0000 7. F 0.6667 0.3263 0.3404 8.0000 $NRTSTR STR ! Wgt=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 LONE 2 3 3 4 4 3 5 3 6 4 7 3 END BOND S 1 2 S 1 4 S 1 5 S 1 7 END END STR ! Wgt=8.33%; rhoNL=1.59502; D(0)=0.12101 LONE 2 3 3 3 4 4 5 3 6 3 7 4 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt=8.33%; rhoNL=1.59502; D(0)=0.12101 LONE 2 3 3 4 4 4 5 3 6 3 7 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 END END STR ! Wgt=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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=8.33%; rhoNL=1.59502; D(0)=0.12101 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 $END NBO analysis completed in 3.47 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 51320074 words (391.54 MB) Maximum scratch memory used by G16NBO was 26763 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/456326/Gau-17110.EUF" Read unf file /scratch/webmo-13362/456326/Gau-17110.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title SF6 NAtoms= 7 NBasis= 109 NBsUse= 109 ICharg= 0 Multip= 1 NE= 70 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 7 LenBuf= 2048 NRI=1 N= 7 Recovered energy= -997.106811694 dipole= -0.000000000000 0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\F6S1\ZDANOVSKAIA\13-Feb-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ SF6\\0,1\S\F,1,1.600365\F,1,1.600365,2,90.\F,1,1.600365,2,90.,3,-90.,0 \F,1,1.600365,3,90.,2,180.,0\F,1,1.600365,2,90.,3,90.,0\F,1,1.600365,2 ,90.,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-997.1068117\RM SD=6.802e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(S1) ,3C4(F1.F1)]\\@ The archive entry for this job was punched. ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 09:25:16 2020.