Entering Gaussian System, Link 0=g09 Initial command: /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe "/scr/81844.mgmt.skoltech.ru/SF6_molec_B3LYPp2p_nbo/Gau-19494.inp" -scrdir="/scr/81844.mgmt.skoltech.ru/SF6_molec_B3LYPp2p_nbo/" Entering Link 1 = /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe PID= 19512. 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: ES64L-G09RevD.01 24-Apr-2013 4-Oct-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=24GB %rwf=SF6_molec_B3LYPp2p_nbo.rwf ------------------------------------------------- #P B3LYP 6-31G* gfprint pop(NBO,SaveNBOs) Density ------------------------------------------------- 1/30=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 4 14:10:58 2016, MaxMem= 3221225472 cpu: 1.1 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l101.exe) Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0. F 1.60036 0. 0. F 0. -1.60036 0. F -1.60036 0. 0. F 0. 1.60036 0. F 0. 0. 1.60036 F 0. 0. -1.60036 NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 IAtWgt= 32 19 19 19 19 19 19 AtmWgt= 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 NucSpn= 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 AtZNuc= 16.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 Leave Link 101 at Tue Oct 4 14:10:58 2016, MaxMem= 3221225472 cpu: 0.5 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l202.exe) 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 1.600359 0.000000 0.000000 3 9 0 0.000000 -1.600359 0.000000 4 9 0 -1.600359 0.000000 0.000000 5 9 0 0.000000 1.600359 0.000000 6 9 0 0.000000 0.000000 1.600359 7 9 0 0.000000 0.000000 -1.600359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600359 0.000000 3 F 1.600359 2.263249 0.000000 4 F 1.600359 3.200718 2.263249 0.000000 5 F 1.600359 2.263249 3.200718 2.263249 0.000000 6 F 1.600359 2.263249 2.263249 2.263249 2.263249 7 F 1.600359 2.263249 2.263249 2.263249 2.263249 6 7 6 F 0.000000 7 F 3.200718 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 1.600359 3 9 0 0.000000 1.600359 0.000000 4 9 0 0.000000 0.000000 -1.600359 5 9 0 0.000000 -1.600359 0.000000 6 9 0 1.600359 0.000000 0.000000 7 9 0 -1.600359 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5966013 2.5966013 2.5966013 Leave Link 202 at Tue Oct 4 14:10:58 2016, MaxMem= 3221225472 cpu: 0.5 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 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 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 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 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 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 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom F2 Shell 6 S 6 bf 20 - 20 0.000000000000 0.000000000000 3.024240224299 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 Atom F2 Shell 7 SP 3 bf 21 - 24 0.000000000000 0.000000000000 3.024240224299 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 Atom F2 Shell 8 SP 1 bf 25 - 28 0.000000000000 0.000000000000 3.024240224299 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 9 D 1 bf 29 - 34 0.000000000000 0.000000000000 3.024240224299 0.8000000000D+00 0.1000000000D+01 Atom F3 Shell 10 S 6 bf 35 - 35 0.000000000000 3.024240224299 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 Atom F3 Shell 11 SP 3 bf 36 - 39 0.000000000000 3.024240224299 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 Atom F3 Shell 12 SP 1 bf 40 - 43 0.000000000000 3.024240224299 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 13 D 1 bf 44 - 49 0.000000000000 3.024240224299 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F4 Shell 14 S 6 bf 50 - 50 0.000000000000 0.000000000000 -3.024240224299 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 Atom F4 Shell 15 SP 3 bf 51 - 54 0.000000000000 0.000000000000 -3.024240224299 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 Atom F4 Shell 16 SP 1 bf 55 - 58 0.000000000000 0.000000000000 -3.024240224299 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F4 Shell 17 D 1 bf 59 - 64 0.000000000000 0.000000000000 -3.024240224299 0.8000000000D+00 0.1000000000D+01 Atom F5 Shell 18 S 6 bf 65 - 65 0.000000000000 -3.024240224299 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 Atom F5 Shell 19 SP 3 bf 66 - 69 0.000000000000 -3.024240224299 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 Atom F5 Shell 20 SP 1 bf 70 - 73 0.000000000000 -3.024240224299 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 21 D 1 bf 74 - 79 0.000000000000 -3.024240224299 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F6 Shell 22 S 6 bf 80 - 80 3.024240224299 0.000000000000 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 Atom F6 Shell 23 SP 3 bf 81 - 84 3.024240224299 0.000000000000 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 Atom F6 Shell 24 SP 1 bf 85 - 88 3.024240224299 0.000000000000 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F6 Shell 25 D 1 bf 89 - 94 3.024240224299 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F7 Shell 26 S 6 bf 95 - 95 -3.024240224299 0.000000000000 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 Atom F7 Shell 27 SP 3 bf 96 - 99 -3.024240224299 0.000000000000 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 Atom F7 Shell 28 SP 1 bf 100 - 103 -3.024240224299 0.000000000000 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F7 Shell 29 D 1 bf 104 - 109 -3.024240224299 0.000000000000 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 553.1332391762 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Oct 4 14:10:59 2016, MaxMem= 3221225472 cpu: 2.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 7 MxSgA2= 7. Leave Link 302 at Tue Oct 4 14:10:59 2016, MaxMem= 3221225472 cpu: 2.4 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 4 14:11:00 2016, MaxMem= 3221225472 cpu: 1.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l401.exe) 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. Harris En= -997.181630649721 JPrj=0 DoOrth=F DoCkMO=F. 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. Leave Link 401 at Tue Oct 4 14:11:01 2016, MaxMem= 3221225472 cpu: 4.4 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=20403569. IVT= 58025 IEndB= 58025 NGot= 3221225472 MDV= 3218795023 LenX= 3218795023 LenY= 3218782701 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -996.803764727909 DIIS: error= 6.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -996.803764727909 IErMin= 1 ErrMin= 6.83D-02 ErrMax= 6.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-01 BMatP= 4.33D-01 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.185 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.31D-02 MaxDP=7.53D-01 OVMax= 2.58D-01 Cycle 2 Pass 0 IDiag 1: E= -996.872465576239 Delta-E= -0.068700848331 Rises=F Damp=T DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -996.872465576239 IErMin= 2 ErrMin= 2.28D-02 ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-02 BMatP= 4.33D-01 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 Coeff-Com: 0.231D+00 0.769D+00 Coeff-En: 0.389D+00 0.611D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=1.91D-03 MaxDP=9.28D-02 DE=-6.87D-02 OVMax= 1.63D-01 Cycle 3 Pass 0 IDiag 1: E= -997.105790558617 Delta-E= -0.233324982378 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -997.105790558617 IErMin= 3 ErrMin= 3.04D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 4.68D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: 0.360D-01 0.376D-01 0.926D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.349D-01 0.365D-01 0.929D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=1.67D-02 DE=-2.33D-01 OVMax= 5.22D-03 Cycle 4 Pass 0 IDiag 1: E= -997.106105113681 Delta-E= -0.000314555064 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -997.106105113681 IErMin= 4 ErrMin= 5.15D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 5.02D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: 0.406D-02-0.696D-02 0.310D+00 0.693D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.404D-02-0.692D-02 0.309D+00 0.694D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=3.35D-03 DE=-3.15D-04 OVMax= 1.38D-03 Cycle 5 Pass 0 IDiag 1: E= -997.106140762225 Delta-E= -0.000035648544 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -997.106140762225 IErMin= 5 ErrMin= 8.93D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 5.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03-0.244D-02 0.216D-01 0.149D+00 0.832D+00 Coeff: -0.115D-03-0.244D-02 0.216D-01 0.149D+00 0.832D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=2.78D-04 DE=-3.56D-05 OVMax= 1.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -997.106742954442 Delta-E= -0.000602192217 Rises=F Damp=F DIIS: error= 9.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -997.106742954442 IErMin= 1 ErrMin= 9.73D-05 ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-07 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=2.78D-04 DE=-6.02D-04 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: E= -997.106743621901 Delta-E= -0.000000667459 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -997.106743621901 IErMin= 2 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-02 0.991D+00 Coeff: 0.893D-02 0.991D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.54D-05 DE=-6.67D-07 OVMax= 2.23D-05 Cycle 8 Pass 1 IDiag 1: E= -997.106743626935 Delta-E= -0.000000005034 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -997.106743626935 IErMin= 3 ErrMin= 5.82D-06 ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.379D+00 0.636D+00 Coeff: -0.147D-01 0.379D+00 0.636D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=2.52D-05 DE=-5.03D-09 OVMax= 1.18D-05 Cycle 9 Pass 1 IDiag 1: E= -997.106743629926 Delta-E= -0.000000002991 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -997.106743629926 IErMin= 4 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.111D+00 0.217D+00 0.677D+00 Coeff: -0.459D-02 0.111D+00 0.217D+00 0.677D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=7.54D-06 DE=-2.99D-09 OVMax= 2.47D-06 Cycle 10 Pass 1 IDiag 1: E= -997.106743629979 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -997.106743629979 IErMin= 5 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.367D-01 0.826D-01 0.405D+00 0.478D+00 Coeff: -0.154D-02 0.367D-01 0.826D-01 0.405D+00 0.478D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.71D-06 DE=-5.23D-11 OVMax= 7.70D-07 Cycle 11 Pass 1 IDiag 1: E= -997.106743630008 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -997.106743630008 IErMin= 6 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-14 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.155D-02-0.215D-02 0.173D-01 0.498D-01 0.936D+00 Coeff: 0.326D-04-0.155D-02-0.215D-02 0.173D-01 0.498D-01 0.936D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=9.38D-08 DE=-2.91D-11 OVMax= 2.75D-08 SCF Done: E(RB3LYP) = -997.106743630 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0059 KE= 9.912466784945D+02 PE=-3.475692053299D+03 EE= 9.342053919987D+02 Leave Link 502 at Tue Oct 4 14:11:03 2016, MaxMem= 3221225472 cpu: 9.0 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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 -- -89.34517 -24.76767 -24.76766 -24.76766 -24.76766 Alpha occ. eigenvalues -- -24.76766 -24.76766 -8.33810 -6.30504 -6.30504 Alpha occ. eigenvalues -- -6.30504 -1.38989 -1.27460 -1.27460 -1.27460 Alpha occ. eigenvalues -- -1.22851 -1.22851 -0.82145 -0.66192 -0.66192 Alpha occ. eigenvalues -- -0.66192 -0.54788 -0.54788 -0.54788 -0.52113 Alpha occ. eigenvalues -- -0.52113 -0.46870 -0.46870 -0.46870 -0.46452 Alpha occ. eigenvalues -- -0.46452 -0.46452 -0.42742 -0.42742 -0.42742 Alpha virt. eigenvalues -- -0.08897 0.09392 0.09392 0.09392 0.27839 Alpha virt. eigenvalues -- 0.32624 0.32624 0.32624 0.48225 0.48225 Alpha virt. eigenvalues -- 0.48225 0.87338 0.87338 1.05591 1.05591 Alpha virt. eigenvalues -- 1.05654 1.05654 1.05654 1.10760 1.10760 Alpha virt. eigenvalues -- 1.10760 1.12173 1.15044 1.15044 1.15044 Alpha virt. eigenvalues -- 1.36739 1.36739 1.36739 1.38156 1.38156 Alpha virt. eigenvalues -- 1.47435 1.47435 1.47435 1.64289 1.64289 Alpha virt. eigenvalues -- 1.64289 1.67879 1.78345 1.78345 1.78345 Alpha virt. eigenvalues -- 1.81319 1.81319 1.89940 1.89940 1.91628 Alpha virt. eigenvalues -- 1.95855 1.95855 1.95855 1.96486 1.96486 Alpha virt. eigenvalues -- 1.96486 2.01299 2.01299 2.01299 2.04282 Alpha virt. eigenvalues -- 2.04282 2.04282 2.05138 2.05138 2.05138 Alpha virt. eigenvalues -- 2.30066 2.46957 2.49420 2.49420 2.49420 Alpha virt. eigenvalues -- 3.00858 3.00858 3.93628 3.93628 4.26758 Alpha virt. eigenvalues -- 4.86514 4.86514 4.86514 6.02545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.761426 0.267253 0.267253 0.267253 0.267253 0.267253 2 F 0.267253 9.126450 -0.030258 -0.000162 -0.030258 -0.030258 3 F 0.267253 -0.030258 9.126450 -0.030258 -0.000162 -0.030258 4 F 0.267253 -0.000162 -0.030258 9.126450 -0.030258 -0.030258 5 F 0.267253 -0.030258 -0.000162 -0.030258 9.126450 -0.030258 6 F 0.267253 -0.030258 -0.030258 -0.030258 -0.030258 9.126450 7 F 0.267253 -0.030258 -0.030258 -0.030258 -0.030258 -0.000162 7 1 S 0.267253 2 F -0.030258 3 F -0.030258 4 F -0.030258 5 F -0.030258 6 F -0.000162 7 F 9.126450 Mulliken charges: 1 1 S 1.635054 2 F -0.272509 3 F -0.272509 4 F -0.272509 5 F -0.272509 6 F -0.272509 7 F -0.272509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.635054 2 F -0.272509 3 F -0.272509 4 F -0.272509 5 F -0.272509 6 F -0.272509 7 F -0.272509 Electronic spatial extent (au): = 587.4184 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= -41.9350 YY= -41.9350 ZZ= -41.9350 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= -170.5939 YYYY= -170.5939 ZZZZ= -170.5939 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.7213 XXZZ= -56.7213 YYZZ= -56.7213 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.531332391762D+02 E-N=-3.475692055589D+03 KE= 9.912466784945D+02 Symmetry AG KE= 5.447142787129D+02 Symmetry B1G KE= 1.277020957670D+01 Symmetry B2G KE= 1.277020957670D+01 Symmetry B3G KE= 1.277020957670D+01 Symmetry AU KE= 3.773440688495D-33 Symmetry B1U KE= 1.360739236838D+02 Symmetry B2U KE= 1.360739236838D+02 Symmetry B3U KE= 1.360739236838D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Oct 4 14:11:04 2016, MaxMem= 3221225472 cpu: 2.9 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Storage needed: 36199 in NPA, 47919 in NBO (3221225129 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.21686 2 S 1 S Cor( 2S) 1.99996 -10.38546 3 S 1 S Val( 3S) 1.06596 -0.67276 4 S 1 S Ryd( 4S) 0.00235 0.89519 5 S 1 S Ryd( 5S) 0.00000 3.88487 6 S 1 px Cor( 2p) 1.99999 -6.29763 7 S 1 px Val( 3p) 0.64216 -0.24517 8 S 1 px Ryd( 4p) 0.01516 0.39536 9 S 1 py Cor( 2p) 1.99999 -6.29763 10 S 1 py Val( 3p) 0.64216 -0.24517 11 S 1 py Ryd( 4p) 0.01516 0.39536 12 S 1 pz Cor( 2p) 1.99999 -6.29763 13 S 1 pz Val( 3p) 0.64216 -0.24517 14 S 1 pz Ryd( 4p) 0.01516 0.39536 15 S 1 dxy Ryd( 3d) 0.02672 0.59426 16 S 1 dxz Ryd( 3d) 0.02672 0.59426 17 S 1 dyz Ryd( 3d) 0.02672 0.59426 18 S 1 dx2y2 Ryd( 3d) 0.03843 0.91990 19 S 1 dz2 Ryd( 3d) 0.03843 0.91990 20 F 2 S Cor( 1S) 1.99997 -24.55853 21 F 2 S Val( 2S) 1.91842 -1.35116 22 F 2 S Ryd( 3S) 0.00101 2.43991 23 F 2 S Ryd( 4S) 0.00011 2.76436 24 F 2 px Val( 2p) 1.96067 -0.46955 25 F 2 px Ryd( 3p) 0.00025 1.39403 26 F 2 py Val( 2p) 1.96067 -0.46955 27 F 2 py Ryd( 3p) 0.00025 1.39403 28 F 2 pz Val( 2p) 1.61828 -0.49691 29 F 2 pz Ryd( 3p) 0.00008 2.53105 30 F 2 dxy Ryd( 3d) 0.00006 1.77424 31 F 2 dxz Ryd( 3d) 0.00223 1.87527 32 F 2 dyz Ryd( 3d) 0.00223 1.87527 33 F 2 dx2y2 Ryd( 3d) 0.00007 1.84135 34 F 2 dz2 Ryd( 3d) 0.00282 2.35549 35 F 3 S Cor( 1S) 1.99997 -24.55853 36 F 3 S Val( 2S) 1.91842 -1.35116 37 F 3 S Ryd( 3S) 0.00101 2.43991 38 F 3 S Ryd( 4S) 0.00011 2.76436 39 F 3 px Val( 2p) 1.96067 -0.46955 40 F 3 px Ryd( 3p) 0.00025 1.39403 41 F 3 py Val( 2p) 1.61828 -0.49691 42 F 3 py Ryd( 3p) 0.00008 2.53105 43 F 3 pz Val( 2p) 1.96067 -0.46955 44 F 3 pz Ryd( 3p) 0.00025 1.39403 45 F 3 dxy Ryd( 3d) 0.00223 1.87527 46 F 3 dxz Ryd( 3d) 0.00006 1.77424 47 F 3 dyz Ryd( 3d) 0.00223 1.87527 48 F 3 dx2y2 Ryd( 3d) 0.00213 2.22696 49 F 3 dz2 Ryd( 3d) 0.00076 1.96989 50 F 4 S Cor( 1S) 1.99997 -24.55853 51 F 4 S Val( 2S) 1.91842 -1.35116 52 F 4 S Ryd( 3S) 0.00101 2.43991 53 F 4 S Ryd( 4S) 0.00011 2.76436 54 F 4 px Val( 2p) 1.96067 -0.46955 55 F 4 px Ryd( 3p) 0.00025 1.39403 56 F 4 py Val( 2p) 1.96067 -0.46955 57 F 4 py Ryd( 3p) 0.00025 1.39403 58 F 4 pz Val( 2p) 1.61828 -0.49691 59 F 4 pz Ryd( 3p) 0.00008 2.53105 60 F 4 dxy Ryd( 3d) 0.00006 1.77424 61 F 4 dxz Ryd( 3d) 0.00223 1.87527 62 F 4 dyz Ryd( 3d) 0.00223 1.87527 63 F 4 dx2y2 Ryd( 3d) 0.00007 1.84135 64 F 4 dz2 Ryd( 3d) 0.00282 2.35549 65 F 5 S Cor( 1S) 1.99997 -24.55853 66 F 5 S Val( 2S) 1.91842 -1.35116 67 F 5 S Ryd( 3S) 0.00101 2.43991 68 F 5 S Ryd( 4S) 0.00011 2.76436 69 F 5 px Val( 2p) 1.96067 -0.46955 70 F 5 px Ryd( 3p) 0.00025 1.39403 71 F 5 py Val( 2p) 1.61828 -0.49691 72 F 5 py Ryd( 3p) 0.00008 2.53105 73 F 5 pz Val( 2p) 1.96067 -0.46955 74 F 5 pz Ryd( 3p) 0.00025 1.39403 75 F 5 dxy Ryd( 3d) 0.00223 1.87527 76 F 5 dxz Ryd( 3d) 0.00006 1.77424 77 F 5 dyz Ryd( 3d) 0.00223 1.87527 78 F 5 dx2y2 Ryd( 3d) 0.00213 2.22696 79 F 5 dz2 Ryd( 3d) 0.00076 1.96989 80 F 6 S Cor( 1S) 1.99997 -24.55853 81 F 6 S Val( 2S) 1.91842 -1.35116 82 F 6 S Ryd( 3S) 0.00101 2.43991 83 F 6 S Ryd( 4S) 0.00011 2.76436 84 F 6 px Val( 2p) 1.61828 -0.49691 85 F 6 px Ryd( 3p) 0.00008 2.53105 86 F 6 py Val( 2p) 1.96067 -0.46955 87 F 6 py Ryd( 3p) 0.00025 1.39403 88 F 6 pz Val( 2p) 1.96067 -0.46955 89 F 6 pz Ryd( 3p) 0.00025 1.39403 90 F 6 dxy Ryd( 3d) 0.00223 1.87527 91 F 6 dxz Ryd( 3d) 0.00223 1.87527 92 F 6 dyz Ryd( 3d) 0.00006 1.77424 93 F 6 dx2y2 Ryd( 3d) 0.00213 2.22696 94 F 6 dz2 Ryd( 3d) 0.00076 1.96989 95 F 7 S Cor( 1S) 1.99997 -24.55853 96 F 7 S Val( 2S) 1.91842 -1.35116 97 F 7 S Ryd( 3S) 0.00101 2.43991 98 F 7 S Ryd( 4S) 0.00011 2.76436 99 F 7 px Val( 2p) 1.61828 -0.49691 100 F 7 px Ryd( 3p) 0.00008 2.53105 101 F 7 py Val( 2p) 1.96067 -0.46955 102 F 7 py Ryd( 3p) 0.00025 1.39403 103 F 7 pz Val( 2p) 1.96067 -0.46955 104 F 7 pz Ryd( 3p) 0.00025 1.39403 105 F 7 dxy Ryd( 3d) 0.00223 1.87527 106 F 7 dxz Ryd( 3d) 0.00223 1.87527 107 F 7 dyz Ryd( 3d) 0.00006 1.77424 108 F 7 dx2y2 Ryd( 3d) 0.00213 2.22696 109 F 7 dz2 Ryd( 3d) 0.00076 1.96989 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 2.80278 9.99992 2.99245 0.20485 13.19722 F 2 -0.46713 1.99997 7.45803 0.00913 9.46713 F 3 -0.46713 1.99997 7.45803 0.00913 9.46713 F 4 -0.46713 1.99997 7.45803 0.00913 9.46713 F 5 -0.46713 1.99997 7.45803 0.00913 9.46713 F 6 -0.46713 1.99997 7.45803 0.00913 9.46713 F 7 -0.46713 1.99997 7.45803 0.00913 9.46713 ======================================================================= * Total * 0.00000 21.99973 47.74065 0.25961 70.00000 Natural Population -------------------------------------------------------- Core 21.99973 ( 99.9988% of 22) Valence 47.74065 ( 99.4597% of 48) Natural Minimal Basis 69.74039 ( 99.6291% of 70) Natural Rydberg Basis 0.25961 ( 0.3709% of 70) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.07)3p( 1.93)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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.79497 1.20503 11 6 0 18 6 6 0.05 2(2) 1.90 68.79497 1.20503 11 6 0 18 6 6 0.05 3(1) 1.80 68.79497 1.20503 11 6 0 18 0 6 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 21.99973 ( 99.999% of 22) Valence Lewis 46.79524 ( 97.490% of 48) ================== ============================ Total Lewis 68.79497 ( 98.279% of 70) ----------------------------------------------------- Valence non-Lewis 1.06272 ( 1.518% of 70) Rydberg non-Lewis 0.14231 ( 0.203% of 70) ================== ============================ Total non-Lewis 1.20503 ( 1.721% of 70) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88535) BD ( 1) S 1 - F 2 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 -0.5774 ( 80.46%) 0.8970* F 2 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0413 2. (1.88535) BD ( 1) S 1 - F 3 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.2887 ( 80.46%) 0.8970* F 3 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 0.0206 3. (1.88535) BD ( 1) S 1 - F 4 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.5774 ( 80.46%) 0.8970* F 4 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0413 4. (1.88535) BD ( 1) S 1 - F 5 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2887 ( 80.46%) 0.8970* F 5 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 5. (1.88535) BD ( 1) S 1 - F 6 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.2887 ( 80.46%) 0.8970* F 6 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 0.0206 6. (1.88535) BD ( 1) S 1 - F 7 ( 19.54%) 0.4420* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2887 ( 80.46%) 0.8970* F 7 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 7. (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 8. (1.99996) 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 9. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.98818) LP ( 1) F 2 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 0.0000 0.0000 0.0000 0.0000 0.3991 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0050 19. (1.96284) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 20. (1.96284) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 21. (1.98818) LP ( 1) F 3 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 0.0000 0.0000 0.3991 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0025 22. (1.96284) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 0.0000 23. (1.96284) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 -0.0332 0.0000 0.0000 24. (1.98818) LP ( 1) F 4 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.3991 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0050 25. (1.96284) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.0000 26. (1.96284) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 27. (1.98818) LP ( 1) F 5 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 0.0000 0.0000 -0.3991 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0025 28. (1.96284) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.0000 0.0000 29. (1.96284) LP ( 3) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0332 0.0000 0.0000 30. (1.98818) LP ( 1) F 6 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 0.3991 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0025 31. (1.96284) LP ( 2) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 0.0000 32. (1.96284) LP ( 3) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 -0.0332 0.0000 0.0000 0.0000 33. (1.98818) LP ( 1) F 7 s( 84.07%)p 0.19( 15.93%)d 0.00( 0.00%) -0.0001 0.9169 -0.0052 -0.0018 -0.3991 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0025 34. (1.96284) LP ( 2) F 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0332 0.0000 0.0000 0.0000 0.0000 35. (1.96284) LP ( 3) F 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0332 0.0000 0.0000 0.0000 36. (0.02672) RY*( 1) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 37. (0.02672) 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 38. (0.02672) 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 39. (0.01661) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0480 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (0.01661) 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 0.0480 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.01661) 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 0.0480 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00237) RY*( 7) S 1 s(100.00%) 0.0000 0.0000 -0.0048 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 43. (0.00000) RY*( 8) S 1 s(100.00%) 44. (0.00083) RY*( 1) F 2 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 0.0000 0.0000 0.0000 0.0000 -0.0044 0.2794 0.0000 0.0000 0.0000 0.0000 -0.4033 45. (0.00031) RY*( 2) F 2 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4337 0.0000 0.0000 0.0000 46. (0.00031) RY*( 3) F 2 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 -0.4337 0.0000 0.0000 47. (0.00007) RY*( 4) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00006) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00005) RY*( 6) F 2 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 50. (0.00002) RY*( 7) F 2 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 51. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 52. (0.00000) RY*( 9) F 2 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 53. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 54. (0.00083) RY*( 1) F 3 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 0.0000 0.0000 -0.0044 0.2794 0.0000 0.0000 0.0000 0.0000 0.0000 0.3493 0.2017 55. (0.00031) RY*( 2) F 3 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 -0.4337 0.0000 0.0000 0.0000 0.0000 56. (0.00031) RY*( 3) F 3 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 -0.4337 0.0000 0.0000 57. (0.00007) RY*( 4) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00005) RY*( 5) F 3 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 59. (0.00006) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00002) RY*( 7) F 3 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 61. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 62. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 63. (0.00000) RY*(10) F 3 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 64. (0.00083) RY*( 1) F 4 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 0.0000 0.0000 0.0000 0.0000 0.0044 -0.2794 0.0000 0.0000 0.0000 0.0000 -0.4033 65. (0.00031) RY*( 2) F 4 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 0.0000 0.4337 0.0000 0.0000 0.0000 66. (0.00031) RY*( 3) F 4 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 0.4337 0.0000 0.0000 67. (0.00007) RY*( 4) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.00006) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00005) RY*( 6) F 4 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 70. (0.00002) RY*( 7) F 4 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 71. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 72. (0.00000) RY*( 9) F 4 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 73. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 74. (0.00083) RY*( 1) F 5 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 0.0000 0.0000 0.0044 -0.2794 0.0000 0.0000 0.0000 0.0000 0.0000 0.3493 0.2017 75. (0.00031) RY*( 2) F 5 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.0000 0.0000 0.4337 0.0000 0.0000 0.0000 0.0000 76. (0.00031) RY*( 3) F 5 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.4337 0.0000 0.0000 77. (0.00007) RY*( 4) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 78. (0.00005) RY*( 5) F 5 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 79. (0.00006) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00002) RY*( 7) F 5 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 81. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 82. (0.00001) RY*( 9) F 5 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 83. (0.00000) RY*(10) F 5 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 84. (0.00083) RY*( 1) F 6 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 -0.0044 0.2794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3493 0.2017 85. (0.00031) RY*( 2) F 6 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 -0.4337 0.0000 0.0000 0.0000 0.0000 86. (0.00031) RY*( 3) F 6 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 -0.4337 0.0000 0.0000 0.0000 87. (0.00007) RY*( 4) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 88. (0.00005) RY*( 5) F 6 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 89. (0.00006) RY*( 6) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00002) RY*( 7) F 6 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 91. (0.00000) RY*( 8) F 6 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 92. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 93. (0.00001) RY*(10) F 6 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 94. (0.00083) RY*( 1) F 7 s( 75.93%)p 0.10( 7.81%)d 0.21( 16.27%) 0.0000 0.0038 0.8423 -0.2233 0.0044 -0.2794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3493 0.2017 95. (0.00031) RY*( 2) F 7 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.0000 0.4337 0.0000 0.0000 0.0000 0.0000 96. (0.00031) RY*( 3) F 7 s( 0.00%)p 1.00( 81.19%)d 0.23( 18.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9009 0.0000 0.4337 0.0000 0.0000 0.0000 97. (0.00007) RY*( 4) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 98. (0.00005) RY*( 5) F 7 s( 23.15%)p 0.35( 8.01%)d 2.97( 68.84%) 99. (0.00006) RY*( 6) F 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 100. (0.00002) RY*( 7) F 7 s( 73.36%)p 0.28( 20.39%)d 0.09( 6.26%) 101. (0.00000) RY*( 8) F 7 s( 27.55%)p 2.32( 63.98%)d 0.31( 8.47%) 102. (0.00001) RY*( 9) F 7 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 103. (0.00001) RY*(10) F 7 s( 0.00%)p 1.00( 18.92%)d 4.29( 81.08%) 104. (0.17712) BD*( 1) S 1 - F 2 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 -0.5774 ( 19.54%) -0.4420* F 2 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0413 105. (0.17712) BD*( 1) S 1 - F 3 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.2887 ( 19.54%) -0.4420* F 3 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 0.0206 106. (0.17712) BD*( 1) S 1 - F 4 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.5774 ( 19.54%) -0.4420* F 4 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.0000 0.0000 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0413 107. (0.17712) BD*( 1) S 1 - F 5 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.2887 ( 19.54%) -0.4420* F 5 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.0000 0.0000 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 108. (0.17712) BD*( 1) S 1 - F 6 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 -0.4082 -0.0019 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.2887 ( 19.54%) -0.4420* F 6 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 -0.3990 -0.0139 -0.0048 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 0.0206 109. (0.17712) BD*( 1) S 1 - F 7 ( 80.46%) 0.8970* S 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0000 0.0000 0.4082 0.0019 0.0000 0.0000 -0.7063 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -0.2887 ( 19.54%) -0.4420* F 7 s( 15.94%)p 5.26( 83.89%)d 0.01( 0.17%) 0.0000 0.3990 0.0139 0.0048 0.9159 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 19. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 2) F 5 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 32. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2) F 7 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3) F 7 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 41. RY*( 6) S 1 0.57 1.24 0.024 1. BD ( 1) S 1 - F 2 /104. BD*( 1) S 1 - F 2 1.67 1.10 0.039 1. BD ( 1) S 1 - F 2 /105. BD*( 1) S 1 - F 3 22.99 1.10 0.144 1. BD ( 1) S 1 - F 2 /106. BD*( 1) S 1 - F 4 35.12 1.10 0.178 1. BD ( 1) S 1 - F 2 /107. BD*( 1) S 1 - F 5 22.99 1.10 0.144 1. BD ( 1) S 1 - F 2 /108. BD*( 1) S 1 - F 6 22.99 1.10 0.144 1. BD ( 1) S 1 - F 2 /109. BD*( 1) S 1 - F 7 22.99 1.10 0.144 2. BD ( 1) S 1 - F 3 / 40. RY*( 5) S 1 0.57 1.24 0.024 2. BD ( 1) S 1 - F 3 /104. BD*( 1) S 1 - F 2 22.99 1.10 0.144 2. BD ( 1) S 1 - F 3 /105. BD*( 1) S 1 - F 3 1.67 1.10 0.039 2. BD ( 1) S 1 - F 3 /106. BD*( 1) S 1 - F 4 22.99 1.10 0.144 2. BD ( 1) S 1 - F 3 /107. BD*( 1) S 1 - F 5 35.12 1.10 0.178 2. BD ( 1) S 1 - F 3 /108. BD*( 1) S 1 - F 6 22.99 1.10 0.144 2. BD ( 1) S 1 - F 3 /109. BD*( 1) S 1 - F 7 22.99 1.10 0.144 3. BD ( 1) S 1 - F 4 / 41. RY*( 6) S 1 0.57 1.24 0.024 3. BD ( 1) S 1 - F 4 /104. BD*( 1) S 1 - F 2 35.12 1.10 0.178 3. BD ( 1) S 1 - F 4 /105. BD*( 1) S 1 - F 3 22.99 1.10 0.144 3. BD ( 1) S 1 - F 4 /106. BD*( 1) S 1 - F 4 1.67 1.10 0.039 3. BD ( 1) S 1 - F 4 /107. BD*( 1) S 1 - F 5 22.99 1.10 0.144 3. BD ( 1) S 1 - F 4 /108. BD*( 1) S 1 - F 6 22.99 1.10 0.144 3. BD ( 1) S 1 - F 4 /109. BD*( 1) S 1 - F 7 22.99 1.10 0.144 4. BD ( 1) S 1 - F 5 / 40. RY*( 5) S 1 0.57 1.24 0.024 4. BD ( 1) S 1 - F 5 /104. BD*( 1) S 1 - F 2 22.99 1.10 0.144 4. BD ( 1) S 1 - F 5 /105. BD*( 1) S 1 - F 3 35.12 1.10 0.178 4. BD ( 1) S 1 - F 5 /106. BD*( 1) S 1 - F 4 22.99 1.10 0.144 4. BD ( 1) S 1 - F 5 /107. BD*( 1) S 1 - F 5 1.67 1.10 0.039 4. BD ( 1) S 1 - F 5 /108. BD*( 1) S 1 - F 6 22.99 1.10 0.144 4. BD ( 1) S 1 - F 5 /109. BD*( 1) S 1 - F 7 22.99 1.10 0.144 5. BD ( 1) S 1 - F 6 / 39. RY*( 4) S 1 0.57 1.24 0.024 5. BD ( 1) S 1 - F 6 /104. BD*( 1) S 1 - F 2 22.99 1.10 0.144 5. BD ( 1) S 1 - F 6 /105. BD*( 1) S 1 - F 3 22.99 1.10 0.144 5. BD ( 1) S 1 - F 6 /106. BD*( 1) S 1 - F 4 22.99 1.10 0.144 5. BD ( 1) S 1 - F 6 /107. BD*( 1) S 1 - F 5 22.99 1.10 0.144 5. BD ( 1) S 1 - F 6 /108. BD*( 1) S 1 - F 6 1.67 1.10 0.039 5. BD ( 1) S 1 - F 6 /109. BD*( 1) S 1 - F 7 35.12 1.10 0.178 6. BD ( 1) S 1 - F 7 / 39. RY*( 4) S 1 0.57 1.24 0.024 6. BD ( 1) S 1 - F 7 /104. BD*( 1) S 1 - F 2 22.99 1.10 0.144 6. BD ( 1) S 1 - F 7 /105. BD*( 1) S 1 - F 3 22.99 1.10 0.144 6. BD ( 1) S 1 - F 7 /106. BD*( 1) S 1 - F 4 22.99 1.10 0.144 6. BD ( 1) S 1 - F 7 /107. BD*( 1) S 1 - F 5 22.99 1.10 0.144 6. BD ( 1) S 1 - F 7 /108. BD*( 1) S 1 - F 6 35.12 1.10 0.178 6. BD ( 1) S 1 - F 7 /109. BD*( 1) S 1 - F 7 1.67 1.10 0.039 8. CR ( 2) S 1 /104. BD*( 1) S 1 - F 2 1.65 10.64 0.124 8. CR ( 2) S 1 /105. BD*( 1) S 1 - F 3 1.65 10.64 0.124 8. CR ( 2) S 1 /106. BD*( 1) S 1 - F 4 1.65 10.64 0.124 8. CR ( 2) S 1 /107. BD*( 1) S 1 - F 5 1.65 10.64 0.124 8. CR ( 2) S 1 /108. BD*( 1) S 1 - F 6 1.65 10.64 0.124 8. CR ( 2) S 1 /109. BD*( 1) S 1 - F 7 1.65 10.64 0.124 12. CR ( 1) F 2 / 41. RY*( 6) S 1 1.22 24.95 0.157 12. CR ( 1) F 2 /106. BD*( 1) S 1 - F 4 2.46 24.82 0.231 13. CR ( 1) F 3 / 40. RY*( 5) S 1 1.22 24.95 0.157 13. CR ( 1) F 3 /107. BD*( 1) S 1 - F 5 2.46 24.82 0.231 14. CR ( 1) F 4 / 41. RY*( 6) S 1 1.22 24.95 0.157 14. CR ( 1) F 4 /104. BD*( 1) S 1 - F 2 2.46 24.82 0.231 15. CR ( 1) F 5 / 40. RY*( 5) S 1 1.22 24.95 0.157 15. CR ( 1) F 5 /105. BD*( 1) S 1 - F 3 2.46 24.82 0.231 16. CR ( 1) F 6 / 39. RY*( 4) S 1 1.22 24.95 0.157 16. CR ( 1) F 6 /109. BD*( 1) S 1 - F 7 2.46 24.82 0.231 17. CR ( 1) F 7 / 39. RY*( 4) S 1 1.22 24.95 0.157 17. CR ( 1) F 7 /108. BD*( 1) S 1 - F 6 2.46 24.82 0.231 18. LP ( 1) F 2 / 41. RY*( 6) S 1 5.24 1.59 0.081 18. LP ( 1) F 2 / 42. RY*( 7) S 1 0.52 2.09 0.030 18. LP ( 1) F 2 /106. BD*( 1) S 1 - F 4 8.06 1.45 0.101 19. LP ( 2) F 2 / 37. RY*( 2) S 1 4.74 1.07 0.064 19. LP ( 2) F 2 / 39. RY*( 4) S 1 0.63 0.86 0.021 19. LP ( 2) F 2 /108. BD*( 1) S 1 - F 6 4.35 0.73 0.052 19. LP ( 2) F 2 /109. BD*( 1) S 1 - F 7 4.35 0.73 0.052 20. LP ( 3) F 2 / 38. RY*( 3) S 1 4.74 1.07 0.064 20. LP ( 3) F 2 / 40. RY*( 5) S 1 0.63 0.86 0.021 20. LP ( 3) F 2 /105. BD*( 1) S 1 - F 3 4.35 0.73 0.052 20. LP ( 3) F 2 /107. BD*( 1) S 1 - F 5 4.35 0.73 0.052 21. LP ( 1) F 3 / 40. RY*( 5) S 1 5.24 1.59 0.081 21. LP ( 1) F 3 / 42. RY*( 7) S 1 0.52 2.09 0.030 21. LP ( 1) F 3 /107. BD*( 1) S 1 - F 5 8.06 1.45 0.101 22. LP ( 2) F 3 / 36. RY*( 1) S 1 4.74 1.07 0.064 22. LP ( 2) F 3 / 39. RY*( 4) S 1 0.63 0.86 0.021 22. LP ( 2) F 3 /108. BD*( 1) S 1 - F 6 4.35 0.73 0.052 22. LP ( 2) F 3 /109. BD*( 1) S 1 - F 7 4.35 0.73 0.052 23. LP ( 3) F 3 / 38. RY*( 3) S 1 4.74 1.07 0.064 23. LP ( 3) F 3 / 41. RY*( 6) S 1 0.63 0.86 0.021 23. LP ( 3) F 3 /104. BD*( 1) S 1 - F 2 4.35 0.73 0.052 23. LP ( 3) F 3 /106. BD*( 1) S 1 - F 4 4.35 0.73 0.052 24. LP ( 1) F 4 / 41. RY*( 6) S 1 5.24 1.59 0.081 24. LP ( 1) F 4 / 42. RY*( 7) S 1 0.52 2.09 0.030 24. LP ( 1) F 4 /104. BD*( 1) S 1 - F 2 8.06 1.45 0.101 25. LP ( 2) F 4 / 37. RY*( 2) S 1 4.74 1.07 0.064 25. LP ( 2) F 4 / 39. RY*( 4) S 1 0.63 0.86 0.021 25. LP ( 2) F 4 /108. BD*( 1) S 1 - F 6 4.35 0.73 0.052 25. LP ( 2) F 4 /109. BD*( 1) S 1 - F 7 4.35 0.73 0.052 26. LP ( 3) F 4 / 38. RY*( 3) S 1 4.74 1.07 0.064 26. LP ( 3) F 4 / 40. RY*( 5) S 1 0.63 0.86 0.021 26. LP ( 3) F 4 /105. BD*( 1) S 1 - F 3 4.35 0.73 0.052 26. LP ( 3) F 4 /107. BD*( 1) S 1 - F 5 4.35 0.73 0.052 27. LP ( 1) F 5 / 40. RY*( 5) S 1 5.24 1.59 0.081 27. LP ( 1) F 5 / 42. RY*( 7) S 1 0.52 2.09 0.030 27. LP ( 1) F 5 /105. BD*( 1) S 1 - F 3 8.06 1.45 0.101 28. LP ( 2) F 5 / 36. RY*( 1) S 1 4.74 1.07 0.064 28. LP ( 2) F 5 / 39. RY*( 4) S 1 0.63 0.86 0.021 28. LP ( 2) F 5 /108. BD*( 1) S 1 - F 6 4.35 0.73 0.052 28. LP ( 2) F 5 /109. BD*( 1) S 1 - F 7 4.35 0.73 0.052 29. LP ( 3) F 5 / 38. RY*( 3) S 1 4.74 1.07 0.064 29. LP ( 3) F 5 / 41. RY*( 6) S 1 0.63 0.86 0.021 29. LP ( 3) F 5 /104. BD*( 1) S 1 - F 2 4.35 0.73 0.052 29. LP ( 3) F 5 /106. BD*( 1) S 1 - F 4 4.35 0.73 0.052 30. LP ( 1) F 6 / 39. RY*( 4) S 1 5.24 1.59 0.081 30. LP ( 1) F 6 / 42. RY*( 7) S 1 0.52 2.09 0.030 30. LP ( 1) F 6 /109. BD*( 1) S 1 - F 7 8.06 1.45 0.101 31. LP ( 2) F 6 / 36. RY*( 1) S 1 4.74 1.07 0.064 31. LP ( 2) F 6 / 40. RY*( 5) S 1 0.63 0.86 0.021 31. LP ( 2) F 6 /105. BD*( 1) S 1 - F 3 4.35 0.73 0.052 31. LP ( 2) F 6 /107. BD*( 1) S 1 - F 5 4.35 0.73 0.052 32. LP ( 3) F 6 / 37. RY*( 2) S 1 4.74 1.07 0.064 32. LP ( 3) F 6 / 41. RY*( 6) S 1 0.63 0.86 0.021 32. LP ( 3) F 6 /104. BD*( 1) S 1 - F 2 4.35 0.73 0.052 32. LP ( 3) F 6 /106. BD*( 1) S 1 - F 4 4.35 0.73 0.052 33. LP ( 1) F 7 / 39. RY*( 4) S 1 5.24 1.59 0.081 33. LP ( 1) F 7 / 42. RY*( 7) S 1 0.52 2.09 0.030 33. LP ( 1) F 7 /108. BD*( 1) S 1 - F 6 8.06 1.45 0.101 34. LP ( 2) F 7 / 36. RY*( 1) S 1 4.74 1.07 0.064 34. LP ( 2) F 7 / 40. RY*( 5) S 1 0.63 0.86 0.021 34. LP ( 2) F 7 /105. BD*( 1) S 1 - F 3 4.35 0.73 0.052 34. LP ( 2) F 7 /107. BD*( 1) S 1 - F 5 4.35 0.73 0.052 35. LP ( 3) F 7 / 37. RY*( 2) S 1 4.74 1.07 0.064 35. LP ( 3) F 7 / 41. RY*( 6) S 1 0.63 0.86 0.021 35. LP ( 3) F 7 /104. BD*( 1) S 1 - F 2 4.35 0.73 0.052 35. LP ( 3) F 7 /106. BD*( 1) S 1 - F 4 4.35 0.73 0.052 104. BD*( 1) S 1 - F 2 / 50. RY*( 7) F 2 0.55 1.89 0.096 105. BD*( 1) S 1 - F 3 / 60. RY*( 7) F 3 0.55 1.89 0.096 106. BD*( 1) S 1 - F 4 / 70. RY*( 7) F 4 0.55 1.89 0.096 107. BD*( 1) S 1 - F 5 / 80. RY*( 7) F 5 0.55 1.89 0.096 108. BD*( 1) S 1 - F 6 / 90. RY*( 7) F 6 0.55 1.89 0.096 109. BD*( 1) S 1 - F 7 /100. RY*( 7) F 7 0.55 1.89 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F6S) 1. BD ( 1) S 1 - F 2 1.88535 -0.84346 106(g),105(g),107(g),108(g) 109(g),104(g),41(g) 2. BD ( 1) S 1 - F 3 1.88535 -0.84346 107(g),104(g),106(g),108(g) 109(g),105(g),40(g) 3. BD ( 1) S 1 - F 4 1.88535 -0.84346 104(g),105(g),107(g),108(g) 109(g),106(g),41(g) 4. BD ( 1) S 1 - F 5 1.88535 -0.84346 105(g),104(g),106(g),108(g) 109(g),107(g),40(g) 5. BD ( 1) S 1 - F 6 1.88535 -0.84346 109(g),104(g),105(g),106(g) 107(g),108(g),39(g) 6. BD ( 1) S 1 - F 7 1.88535 -0.84346 108(g),104(g),105(g),106(g) 107(g),109(g),39(g) 7. CR ( 1) S 1 2.00000 -87.21687 8. CR ( 2) S 1 1.99996 -10.38541 104(g),105(g),106(g),107(g) 108(g),109(g) 9. CR ( 3) S 1 1.99999 -6.29763 10. CR ( 4) S 1 1.99999 -6.29763 11. CR ( 5) S 1 1.99999 -6.29763 12. CR ( 1) F 2 1.99997 -24.55894 106(v),41(v) 13. CR ( 1) F 3 1.99997 -24.55894 107(v),40(v) 14. CR ( 1) F 4 1.99997 -24.55894 104(v),41(v) 15. CR ( 1) F 5 1.99997 -24.55894 105(v),40(v) 16. CR ( 1) F 6 1.99997 -24.55894 109(v),39(v) 17. CR ( 1) F 7 1.99997 -24.55894 108(v),39(v) 18. LP ( 1) F 2 1.98818 -1.19275 106(v),41(v),42(v) 19. LP ( 2) F 2 1.96284 -0.47113 37(v),108(v),109(v),39(v) 20. LP ( 3) F 2 1.96284 -0.47113 38(v),105(v),107(v),40(v) 21. LP ( 1) F 3 1.98818 -1.19275 107(v),40(v),42(v) 22. LP ( 2) F 3 1.96284 -0.47113 36(v),108(v),109(v),39(v) 23. LP ( 3) F 3 1.96284 -0.47113 38(v),104(v),106(v),41(v) 24. LP ( 1) F 4 1.98818 -1.19275 104(v),41(v),42(v) 25. LP ( 2) F 4 1.96284 -0.47113 37(v),108(v),109(v),39(v) 26. LP ( 3) F 4 1.96284 -0.47113 38(v),105(v),107(v),40(v) 27. LP ( 1) F 5 1.98818 -1.19275 105(v),40(v),42(v) 28. LP ( 2) F 5 1.96284 -0.47113 36(v),108(v),109(v),39(v) 29. LP ( 3) F 5 1.96284 -0.47113 38(v),104(v),106(v),41(v) 30. LP ( 1) F 6 1.98818 -1.19275 109(v),39(v),42(v) 31. LP ( 2) F 6 1.96284 -0.47113 36(v),105(v),107(v),40(v) 32. LP ( 3) F 6 1.96284 -0.47113 37(v),104(v),106(v),41(v) 33. LP ( 1) F 7 1.98818 -1.19275 108(v),39(v),42(v) 34. LP ( 2) F 7 1.96284 -0.47113 36(v),105(v),107(v),40(v) 35. LP ( 3) F 7 1.96284 -0.47113 37(v),104(v),106(v),41(v) 36. RY*( 1) S 1 0.02672 0.59426 37. RY*( 2) S 1 0.02672 0.59426 38. RY*( 3) S 1 0.02672 0.59426 39. RY*( 4) S 1 0.01661 0.39314 40. RY*( 5) S 1 0.01661 0.39314 41. RY*( 6) S 1 0.01661 0.39314 42. RY*( 7) S 1 0.00237 0.89579 43. RY*( 8) S 1 0.00000 3.88486 44. RY*( 1) F 2 0.00083 2.23997 45. RY*( 2) F 2 0.00031 1.56580 46. RY*( 3) F 2 0.00031 1.56580 47. RY*( 4) F 2 0.00007 1.84135 48. RY*( 5) F 2 0.00006 1.77424 49. RY*( 6) F 2 0.00005 1.83732 50. RY*( 7) F 2 0.00002 2.14338 51. RY*( 8) F 2 0.00001 1.70508 52. RY*( 9) F 2 0.00000 3.87454 53. RY*( 10) F 2 0.00001 1.70508 54. RY*( 1) F 3 0.00083 2.23997 55. RY*( 2) F 3 0.00031 1.56580 56. RY*( 3) F 3 0.00031 1.56580 57. RY*( 4) F 3 0.00007 1.84135 58. RY*( 5) F 3 0.00005 1.83732 59. RY*( 6) F 3 0.00006 1.77424 60. RY*( 7) F 3 0.00002 2.14338 61. RY*( 8) F 3 0.00001 1.70508 62. RY*( 9) F 3 0.00001 1.70508 63. RY*( 10) F 3 0.00000 3.87454 64. RY*( 1) F 4 0.00083 2.23997 65. RY*( 2) F 4 0.00031 1.56580 66. RY*( 3) F 4 0.00031 1.56580 67. RY*( 4) F 4 0.00007 1.84135 68. RY*( 5) F 4 0.00006 1.77424 69. RY*( 6) F 4 0.00005 1.83732 70. RY*( 7) F 4 0.00002 2.14338 71. RY*( 8) F 4 0.00001 1.70508 72. RY*( 9) F 4 0.00000 3.87454 73. RY*( 10) F 4 0.00001 1.70508 74. RY*( 1) F 5 0.00083 2.23997 75. RY*( 2) F 5 0.00031 1.56580 76. RY*( 3) F 5 0.00031 1.56580 77. RY*( 4) F 5 0.00007 1.84135 78. RY*( 5) F 5 0.00005 1.83732 79. RY*( 6) F 5 0.00006 1.77424 80. RY*( 7) F 5 0.00002 2.14338 81. RY*( 8) F 5 0.00001 1.70508 82. RY*( 9) F 5 0.00001 1.70508 83. RY*( 10) F 5 0.00000 3.87454 84. RY*( 1) F 6 0.00083 2.23997 85. RY*( 2) F 6 0.00031 1.56580 86. RY*( 3) F 6 0.00031 1.56580 87. RY*( 4) F 6 0.00007 1.84135 88. RY*( 5) F 6 0.00005 1.83732 89. RY*( 6) F 6 0.00006 1.77424 90. RY*( 7) F 6 0.00002 2.14338 91. RY*( 8) F 6 0.00000 3.87454 92. RY*( 9) F 6 0.00001 1.70508 93. RY*( 10) F 6 0.00001 1.70508 94. RY*( 1) F 7 0.00083 2.23997 95. RY*( 2) F 7 0.00031 1.56580 96. RY*( 3) F 7 0.00031 1.56580 97. RY*( 4) F 7 0.00007 1.84135 98. RY*( 5) F 7 0.00005 1.83732 99. RY*( 6) F 7 0.00006 1.77424 100. RY*( 7) F 7 0.00002 2.14338 101. RY*( 8) F 7 0.00000 3.87454 102. RY*( 9) F 7 0.00001 1.70508 103. RY*( 10) F 7 0.00001 1.70508 104. BD*( 1) S 1 - F 2 0.17712 0.25707 106(g),107(g),108(g),105(g) 109(g),50(g) 105. BD*( 1) S 1 - F 3 0.17712 0.25707 109(g),108(g),107(g),104(g) 106(g),60(g) 106. BD*( 1) S 1 - F 4 0.17712 0.25707 104(g),107(g),108(g),105(g) 109(g),70(g) 107. BD*( 1) S 1 - F 5 0.17712 0.25707 108(g),105(g),109(g),104(g) 106(g),80(g) 108. BD*( 1) S 1 - F 6 0.17712 0.25707 107(g),105(g),109(g),104(g) 106(g),90(g) 109. BD*( 1) S 1 - F 7 0.17712 0.25707 105(g),108(g),107(g),104(g) 106(g),100(g) ------------------------------- Total Lewis 68.79497 ( 98.2785%) Valence non-Lewis 1.06272 ( 1.5182%) Rydberg non-Lewis 0.14231 ( 0.2033%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 7 12 17 16 14 15 13 8 11 9 Sorting of NBOs: 10 30 33 18 21 27 24 5 4 1 Sorting of NBOs: 3 6 2 28 22 34 31 26 19 20 Sorting of NBOs: 25 23 35 29 32 109 105 108 107 104 Sorting of NBOs: 106 41 40 39 36 37 38 42 55 45 Sorting of NBOs: 75 65 96 85 95 86 56 66 46 76 Sorting of NBOs: 81 51 71 61 93 102 92 103 82 73 Sorting of NBOs: 53 62 59 79 89 99 48 68 49 58 Sorting of NBOs: 69 78 88 98 97 87 77 57 67 47 Sorting of NBOs: 100 90 80 50 70 60 44 54 64 74 Sorting of NBOs: 84 94 101 91 83 72 63 52 43 Reordering of NBOs for storage: 7 12 17 16 14 15 13 8 11 9 Reordering of NBOs for storage: 10 30 33 18 21 27 24 5 4 1 Reordering of NBOs for storage: 3 6 2 28 22 34 31 26 19 20 Reordering of NBOs for storage: 25 23 35 29 32 109 105 108 107 104 Reordering of NBOs for storage: 106 41 40 39 36 37 38 42 55 45 Reordering of NBOs for storage: 75 65 96 85 95 86 56 66 46 76 Reordering of NBOs for storage: 81 51 71 61 93 102 92 103 82 73 Reordering of NBOs for storage: 53 62 59 79 89 99 48 68 49 58 Reordering of NBOs for storage: 69 78 88 98 97 87 77 57 67 47 Reordering of NBOs for storage: 100 90 80 50 70 60 44 54 64 74 Reordering of NBOs for storage: 84 94 101 91 83 72 63 52 43 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR LP LP LP LP LP LP BD BD BD Labels of output orbitals: BD BD BD LP LP LP LP LP LP LP LP LP LP LP LP BD* BD* BD* BD* BD* Labels of output orbitals: BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Tue Oct 4 14:11:05 2016, MaxMem= 3221225472 cpu: 12.0 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l9999.exe) 1\1\GINC-NODE1\SP\RB3LYP\6-31G(d)\F6S1\ROOT\04-Oct-2016\0\\#P B3LYP 6- 31G* gfprint pop(NBO,SaveNBOs) Density\\\0,1\S,0,0.,0.,0.\F,0,1.600359 ,0.,0.\F,0,0.,-1.600359,0.\F,0,-1.600359,0.,0.\F,0,0.,1.600359,0.\F,0, 0.,0.,1.600359\F,0,0.,0.,-1.600359\\Version=ES64L-G09RevD.01\State=1-A 1G\HF=-997.1067436\RMSD=1.874e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0., 0.,0.,0.\PG=OH [O(S1),3C4(F1.F1)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 37.1 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 4 14:11:06 2016.