Entering Gaussian System, Link 0=g16 Initial command: /opt/cms/q-ch/gaussian/A03/g16/l1.exe "/scr/a.zhugayevych/174447/Gau-6179.inp" -scrdir="/scr/a.zhugayevych/174447/" Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /opt/cms/q-ch/gaussian/A03/g16/l1.exe PID= 6180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Oct-2020 ****************************************** %rwf=NF5_molec_B3LYPp2p_nbo.rwf ---------------------------------------------------------------------- #P B3LYP 6-31G* int(ultrafine) gfprint nosymm pop(NBO,SaveNBOs) Densit y ---------------------------------------------------------------------- 1/30=1,38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=100,25=1,30=1,74=-5,75=-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 Wed Oct 7 11:33:29 2020, MaxMem= 0 cpu: 0.5 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/l101.exe) Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. F 1.39799 0. 0. F -0.69899 1.21069 0. F -0.69899 -1.21069 0. F 0. 0. 1.56348 F 0. 0. -1.56348 ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 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 IAtWgt= 14 19 19 19 19 19 AtmWgt= 14.0030740 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 NucSpn= 2 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 AtZNuc= 7.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 Leave Link 101 at Wed Oct 7 11:33:29 2020, MaxMem= 7068979123 cpu: 1.5 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 9 0 1.397987 0.000000 0.000000 3 9 0 -0.698993 1.210692 0.000000 4 9 0 -0.698993 -1.210692 0.000000 5 9 0 0.000000 0.000000 1.563479 6 9 0 0.000000 0.000000 -1.563479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 F 1.397987 0.000000 3 F 1.397987 2.421384 0.000000 4 F 1.397987 2.421384 2.421384 0.000000 5 F 1.563479 2.097340 2.097340 2.097340 0.000000 6 F 1.563479 2.097340 2.097340 2.097340 3.126958 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry F5N Framework group D3H[O(N),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Rotational constants (GHZ): 4.5370417 3.4014689 3.4014689 Leave Link 202 at Wed Oct 7 11:33:29 2020, MaxMem= 7068979123 cpu: 0.1 elap: 0.0 (Enter /opt/cms/q-ch/gaussian/A03/g16/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 N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F2 Shell 5 S 6 bf 16 - 16 2.641811969887 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 F2 Shell 6 SP 3 bf 17 - 20 2.641811969887 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 F2 Shell 7 SP 1 bf 21 - 24 2.641811969887 0.000000000000 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 8 D 1 bf 25 - 30 2.641811969887 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F3 Shell 9 S 6 bf 31 - 31 -1.320905975495 2.287876263407 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 10 SP 3 bf 32 - 35 -1.320905975495 2.287876263407 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 11 SP 1 bf 36 - 39 -1.320905975495 2.287876263407 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 12 D 1 bf 40 - 45 -1.320905975495 2.287876263407 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F4 Shell 13 S 6 bf 46 - 46 -1.320905975495 -2.287876263407 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 F4 Shell 14 SP 3 bf 47 - 50 -1.320905975495 -2.287876263407 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 F4 Shell 15 SP 1 bf 51 - 54 -1.320905975495 -2.287876263407 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F4 Shell 16 D 1 bf 55 - 60 -1.320905975495 -2.287876263407 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F5 Shell 17 S 6 bf 61 - 61 0.000000000000 0.000000000000 2.954547111509 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 18 SP 3 bf 62 - 65 0.000000000000 0.000000000000 2.954547111509 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 19 SP 1 bf 66 - 69 0.000000000000 0.000000000000 2.954547111509 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 20 D 1 bf 70 - 75 0.000000000000 0.000000000000 2.954547111509 0.8000000000D+00 0.1000000000D+01 Atom F6 Shell 21 S 6 bf 76 - 76 0.000000000000 0.000000000000 -2.954547111509 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 22 SP 3 bf 77 - 80 0.000000000000 0.000000000000 -2.954547111509 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 23 SP 1 bf 81 - 84 0.000000000000 0.000000000000 -2.954547111509 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F6 Shell 24 D 1 bf 85 - 90 0.000000000000 0.000000000000 -2.954547111509 0.8000000000D+00 0.1000000000D+01 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 303.6237110743 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Oct 7 11:33:29 2020, MaxMem= 7068979123 cpu: 0.5 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/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. NBasis= 90 RedAO= T EigKep= 2.14D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 90 90 90 90 90 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Oct 7 11:33:29 2020, MaxMem= 7068979123 cpu: 1.3 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 7 11:33:30 2020, MaxMem= 7068979123 cpu: 3.6 elap: 0.5 (Enter /opt/cms/q-ch/gaussian/A03/g16/l401.exe) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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 Symmetry not used in FoFCou. Harris En= -553.685151549477 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 7 11:33:30 2020, MaxMem= 7068979123 cpu: 2.5 elap: 0.3 (Enter /opt/cms/q-ch/gaussian/A03/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=15689284. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 7068979123 LenX= 7060574823 LenY= 7060566282 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. Cycle 1 Pass 0 IDiag 1: E= -553.059434804126 DIIS: error= 9.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.059434804126 IErMin= 1 ErrMin= 9.60D-02 ErrMax= 9.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-01 BMatP= 5.89D-01 IDIUse=3 WtCom= 3.98D-02 WtEn= 9.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.013 Goal= None Shift= 0.000 GapD= -0.013 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.28D-02 MaxDP=6.07D-01 OVMax= 5.05D-01 Cycle 2 Pass 0 IDiag 1: E= -553.090571932313 Delta-E= -0.031137128187 Rises=F Damp=T DIIS: error= 1.96D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.090571932313 IErMin= 2 ErrMin= 1.96D-02 ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-02 BMatP= 5.89D-01 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: -0.584D-02 0.101D+01 Coeff-En: 0.458D+00 0.542D+00 Coeff: 0.851D-01 0.915D+00 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.70D-03 MaxDP=1.03D-01 DE=-3.11D-02 OVMax= 5.55D-01 Cycle 3 Pass 0 IDiag 1: E= -553.344407115895 Delta-E= -0.253835183582 Rises=F Damp=F DIIS: error= 4.82D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.344407115895 IErMin= 2 ErrMin= 1.96D-02 ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 4.59D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.208D+00 0.203D-02 0.790D+00 Coeff: 0.208D+00 0.203D-02 0.790D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.28D-02 MaxDP=1.95D-01 DE=-2.54D-01 OVMax= 5.24D-01 Cycle 4 Pass 0 IDiag 1: E= -552.771721583777 Delta-E= 0.572685532119 Rises=F Damp=F DIIS: error= 1.26D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -553.344407115895 IErMin= 2 ErrMin= 1.96D-02 ErrMax= 1.26D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 4.59D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.127D+00 0.000D+00 0.662D+00 0.210D+00 Coeff: 0.127D+00 0.000D+00 0.662D+00 0.210D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.06D-03 MaxDP=1.78D-01 DE= 5.73D-01 OVMax= 3.14D-01 Cycle 5 Pass 0 IDiag 1: E= -553.464893171926 Delta-E= -0.693171588149 Rises=F Damp=F DIIS: error= 2.94D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.464893171926 IErMin= 2 ErrMin= 1.96D-02 ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-02 BMatP= 4.59D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.286D+00 0.000D+00 0.714D+00 Coeff: 0.000D+00 0.000D+00 0.286D+00 0.000D+00 0.714D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.83D-03 MaxDP=5.16D-02 DE=-6.93D-01 OVMax= 1.03D-01 Cycle 6 Pass 0 IDiag 1: E= -553.505901989764 Delta-E= -0.041008817838 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.505901989764 IErMin= 6 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 4.59D-02 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.349D-01-0.325D-01-0.196D-01-0.175D-01 0.319D+00 0.716D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.230D+00 0.770D+00 Coeff: 0.302D-01-0.280D-01-0.170D-01-0.151D-01 0.306D+00 0.723D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.20D-04 MaxDP=2.17D-02 DE=-4.10D-02 OVMax= 2.63D-02 Cycle 7 Pass 0 IDiag 1: E= -553.517793406570 Delta-E= -0.011891416806 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.517793406570 IErMin= 7 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.83D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.198D-02-0.137D-02-0.179D-02-0.789D-03 0.946D-03 0.907D-01 Coeff-Com: 0.910D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.196D-02-0.136D-02-0.177D-02-0.780D-03 0.935D-03 0.897D-01 Coeff: 0.911D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.94D-03 DE=-1.19D-02 OVMax= 3.68D-03 Cycle 8 Pass 0 IDiag 1: E= -553.517893533843 Delta-E= -0.000100127274 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.517893533843 IErMin= 8 ErrMin= 8.06D-05 ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-07 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03 0.774D-03 0.306D-03-0.141D-03-0.149D-02-0.360D-03 Coeff-Com: 0.126D+00 0.876D+00 Coeff: -0.585D-03 0.774D-03 0.306D-03-0.141D-03-0.149D-02-0.360D-03 Coeff: 0.126D+00 0.876D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.62D-04 DE=-1.00D-04 OVMax= 1.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -553.517907358659 Delta-E= -0.000013824816 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.517907358659 IErMin= 1 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.62D-04 DE=-1.38D-05 OVMax= 3.35D-04 Cycle 10 Pass 1 IDiag 1: E= -553.517907017042 Delta-E= 0.000000341617 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -553.517907358659 IErMin= 1 ErrMin= 3.65D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D+00 0.307D+00 Coeff: 0.693D+00 0.307D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.52D-04 DE= 3.42D-07 OVMax= 2.52D-04 Cycle 11 Pass 1 IDiag 1: E= -553.517907448312 Delta-E= -0.000000431270 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.517907448312 IErMin= 3 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00 0.107D+00 0.698D+00 Coeff: 0.195D+00 0.107D+00 0.698D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=5.94D-06 DE=-4.31D-07 OVMax= 6.77D-06 Cycle 12 Pass 1 IDiag 1: E= -553.517907449346 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.517907449346 IErMin= 4 ErrMin= 2.79D-06 ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-01 0.243D-01 0.354D+00 0.597D+00 Coeff: 0.246D-01 0.243D-01 0.354D+00 0.597D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.78D-06 DE=-1.03D-09 OVMax= 6.12D-06 Cycle 13 Pass 1 IDiag 1: E= -553.517907449555 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.517907449555 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-02 0.381D-02 0.148D+00 0.419D+00 0.437D+00 Coeff: -0.812D-02 0.381D-02 0.148D+00 0.419D+00 0.437D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=2.47D-06 DE=-2.09D-10 OVMax= 2.96D-06 Cycle 14 Pass 1 IDiag 1: E= -553.517907449702 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.517907449702 IErMin= 6 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.828D-03 0.261D-01 0.787D-01 0.108D+00 0.789D+00 Coeff: -0.227D-02 0.828D-03 0.261D-01 0.787D-01 0.108D+00 0.789D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=1.64D-07 DE=-1.46D-10 OVMax= 2.02D-07 SCF Done: E(RB3LYP) = -553.517907450 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0066 KE= 5.499140516091D+02 PE=-1.924481134233D+03 EE= 5.174254640998D+02 Leave Link 502 at Wed Oct 7 11:33:32 2020, MaxMem= 7068979123 cpu: 11.2 elap: 1.5 (Enter /opt/cms/q-ch/gaussian/A03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.80776 -24.80776 -24.80776 -24.70491 -24.70490 Alpha occ. eigenvalues -- -14.79658 -1.40421 -1.28636 -1.28636 -1.18348 Alpha occ. eigenvalues -- -1.14498 -0.87432 -0.68879 -0.68879 -0.64908 Alpha occ. eigenvalues -- -0.52090 -0.52090 -0.50659 -0.50659 -0.47536 Alpha occ. eigenvalues -- -0.43531 -0.41137 -0.39999 -0.39999 -0.37987 Alpha occ. eigenvalues -- -0.37987 Alpha virt. eigenvalues -- -0.13033 -0.05405 -0.02169 -0.02169 0.59755 Alpha virt. eigenvalues -- 0.59755 0.67092 0.75952 0.92133 0.92133 Alpha virt. eigenvalues -- 0.98470 0.98470 1.03947 1.15141 1.16856 Alpha virt. eigenvalues -- 1.17889 1.17889 1.23441 1.27281 1.27281 Alpha virt. eigenvalues -- 1.27287 1.27287 1.33664 1.35347 1.37079 Alpha virt. eigenvalues -- 1.37079 1.48556 1.48556 1.61151 1.69784 Alpha virt. eigenvalues -- 1.69784 1.73216 1.73216 1.77406 1.79179 Alpha virt. eigenvalues -- 1.79179 1.80078 1.84433 1.90009 1.90009 Alpha virt. eigenvalues -- 1.97802 1.97802 2.03873 2.11611 2.25352 Alpha virt. eigenvalues -- 2.25352 2.26082 2.26082 2.41619 2.45801 Alpha virt. eigenvalues -- 2.45802 2.76743 2.76743 2.81253 2.88755 Alpha virt. eigenvalues -- 2.88755 3.04864 3.53380 3.78771 4.04689 Alpha virt. eigenvalues -- 4.36973 4.36976 4.48980 5.49761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.292651 0.139295 0.139291 0.139291 0.166717 0.166717 2 F 0.139295 9.106777 -0.010486 -0.010486 -0.050644 -0.050644 3 F 0.139291 -0.010486 9.106779 -0.010486 -0.050644 -0.050644 4 F 0.139291 -0.010486 -0.010486 9.106779 -0.050644 -0.050644 5 F 0.166717 -0.050644 -0.050644 -0.050644 9.276453 0.001068 6 F 0.166717 -0.050644 -0.050644 -0.050644 0.001068 9.276453 Mulliken charges: 1 1 N 0.956038 2 F -0.123811 3 F -0.123809 4 F -0.123809 5 F -0.292304 6 F -0.292304 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.956038 2 F -0.123811 3 F -0.123809 4 F -0.123809 5 F -0.292304 6 F -0.292304 Electronic spatial extent (au): = 411.2709 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= -27.8713 YY= -27.8713 ZZ= -32.6330 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5872 YY= 1.5872 ZZ= -3.1744 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6597 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.6597 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= -90.8965 YYYY= -90.8966 ZZZZ= -157.3481 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.2989 XXZZ= -42.1437 YYZZ= -42.1437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.036237110743D+02 E-N=-1.924481131787D+03 KE= 5.499140516091D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 7 11:33:32 2020, MaxMem= 7068979123 cpu: 1.2 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/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: 24744 in NPA, 32721 in NBO (7068978871 available) GSVD: LWork= 5220 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.73773 2 N 1 S Val( 2S) 1.25162 -0.80150 3 N 1 S Ryd( 3S) 0.00330 1.38588 4 N 1 S Ryd( 4S) 0.00003 4.03155 5 N 1 px Val( 2p) 0.86190 -0.40972 6 N 1 px Ryd( 3p) 0.02023 0.75901 7 N 1 py Val( 2p) 0.86191 -0.40972 8 N 1 py Ryd( 3p) 0.02023 0.75901 9 N 1 pz Val( 2p) 0.99730 -0.42794 10 N 1 pz Ryd( 3p) 0.01244 0.97509 11 N 1 dxy Ryd( 3d) 0.00345 2.32539 12 N 1 dxz Ryd( 3d) 0.00313 1.86462 13 N 1 dyz Ryd( 3d) 0.00313 1.86462 14 N 1 dx2y2 Ryd( 3d) 0.00345 2.32540 15 N 1 dz2 Ryd( 3d) 0.00601 2.80254 16 F 2 S Cor( 1S) 1.99994 -24.54954 17 F 2 S Val( 2S) 1.89248 -1.37893 18 F 2 S Ryd( 3S) 0.00176 1.60357 19 F 2 S Ryd( 4S) 0.00012 3.47079 20 F 2 px Val( 2p) 1.33496 -0.46946 21 F 2 px Ryd( 3p) 0.00076 1.59758 22 F 2 py Val( 2p) 1.92075 -0.48308 23 F 2 py Ryd( 3p) 0.00007 1.31607 24 F 2 pz Val( 2p) 1.96999 -0.48173 25 F 2 pz Ryd( 3p) 0.00072 1.26168 26 F 2 dxy Ryd( 3d) 0.00093 2.31562 27 F 2 dxz Ryd( 3d) 0.00130 2.10907 28 F 2 dyz Ryd( 3d) 0.00009 1.77787 29 F 2 dx2y2 Ryd( 3d) 0.00175 2.51726 30 F 2 dz2 Ryd( 3d) 0.00079 2.22303 31 F 3 S Cor( 1S) 1.99994 -24.54954 32 F 3 S Val( 2S) 1.89248 -1.37893 33 F 3 S Ryd( 3S) 0.00176 1.60357 34 F 3 S Ryd( 4S) 0.00012 3.47077 35 F 3 px Val( 2p) 1.77430 -0.47967 36 F 3 px Ryd( 3p) 0.00024 1.38645 37 F 3 py Val( 2p) 1.48140 -0.47286 38 F 3 py Ryd( 3p) 0.00058 1.52721 39 F 3 pz Val( 2p) 1.96999 -0.48173 40 F 3 pz Ryd( 3p) 0.00072 1.26168 41 F 3 dxy Ryd( 3d) 0.00155 2.46685 42 F 3 dxz Ryd( 3d) 0.00039 1.86067 43 F 3 dyz Ryd( 3d) 0.00100 2.02628 44 F 3 dx2y2 Ryd( 3d) 0.00114 2.36603 45 F 3 dz2 Ryd( 3d) 0.00079 2.22303 46 F 4 S Cor( 1S) 1.99994 -24.54954 47 F 4 S Val( 2S) 1.89248 -1.37893 48 F 4 S Ryd( 3S) 0.00176 1.60357 49 F 4 S Ryd( 4S) 0.00012 3.47077 50 F 4 px Val( 2p) 1.77430 -0.47967 51 F 4 px Ryd( 3p) 0.00024 1.38645 52 F 4 py Val( 2p) 1.48140 -0.47286 53 F 4 py Ryd( 3p) 0.00058 1.52721 54 F 4 pz Val( 2p) 1.96999 -0.48173 55 F 4 pz Ryd( 3p) 0.00072 1.26168 56 F 4 dxy Ryd( 3d) 0.00155 2.46685 57 F 4 dxz Ryd( 3d) 0.00039 1.86067 58 F 4 dyz Ryd( 3d) 0.00100 2.02628 59 F 4 dx2y2 Ryd( 3d) 0.00114 2.36603 60 F 4 dz2 Ryd( 3d) 0.00079 2.22303 61 F 5 S Cor( 1S) 1.99998 -24.46805 62 F 5 S Val( 2S) 1.94001 -1.31211 63 F 5 S Ryd( 3S) 0.00165 1.48221 64 F 5 S Ryd( 4S) 0.00008 3.69711 65 F 5 px Val( 2p) 1.97850 -0.40178 66 F 5 px Ryd( 3p) 0.00025 1.27668 67 F 5 py Val( 2p) 1.97850 -0.40178 68 F 5 py Ryd( 3p) 0.00025 1.27668 69 F 5 pz Val( 2p) 1.38291 -0.37672 70 F 5 pz Ryd( 3p) 0.00062 1.69325 71 F 5 dxy Ryd( 3d) 0.00003 1.94159 72 F 5 dxz Ryd( 3d) 0.00078 2.00379 73 F 5 dyz Ryd( 3d) 0.00078 2.00379 74 F 5 dx2y2 Ryd( 3d) 0.00003 1.94160 75 F 5 dz2 Ryd( 3d) 0.00197 2.69357 76 F 6 S Cor( 1S) 1.99998 -24.46805 77 F 6 S Val( 2S) 1.94001 -1.31211 78 F 6 S Ryd( 3S) 0.00165 1.48221 79 F 6 S Ryd( 4S) 0.00008 3.69711 80 F 6 px Val( 2p) 1.97850 -0.40178 81 F 6 px Ryd( 3p) 0.00025 1.27668 82 F 6 py Val( 2p) 1.97850 -0.40178 83 F 6 py Ryd( 3p) 0.00025 1.27668 84 F 6 pz Val( 2p) 1.38291 -0.37672 85 F 6 pz Ryd( 3p) 0.00062 1.69325 86 F 6 dxy Ryd( 3d) 0.00003 1.94159 87 F 6 dxz Ryd( 3d) 0.00078 2.00379 88 F 6 dyz Ryd( 3d) 0.00078 2.00379 89 F 6 dx2y2 Ryd( 3d) 0.00003 1.94160 90 F 6 dz2 Ryd( 3d) 0.00197 2.69357 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.95189 1.99996 3.97273 0.07541 6.04811 F 2 -0.12640 1.99994 7.11818 0.00828 9.12640 F 3 -0.12640 1.99994 7.11818 0.00828 9.12640 F 4 -0.12640 1.99994 7.11818 0.00828 9.12640 F 5 -0.28634 1.99998 7.27992 0.00644 9.28634 F 6 -0.28634 1.99998 7.27992 0.00644 9.28634 ======================================================================= * Total * 0.00000 11.99975 39.88711 0.11314 52.00000 Natural Population -------------------------------------------------------- Core 11.99975 ( 99.9979% of 12) Valence 39.88711 ( 99.7178% of 40) Natural Minimal Basis 51.88686 ( 99.7824% of 52) Natural Rydberg Basis 0.11314 ( 0.2176% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 2.72)3p( 0.05)3d( 0.02) F 2 [core]2S( 1.89)2p( 5.23) F 3 [core]2S( 1.89)2p( 5.23) F 4 [core]2S( 1.89)2p( 5.23) F 5 [core]2S( 1.94)2p( 5.34) F 6 [core]2S( 1.94)2p( 5.34) 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 50.76093 1.23907 6 5 0 15 5 5 0.08 2(2) 1.90 50.76093 1.23907 6 5 0 15 5 5 0.08 3(1) 1.80 50.76093 1.23907 6 5 0 15 2 5 0.08 4(2) 1.80 50.76093 1.23907 6 5 0 15 2 5 0.08 5(1) 1.70 50.76093 1.23907 6 5 0 15 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99974 ( 99.998% of 12) Valence Lewis 38.76119 ( 96.903% of 40) ================== ============================ Total Lewis 50.76093 ( 97.617% of 52) ----------------------------------------------------- Valence non-Lewis 1.14978 ( 2.211% of 52) Rydberg non-Lewis 0.08929 ( 0.172% of 52) ================== ============================ Total non-Lewis 1.23907 ( 2.383% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89625) BD ( 1) N 1 - F 2 ( 38.34%) 0.6192* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 0.8148 0.0376 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0376 -0.3239 ( 61.66%) 0.7852* F 2 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 -0.9345 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0356 -0.0212 2. (1.89625) BD ( 1) N 1 - F 3 ( 38.34%) 0.6192* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 -0.4074 -0.0188 0.7056 0.0326 0.0000 -0.0000 -0.0326 0.0000 0.0000 -0.0188 -0.3239 ( 61.66%) 0.7852* F 3 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 0.4673 -0.0005 -0.8093 0.0008 0.0000 0.0000 -0.0308 0.0000 0.0000 -0.0178 -0.0212 3. (1.89625) BD ( 1) N 1 - F 4 ( 38.34%) 0.6192* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 -0.4074 -0.0188 -0.7056 -0.0326 0.0000 -0.0000 0.0326 0.0000 0.0000 -0.0188 -0.3239 ( 61.66%) 0.7852* F 4 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 0.4673 -0.0005 0.8093 -0.0008 0.0000 0.0000 0.0308 0.0000 0.0000 -0.0178 -0.0212 4. (1.77066) BD ( 1) N 1 - F 5 ( 29.29%) 0.5412* N 1 s( 20.27%)p 2.47( 50.00%)d 1.47( 29.73%) 0.0000 0.4154 0.1695 -0.0367 -0.0000 0.0000 0.0000 0.0000 0.7071 -0.0032 -0.0000 -0.0000 0.0000 -0.0000 0.5453 ( 70.71%) 0.8409* F 5 s( 7.74%)p11.90( 92.12%)d 0.02( 0.14%) 0.0000 0.2773 -0.0222 0.0023 0.0000 -0.0000 0.0000 0.0000 -0.9598 0.0042 0.0000 0.0000 0.0000 -0.0000 0.0378 5. (1.77066) BD ( 1) N 1 - F 6 ( 29.29%) 0.5412* N 1 s( 20.27%)p 2.47( 50.00%)d 1.47( 29.73%) 0.0000 0.4154 0.1695 -0.0367 -0.0000 0.0000 0.0000 0.0000 -0.7071 0.0032 -0.0000 0.0000 0.0000 -0.0000 0.5453 ( 70.71%) 0.8409* F 6 s( 7.74%)p11.90( 92.12%)d 0.02( 0.14%) 0.0000 0.2773 -0.0222 0.0023 0.0000 -0.0000 0.0000 0.0000 0.9598 -0.0042 0.0000 -0.0000 0.0000 -0.0000 0.0378 6. (1.99996) CR ( 1) N 1 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 7. (1.99994) CR ( 1) F 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.99994) CR ( 1) F 3 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 9. (1.99994) CR ( 1) F 4 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 10. (1.99998) 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 11. (1.99998) 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 12. (1.98511) LP ( 1) F 2 s( 87.52%)p 0.14( 12.47%)d 0.00( 0.00%) -0.0002 0.9355 0.0020 -0.0013 0.3532 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0013 13. (1.97097) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0001 0.0000 -0.0223 0.0000 0.0000 0.0000 14. (1.92162) LP ( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0028 0.0000 0.0000 -0.0212 0.0000 0.0000 0.0000 0.0000 15. (1.98511) LP ( 1) F 3 s( 87.52%)p 0.14( 12.47%)d 0.00( 0.00%) -0.0002 0.9355 0.0020 -0.0013 -0.1766 0.0012 0.3059 -0.0021 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0013 16. (1.97097) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0001 0.0000 0.0111 -0.0193 0.0000 0.0000 17. (1.92162) LP ( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.8658 -0.0024 0.4999 -0.0014 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0183 -0.0000 18. (1.98511) LP ( 1) F 4 s( 87.52%)p 0.14( 12.47%)d 0.00( 0.00%) -0.0002 0.9355 0.0020 -0.0013 -0.1766 0.0012 -0.3059 0.0021 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0013 19. (1.97097) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0001 0.0000 0.0111 0.0193 0.0000 0.0000 20. (1.92162) LP ( 3) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.8658 -0.0024 -0.4999 0.0014 0.0000 0.0000 0.0106 0.0000 0.0000 0.0183 -0.0000 21. (1.99080) LP ( 1) F 5 s( 92.29%)p 0.08( 7.71%)d 0.00( 0.00%) -0.0001 0.9607 0.0019 -0.0007 0.0000 -0.0000 0.0000 0.0000 0.2776 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0023 22. (1.97910) LP ( 2) F 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 0.9998 -0.0008 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0174 0.0000 -0.0009 0.0000 23. (1.97910) LP ( 3) F 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0008 0.0000 0.0000 0.0009 0.0000 -0.0174 0.0000 0.0000 24. (1.99080) LP ( 1) F 6 s( 92.29%)p 0.08( 7.71%)d 0.00( 0.00%) -0.0001 0.9607 0.0019 -0.0007 0.0000 -0.0000 0.0000 0.0000 -0.2776 0.0035 0.0000 -0.0000 0.0000 0.0000 0.0023 25. (1.97910) LP ( 2) F 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 0.9998 -0.0008 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0174 0.0000 -0.0009 0.0000 26. (1.97910) LP ( 3) F 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0008 0.0000 0.0000 0.0009 0.0000 0.0174 0.0000 0.0000 27. (0.02226) RY*( 1) N 1 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) -0.0000 0.0000 -0.0000 -0.0000 -0.0549 0.9756 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2125 -0.0000 28. (0.02226) RY*( 2) N 1 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0549 0.9756 -0.0000 -0.0000 -0.2125 -0.0000 0.0000 0.0000 -0.0000 29. (0.01233) RY*( 3) N 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 0.0045 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (0.00313) RY*( 4) N 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 1.0000 0.0000 -0.0000 0.0000 31. (0.00313) RY*( 5) N 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 1.0000 0.0000 0.0000 32. (0.00254) RY*( 6) N 1 s( 91.60%)p 0.00( 0.00%)d 0.09( 8.40%) -0.0000 -0.0032 0.9548 0.0662 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.2899 33. (0.00216) RY*( 7) N 1 s( 0.00%)p 1.00( 4.73%)d20.14( 95.27%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.2146 -0.0000 0.0000 0.9761 0.0000 0.0000 0.0000 -0.0000 34. (0.00216) RY*( 8) N 1 s( 0.00%)p 1.00( 4.73%)d20.14( 95.27%) -0.0000 0.0000 -0.0000 -0.0000 -0.0351 -0.2146 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9761 0.0000 35. (0.00000) RY*( 9) N 1 s( 99.35%)p 0.00( 0.00%)d 0.01( 0.65%) 36. (0.00260) RY*( 1) F 2 s( 69.78%)p 0.41( 28.51%)d 0.02( 1.71%) 0.0000 0.0013 0.8339 0.0479 -0.0121 -0.5338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1083 -0.0734 37. (0.00072) RY*( 2) F 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9973 0.0000 -0.0728 0.0000 0.0000 0.0000 38. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0729 0.0000 0.9971 0.0000 0.0000 0.0000 39. (0.00021) RY*( 4) F 2 s( 35.43%)p 0.21( 7.55%)d 1.61( 57.01%) -0.0000 -0.0106 -0.2885 0.5206 0.0271 -0.2735 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1442 -0.7412 40. (0.00010) RY*( 5) F 2 s( 0.00%)p 1.00( 39.64%)d 1.52( 60.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.6293 0.0000 0.0000 0.7769 0.0000 0.0000 0.0000 0.0000 41. (0.00009) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00006) RY*( 7) F 2 s( 16.63%)p 0.07( 1.16%)d 4.94( 82.21%) 43. (0.00002) RY*( 8) F 2 s( 44.51%)p 0.03( 1.51%)d 1.21( 53.98%) 44. (0.00002) RY*( 9) F 2 s( 0.00%)p 1.00( 60.41%)d 0.66( 39.59%) 45. (0.00000) RY*(10) F 2 s( 33.64%)p 1.83( 61.45%)d 0.15( 4.91%) 46. (0.00260) RY*( 1) F 3 s( 69.78%)p 0.41( 28.51%)d 0.02( 1.71%) -0.0000 0.0013 0.8339 0.0479 0.0060 0.2669 -0.0105 -0.4623 0.0000 0.0000 -0.0938 0.0000 0.0000 -0.0541 -0.0734 47. (0.00072) RY*( 2) F 3 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9973 0.0000 0.0364 -0.0631 0.0000 0.0000 48. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0729 0.0000 -0.4986 0.8635 0.0000 0.0000 49. (0.00021) RY*( 4) F 3 s( 35.44%)p 0.21( 7.55%)d 1.61( 57.01%) 0.0000 -0.0106 -0.2885 0.5206 -0.0135 0.1367 0.0234 -0.2368 -0.0000 -0.0000 -0.1249 -0.0000 -0.0000 -0.0721 -0.7412 50. (0.00010) RY*( 5) F 3 s( 0.00%)p 1.00( 39.64%)d 1.52( 60.36%) -0.0000 -0.0000 -0.0000 0.0000 -0.0158 -0.5450 -0.0091 -0.3147 0.0000 0.0000 -0.3885 0.0000 0.0000 0.6728 -0.0000 51. (0.00009) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00006) RY*( 7) F 3 s( 16.62%)p 0.07( 1.16%)d 4.95( 82.21%) 53. (0.00002) RY*( 8) F 3 s( 44.50%)p 0.03( 1.51%)d 1.21( 53.98%) 54. (0.00002) RY*( 9) F 3 s( 0.00%)p 1.00( 60.40%)d 0.66( 39.59%) 55. (0.00000) RY*(10) F 3 s( 33.64%)p 1.83( 61.45%)d 0.15( 4.91%) 56. (0.00260) RY*( 1) F 4 s( 69.78%)p 0.41( 28.51%)d 0.02( 1.71%) -0.0000 0.0013 0.8339 0.0479 0.0060 0.2669 0.0105 0.4623 0.0000 0.0000 0.0938 0.0000 0.0000 -0.0541 -0.0734 57. (0.00072) RY*( 2) F 4 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9973 0.0000 0.0364 0.0631 0.0000 0.0000 58. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.0729 0.0000 0.4986 0.8635 0.0000 0.0000 59. (0.00021) RY*( 4) F 4 s( 35.44%)p 0.21( 7.55%)d 1.61( 57.01%) 0.0000 -0.0106 -0.2885 0.5206 -0.0135 0.1367 -0.0234 0.2368 -0.0000 -0.0000 0.1249 -0.0000 -0.0000 -0.0721 -0.7412 60. (0.00010) RY*( 5) F 4 s( 0.00%)p 1.00( 39.64%)d 1.52( 60.36%) -0.0000 -0.0000 -0.0000 0.0000 -0.0158 -0.5450 0.0091 0.3147 0.0000 0.0000 0.3885 0.0000 0.0000 0.6728 -0.0000 61. (0.00009) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 62. (0.00006) RY*( 7) F 4 s( 16.62%)p 0.07( 1.16%)d 4.95( 82.21%) 63. (0.00002) RY*( 8) F 4 s( 44.50%)p 0.03( 1.51%)d 1.21( 53.98%) 64. (0.00002) RY*( 9) F 4 s( 0.00%)p 1.00( 60.40%)d 0.66( 39.59%) 65. (0.00000) RY*(10) F 4 s( 33.64%)p 1.83( 61.45%)d 0.15( 4.91%) 66. (0.00233) RY*( 1) F 5 s( 72.90%)p 0.37( 26.64%)d 0.01( 0.46%) -0.0000 0.0034 0.8525 0.0471 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.5156 0.0000 -0.0000 0.0000 0.0000 -0.0678 67. (0.00029) RY*( 2) F 5 s( 0.00%)p 1.00( 71.51%)d 0.40( 28.49%) 0.0000 0.0000 0.0000 -0.0000 -0.0074 0.8456 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4758 0.0000 0.2419 -0.0000 68. (0.00029) RY*( 3) F 5 s( 0.00%)p 1.00( 71.51%)d 0.40( 28.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.8456 0.0000 0.0000 -0.2419 0.0000 -0.4758 0.0000 0.0000 69. (0.00016) RY*( 4) F 5 s( 37.95%)p 0.60( 22.86%)d 1.03( 39.18%) -0.0000 -0.0102 -0.2688 0.5542 0.0000 0.0001 0.0000 0.0000 0.0272 -0.4774 0.0000 0.0001 0.0000 0.0000 0.6260 70. (0.00015) RY*( 5) F 5 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) -0.0000 0.0000 0.0000 -0.0001 0.0152 0.5089 0.0000 0.0000 -0.0000 0.0001 0.0000 0.8553 0.0000 -0.0963 -0.0001 71. (0.00015) RY*( 6) F 5 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.5089 0.0000 0.0000 0.0963 0.0000 0.8553 0.0000 0.0000 72. (0.00001) RY*( 7) F 5 s( 59.03%)p 0.69( 40.85%)d 0.00( 0.11%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 2.60%)d37.50( 97.40%) 74. (0.00001) RY*( 9) F 5 s( 0.00%)p 1.00( 2.60%)d37.50( 97.40%) 75. (0.00001) RY*(10) F 5 s( 30.09%)p 0.33( 9.81%)d 2.00( 60.10%) 76. (0.00233) RY*( 1) F 6 s( 72.90%)p 0.37( 26.64%)d 0.01( 0.46%) 0.0000 0.0034 0.8525 0.0471 0.0000 0.0000 0.0000 0.0000 0.0235 0.5156 0.0000 0.0000 0.0000 0.0000 -0.0678 77. (0.00029) RY*( 2) F 6 s( 0.00%)p 1.00( 71.51%)d 0.40( 28.49%) 0.0000 0.0000 0.0000 -0.0000 -0.0074 0.8456 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4758 0.0000 0.2419 -0.0000 78. (0.00029) RY*( 3) F 6 s( 0.00%)p 1.00( 71.51%)d 0.40( 28.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.8456 0.0000 0.0000 -0.2419 0.0000 0.4758 0.0000 0.0000 79. (0.00016) RY*( 4) F 6 s( 37.95%)p 0.60( 22.86%)d 1.03( 39.18%) -0.0000 -0.0102 -0.2688 0.5542 0.0000 0.0001 0.0000 0.0000 -0.0272 0.4774 0.0000 -0.0001 0.0000 0.0000 0.6260 80. (0.00015) RY*( 5) F 6 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 0.0000 -0.0000 -0.0000 0.0001 -0.0152 -0.5089 0.0000 0.0000 -0.0000 0.0001 0.0000 0.8553 0.0000 0.0963 0.0001 81. (0.00015) RY*( 6) F 6 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.5089 0.0000 0.0000 -0.0963 0.0000 0.8553 0.0000 0.0000 82. (0.00001) RY*( 7) F 6 s( 59.03%)p 0.69( 40.85%)d 0.00( 0.11%) 83. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 2.60%)d37.50( 97.40%) 84. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 2.60%)d37.50( 97.40%) 85. (0.00001) RY*(10) F 6 s( 30.09%)p 0.33( 9.81%)d 2.00( 60.10%) 86. (0.19679) BD*( 1) N 1 - F 2 ( 61.66%) 0.7852* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 0.8148 0.0376 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0376 -0.3239 ( 38.34%) -0.6192* F 2 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 -0.9345 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0356 -0.0212 87. (0.19678) BD*( 1) N 1 - F 3 ( 61.66%) 0.7852* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 -0.4074 -0.0188 0.7056 0.0326 0.0000 -0.0000 -0.0326 0.0000 0.0000 -0.0188 -0.3239 ( 38.34%) -0.6192* F 3 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 0.4673 -0.0005 -0.8093 0.0008 0.0000 0.0000 -0.0308 0.0000 0.0000 -0.0178 -0.0212 88. (0.19678) BD*( 1) N 1 - F 4 ( 61.66%) 0.7852* N 1 s( 22.84%)p 2.91( 66.53%)d 0.47( 10.63%) 0.0000 0.4672 -0.0983 0.0219 -0.4074 -0.0188 -0.7056 -0.0326 0.0000 -0.0000 0.0326 0.0000 0.0000 -0.0188 -0.3239 ( 38.34%) -0.6192* F 4 s( 12.49%)p 6.99( 87.34%)d 0.01( 0.17%) 0.0000 0.3528 -0.0203 0.0050 0.4673 -0.0005 0.8093 -0.0008 0.0000 0.0000 0.0308 0.0000 0.0000 -0.0178 -0.0212 89. (0.27971) BD*( 1) N 1 - F 5 ( 70.71%) 0.8409* N 1 s( 20.27%)p 2.47( 50.00%)d 1.47( 29.73%) 0.0000 0.4154 0.1695 -0.0367 -0.0000 0.0000 0.0000 0.0000 0.7071 -0.0032 -0.0000 -0.0000 0.0000 -0.0000 0.5453 ( 29.29%) -0.5412* F 5 s( 7.74%)p11.90( 92.12%)d 0.02( 0.14%) 0.0000 0.2773 -0.0222 0.0023 0.0000 -0.0000 0.0000 0.0000 -0.9598 0.0042 0.0000 0.0000 0.0000 -0.0000 0.0378 90. (0.27971) BD*( 1) N 1 - F 6 ( 70.71%) 0.8409* N 1 s( 20.27%)p 2.47( 50.00%)d 1.47( 29.73%) 0.0000 0.4154 0.1695 -0.0367 -0.0000 0.0000 0.0000 0.0000 -0.7071 0.0032 -0.0000 0.0000 0.0000 -0.0000 0.5453 ( 29.29%) -0.5412* F 6 s( 7.74%)p11.90( 92.12%)d 0.02( 0.14%) 0.0000 0.2773 -0.0222 0.0023 0.0000 -0.0000 0.0000 0.0000 0.9598 -0.0042 0.0000 -0.0000 0.0000 -0.0000 0.0378 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 ======================================================================================== 13. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 3 -- -- 90.0 30.0 -- -- -- -- 19. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 3) F 4 -- -- 90.0 330.0 -- -- -- -- 22. LP ( 2) F 5 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 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) N 1 - F 2 / 27. RY*( 1) N 1 0.85 1.68 0.034 1. BD ( 1) N 1 - F 2 / 32. RY*( 6) N 1 3.21 2.45 0.081 1. BD ( 1) N 1 - F 2 / 35. RY*( 9) N 1 1.15 4.85 0.068 1. BD ( 1) N 1 - F 2 / 36. RY*( 1) F 2 0.81 2.97 0.045 1. BD ( 1) N 1 - F 2 / 42. RY*( 7) F 2 0.69 2.85 0.041 1. BD ( 1) N 1 - F 2 / 43. RY*( 8) F 2 0.80 4.21 0.053 1. BD ( 1) N 1 - F 2 / 52. RY*( 7) F 3 0.79 2.85 0.044 1. BD ( 1) N 1 - F 2 / 53. RY*( 8) F 3 0.70 4.21 0.050 1. BD ( 1) N 1 - F 2 / 62. RY*( 7) F 4 0.79 2.85 0.044 1. BD ( 1) N 1 - F 2 / 63. RY*( 8) F 4 0.70 4.21 0.050 1. BD ( 1) N 1 - F 2 / 66. RY*( 1) F 5 1.38 2.73 0.056 1. BD ( 1) N 1 - F 2 / 69. RY*( 4) F 5 1.17 3.13 0.056 1. BD ( 1) N 1 - F 2 / 75. RY*( 10) F 5 2.40 3.59 0.085 1. BD ( 1) N 1 - F 2 / 76. RY*( 1) F 6 1.38 2.73 0.056 1. BD ( 1) N 1 - F 2 / 79. RY*( 4) F 6 1.17 3.13 0.056 1. BD ( 1) N 1 - F 2 / 85. RY*( 10) F 6 2.40 3.59 0.085 1. BD ( 1) N 1 - F 2 / 86. BD*( 1) N 1 - F 2 12.60 0.99 0.102 1. BD ( 1) N 1 - F 2 / 87. BD*( 1) N 1 - F 3 22.69 0.99 0.137 1. BD ( 1) N 1 - F 2 / 88. BD*( 1) N 1 - F 4 22.69 0.99 0.137 1. BD ( 1) N 1 - F 2 / 89. BD*( 1) N 1 - F 5 121.37 1.36 0.379 1. BD ( 1) N 1 - F 2 / 90. BD*( 1) N 1 - F 6 121.37 1.36 0.379 2. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 1 0.64 1.68 0.030 2. BD ( 1) N 1 - F 3 / 32. RY*( 6) N 1 3.21 2.45 0.081 2. BD ( 1) N 1 - F 3 / 35. RY*( 9) N 1 1.15 4.85 0.068 2. BD ( 1) N 1 - F 3 / 42. RY*( 7) F 2 0.79 2.85 0.044 2. BD ( 1) N 1 - F 3 / 43. RY*( 8) F 2 0.70 4.21 0.050 2. BD ( 1) N 1 - F 3 / 46. RY*( 1) F 3 0.81 2.97 0.045 2. BD ( 1) N 1 - F 3 / 52. RY*( 7) F 3 0.69 2.85 0.041 2. BD ( 1) N 1 - F 3 / 53. RY*( 8) F 3 0.80 4.21 0.053 2. BD ( 1) N 1 - F 3 / 62. RY*( 7) F 4 0.79 2.85 0.044 2. BD ( 1) N 1 - F 3 / 63. RY*( 8) F 4 0.69 4.21 0.050 2. BD ( 1) N 1 - F 3 / 66. RY*( 1) F 5 1.38 2.73 0.056 2. BD ( 1) N 1 - F 3 / 69. RY*( 4) F 5 1.17 3.13 0.056 2. BD ( 1) N 1 - F 3 / 75. RY*( 10) F 5 2.40 3.59 0.085 2. BD ( 1) N 1 - F 3 / 76. RY*( 1) F 6 1.38 2.73 0.056 2. BD ( 1) N 1 - F 3 / 79. RY*( 4) F 6 1.17 3.13 0.056 2. BD ( 1) N 1 - F 3 / 85. RY*( 10) F 6 2.40 3.59 0.085 2. BD ( 1) N 1 - F 3 / 86. BD*( 1) N 1 - F 2 22.69 0.99 0.137 2. BD ( 1) N 1 - F 3 / 87. BD*( 1) N 1 - F 3 12.60 0.99 0.102 2. BD ( 1) N 1 - F 3 / 88. BD*( 1) N 1 - F 4 22.69 0.99 0.137 2. BD ( 1) N 1 - F 3 / 89. BD*( 1) N 1 - F 5 121.37 1.36 0.379 2. BD ( 1) N 1 - F 3 / 90. BD*( 1) N 1 - F 6 121.37 1.36 0.379 3. BD ( 1) N 1 - F 4 / 28. RY*( 2) N 1 0.64 1.68 0.030 3. BD ( 1) N 1 - F 4 / 32. RY*( 6) N 1 3.21 2.45 0.081 3. BD ( 1) N 1 - F 4 / 35. RY*( 9) N 1 1.15 4.85 0.068 3. BD ( 1) N 1 - F 4 / 42. RY*( 7) F 2 0.79 2.85 0.044 3. BD ( 1) N 1 - F 4 / 43. RY*( 8) F 2 0.70 4.21 0.050 3. BD ( 1) N 1 - F 4 / 52. RY*( 7) F 3 0.79 2.85 0.044 3. BD ( 1) N 1 - F 4 / 53. RY*( 8) F 3 0.69 4.21 0.050 3. BD ( 1) N 1 - F 4 / 56. RY*( 1) F 4 0.81 2.97 0.045 3. BD ( 1) N 1 - F 4 / 62. RY*( 7) F 4 0.69 2.85 0.041 3. BD ( 1) N 1 - F 4 / 63. RY*( 8) F 4 0.80 4.21 0.053 3. BD ( 1) N 1 - F 4 / 66. RY*( 1) F 5 1.38 2.73 0.056 3. BD ( 1) N 1 - F 4 / 69. RY*( 4) F 5 1.17 3.13 0.056 3. BD ( 1) N 1 - F 4 / 75. RY*( 10) F 5 2.40 3.59 0.085 3. BD ( 1) N 1 - F 4 / 76. RY*( 1) F 6 1.38 2.73 0.056 3. BD ( 1) N 1 - F 4 / 79. RY*( 4) F 6 1.17 3.13 0.056 3. BD ( 1) N 1 - F 4 / 85. RY*( 10) F 6 2.40 3.59 0.085 3. BD ( 1) N 1 - F 4 / 86. BD*( 1) N 1 - F 2 22.69 0.99 0.137 3. BD ( 1) N 1 - F 4 / 87. BD*( 1) N 1 - F 3 22.69 0.99 0.137 3. BD ( 1) N 1 - F 4 / 88. BD*( 1) N 1 - F 4 12.60 0.99 0.102 3. BD ( 1) N 1 - F 4 / 89. BD*( 1) N 1 - F 5 121.37 1.36 0.379 3. BD ( 1) N 1 - F 4 / 90. BD*( 1) N 1 - F 6 121.37 1.36 0.379 4. BD ( 1) N 1 - F 5 / 29. RY*( 3) N 1 0.69 1.42 0.030 4. BD ( 1) N 1 - F 5 / 32. RY*( 6) N 1 10.08 2.05 0.136 4. BD ( 1) N 1 - F 5 / 35. RY*( 9) N 1 1.67 4.45 0.082 4. BD ( 1) N 1 - F 5 / 36. RY*( 1) F 2 3.00 2.57 0.083 4. BD ( 1) N 1 - F 5 / 39. RY*( 4) F 2 0.84 2.50 0.043 4. BD ( 1) N 1 - F 5 / 42. RY*( 7) F 2 1.85 2.45 0.064 4. BD ( 1) N 1 - F 5 / 43. RY*( 8) F 2 3.08 3.81 0.103 4. BD ( 1) N 1 - F 5 / 46. RY*( 1) F 3 3.00 2.57 0.083 4. BD ( 1) N 1 - F 5 / 49. RY*( 4) F 3 0.84 2.50 0.043 4. BD ( 1) N 1 - F 5 / 52. RY*( 7) F 3 1.85 2.45 0.064 4. BD ( 1) N 1 - F 5 / 53. RY*( 8) F 3 3.08 3.81 0.103 4. BD ( 1) N 1 - F 5 / 56. RY*( 1) F 4 3.00 2.57 0.083 4. BD ( 1) N 1 - F 5 / 59. RY*( 4) F 4 0.84 2.50 0.043 4. BD ( 1) N 1 - F 5 / 62. RY*( 7) F 4 1.85 2.45 0.064 4. BD ( 1) N 1 - F 5 / 63. RY*( 8) F 4 3.08 3.81 0.103 4. BD ( 1) N 1 - F 5 / 66. RY*( 1) F 5 2.11 2.33 0.066 4. BD ( 1) N 1 - F 5 / 69. RY*( 4) F 5 1.78 2.73 0.066 4. BD ( 1) N 1 - F 5 / 75. RY*( 10) F 5 3.31 3.19 0.097 4. BD ( 1) N 1 - F 5 / 76. RY*( 1) F 6 1.66 2.33 0.059 4. BD ( 1) N 1 - F 5 / 79. RY*( 4) F 6 1.67 2.73 0.064 4. BD ( 1) N 1 - F 5 / 85. RY*( 10) F 6 4.32 3.19 0.111 4. BD ( 1) N 1 - F 5 / 86. BD*( 1) N 1 - F 2 173.29 0.59 0.288 4. BD ( 1) N 1 - F 5 / 87. BD*( 1) N 1 - F 3 173.29 0.59 0.288 4. BD ( 1) N 1 - F 5 / 88. BD*( 1) N 1 - F 4 173.29 0.59 0.288 4. BD ( 1) N 1 - F 5 / 89. BD*( 1) N 1 - F 5 113.63 0.96 0.298 4. BD ( 1) N 1 - F 5 / 90. BD*( 1) N 1 - F 6 272.28 0.96 0.461 5. BD ( 1) N 1 - F 6 / 29. RY*( 3) N 1 0.69 1.42 0.030 5. BD ( 1) N 1 - F 6 / 32. RY*( 6) N 1 10.08 2.05 0.136 5. BD ( 1) N 1 - F 6 / 35. RY*( 9) N 1 1.67 4.45 0.082 5. BD ( 1) N 1 - F 6 / 36. RY*( 1) F 2 3.00 2.57 0.083 5. BD ( 1) N 1 - F 6 / 39. RY*( 4) F 2 0.84 2.50 0.043 5. BD ( 1) N 1 - F 6 / 42. RY*( 7) F 2 1.85 2.45 0.064 5. BD ( 1) N 1 - F 6 / 43. RY*( 8) F 2 3.08 3.81 0.103 5. BD ( 1) N 1 - F 6 / 46. RY*( 1) F 3 3.00 2.57 0.083 5. BD ( 1) N 1 - F 6 / 49. RY*( 4) F 3 0.84 2.50 0.043 5. BD ( 1) N 1 - F 6 / 52. RY*( 7) F 3 1.85 2.45 0.064 5. BD ( 1) N 1 - F 6 / 53. RY*( 8) F 3 3.08 3.81 0.103 5. BD ( 1) N 1 - F 6 / 56. RY*( 1) F 4 3.00 2.57 0.083 5. BD ( 1) N 1 - F 6 / 59. RY*( 4) F 4 0.84 2.50 0.043 5. BD ( 1) N 1 - F 6 / 62. RY*( 7) F 4 1.85 2.45 0.064 5. BD ( 1) N 1 - F 6 / 63. RY*( 8) F 4 3.08 3.81 0.103 5. BD ( 1) N 1 - F 6 / 66. RY*( 1) F 5 1.66 2.33 0.059 5. BD ( 1) N 1 - F 6 / 69. RY*( 4) F 5 1.67 2.73 0.064 5. BD ( 1) N 1 - F 6 / 75. RY*( 10) F 5 4.32 3.19 0.111 5. BD ( 1) N 1 - F 6 / 76. RY*( 1) F 6 2.11 2.33 0.066 5. BD ( 1) N 1 - F 6 / 79. RY*( 4) F 6 1.78 2.73 0.066 5. BD ( 1) N 1 - F 6 / 85. RY*( 10) F 6 3.31 3.19 0.097 5. BD ( 1) N 1 - F 6 / 86. BD*( 1) N 1 - F 2 173.29 0.59 0.288 5. BD ( 1) N 1 - F 6 / 87. BD*( 1) N 1 - F 3 173.29 0.59 0.288 5. BD ( 1) N 1 - F 6 / 88. BD*( 1) N 1 - F 4 173.29 0.59 0.288 5. BD ( 1) N 1 - F 6 / 89. BD*( 1) N 1 - F 5 272.28 0.96 0.461 5. BD ( 1) N 1 - F 6 / 90. BD*( 1) N 1 - F 6 113.63 0.96 0.298 6. CR ( 1) N 1 / 89. BD*( 1) N 1 - F 5 1.68 15.24 0.154 6. CR ( 1) N 1 / 90. BD*( 1) N 1 - F 6 1.68 15.24 0.154 7. CR ( 1) F 2 / 27. RY*( 1) N 1 3.19 25.38 0.256 8. CR ( 1) F 3 / 27. RY*( 1) N 1 0.80 25.38 0.128 8. CR ( 1) F 3 / 28. RY*( 2) N 1 2.39 25.38 0.221 9. CR ( 1) F 4 / 27. RY*( 1) N 1 0.80 25.38 0.128 9. CR ( 1) F 4 / 28. RY*( 2) N 1 2.39 25.38 0.221 10. CR ( 1) F 5 / 29. RY*( 3) N 1 1.45 25.44 0.172 10. CR ( 1) F 5 / 90. BD*( 1) N 1 - F 6 2.00 24.98 0.215 11. CR ( 1) F 6 / 29. RY*( 3) N 1 1.45 25.44 0.172 11. CR ( 1) F 6 / 89. BD*( 1) N 1 - F 5 2.00 24.98 0.215 12. LP ( 1) F 2 / 27. RY*( 1) N 1 11.30 2.11 0.138 12. LP ( 1) F 2 / 32. RY*( 6) N 1 1.12 2.88 0.051 12. LP ( 1) F 2 / 87. BD*( 1) N 1 - F 3 1.67 1.42 0.046 12. LP ( 1) F 2 / 88. BD*( 1) N 1 - F 4 1.67 1.42 0.046 12. LP ( 1) F 2 / 89. BD*( 1) N 1 - F 5 0.88 1.78 0.038 12. LP ( 1) F 2 / 90. BD*( 1) N 1 - F 6 0.88 1.78 0.038 13. LP ( 2) F 2 / 29. RY*( 3) N 1 0.51 1.46 0.025 13. LP ( 2) F 2 / 30. RY*( 4) N 1 1.58 2.35 0.055 13. LP ( 2) F 2 / 89. BD*( 1) N 1 - F 5 2.23 0.99 0.045 13. LP ( 2) F 2 / 90. BD*( 1) N 1 - F 6 2.23 0.99 0.045 14. LP ( 3) F 2 / 28. RY*( 2) N 1 2.48 1.32 0.052 14. LP ( 3) F 2 / 33. RY*( 7) N 1 0.73 2.73 0.041 14. LP ( 3) F 2 / 87. BD*( 1) N 1 - F 3 7.82 0.63 0.064 14. LP ( 3) F 2 / 88. BD*( 1) N 1 - F 4 7.82 0.63 0.064 15. LP ( 1) F 3 / 27. RY*( 1) N 1 2.82 2.11 0.069 15. LP ( 1) F 3 / 28. RY*( 2) N 1 8.47 2.11 0.120 15. LP ( 1) F 3 / 32. RY*( 6) N 1 1.12 2.88 0.051 15. LP ( 1) F 3 / 86. BD*( 1) N 1 - F 2 1.67 1.42 0.046 15. LP ( 1) F 3 / 88. BD*( 1) N 1 - F 4 1.67 1.42 0.046 15. LP ( 1) F 3 / 89. BD*( 1) N 1 - F 5 0.88 1.78 0.038 15. LP ( 1) F 3 / 90. BD*( 1) N 1 - F 6 0.88 1.78 0.038 16. LP ( 2) F 3 / 29. RY*( 3) N 1 0.51 1.46 0.025 16. LP ( 2) F 3 / 31. RY*( 5) N 1 1.19 2.35 0.047 16. LP ( 2) F 3 / 89. BD*( 1) N 1 - F 5 2.23 0.99 0.045 16. LP ( 2) F 3 / 90. BD*( 1) N 1 - F 6 2.23 0.99 0.045 17. LP ( 3) F 3 / 27. RY*( 1) N 1 1.86 1.32 0.045 17. LP ( 3) F 3 / 28. RY*( 2) N 1 0.62 1.32 0.026 17. LP ( 3) F 3 / 34. RY*( 8) N 1 0.55 2.73 0.035 17. LP ( 3) F 3 / 86. BD*( 1) N 1 - F 2 7.82 0.63 0.064 17. LP ( 3) F 3 / 88. BD*( 1) N 1 - F 4 7.82 0.63 0.064 18. LP ( 1) F 4 / 27. RY*( 1) N 1 2.82 2.11 0.069 18. LP ( 1) F 4 / 28. RY*( 2) N 1 8.47 2.11 0.120 18. LP ( 1) F 4 / 32. RY*( 6) N 1 1.12 2.88 0.051 18. LP ( 1) F 4 / 86. BD*( 1) N 1 - F 2 1.67 1.42 0.046 18. LP ( 1) F 4 / 87. BD*( 1) N 1 - F 3 1.67 1.42 0.046 18. LP ( 1) F 4 / 89. BD*( 1) N 1 - F 5 0.88 1.78 0.038 18. LP ( 1) F 4 / 90. BD*( 1) N 1 - F 6 0.88 1.78 0.038 19. LP ( 2) F 4 / 29. RY*( 3) N 1 0.51 1.46 0.025 19. LP ( 2) F 4 / 31. RY*( 5) N 1 1.19 2.35 0.047 19. LP ( 2) F 4 / 89. BD*( 1) N 1 - F 5 2.23 0.99 0.045 19. LP ( 2) F 4 / 90. BD*( 1) N 1 - F 6 2.23 0.99 0.045 20. LP ( 3) F 4 / 27. RY*( 1) N 1 1.86 1.32 0.045 20. LP ( 3) F 4 / 28. RY*( 2) N 1 0.62 1.32 0.026 20. LP ( 3) F 4 / 34. RY*( 8) N 1 0.55 2.73 0.035 20. LP ( 3) F 4 / 86. BD*( 1) N 1 - F 2 7.82 0.63 0.064 20. LP ( 3) F 4 / 87. BD*( 1) N 1 - F 3 7.82 0.63 0.064 21. LP ( 1) F 5 / 29. RY*( 3) N 1 8.49 2.22 0.123 21. LP ( 1) F 5 / 32. RY*( 6) N 1 0.52 2.85 0.035 21. LP ( 1) F 5 / 90. BD*( 1) N 1 - F 6 4.95 1.75 0.089 22. LP ( 2) F 5 / 27. RY*( 1) N 1 1.30 1.23 0.036 22. LP ( 2) F 5 / 30. RY*( 4) N 1 0.70 2.27 0.036 22. LP ( 2) F 5 / 86. BD*( 1) N 1 - F 2 2.22 0.54 0.033 22. LP ( 2) F 5 / 87. BD*( 1) N 1 - F 3 0.56 0.54 0.016 22. LP ( 2) F 5 / 88. BD*( 1) N 1 - F 4 0.56 0.54 0.016 23. LP ( 3) F 5 / 28. RY*( 2) N 1 1.30 1.23 0.036 23. LP ( 3) F 5 / 31. RY*( 5) N 1 0.70 2.27 0.036 23. LP ( 3) F 5 / 87. BD*( 1) N 1 - F 3 1.67 0.54 0.028 23. LP ( 3) F 5 / 88. BD*( 1) N 1 - F 4 1.67 0.54 0.028 24. LP ( 1) F 6 / 29. RY*( 3) N 1 8.49 2.22 0.123 24. LP ( 1) F 6 / 32. RY*( 6) N 1 0.52 2.85 0.035 24. LP ( 1) F 6 / 89. BD*( 1) N 1 - F 5 4.95 1.75 0.089 25. LP ( 2) F 6 / 27. RY*( 1) N 1 1.30 1.23 0.036 25. LP ( 2) F 6 / 30. RY*( 4) N 1 0.70 2.27 0.036 25. LP ( 2) F 6 / 86. BD*( 1) N 1 - F 2 2.22 0.54 0.033 25. LP ( 2) F 6 / 87. BD*( 1) N 1 - F 3 0.56 0.54 0.016 25. LP ( 2) F 6 / 88. BD*( 1) N 1 - F 4 0.56 0.54 0.016 26. LP ( 3) F 6 / 28. RY*( 2) N 1 1.30 1.23 0.036 26. LP ( 3) F 6 / 31. RY*( 5) N 1 0.70 2.27 0.036 26. LP ( 3) F 6 / 87. BD*( 1) N 1 - F 3 1.67 0.54 0.028 26. LP ( 3) F 6 / 88. BD*( 1) N 1 - F 4 1.67 0.54 0.028 86. BD*( 1) N 1 - F 2 / 32. RY*( 6) N 1 0.81 1.46 0.097 86. BD*( 1) N 1 - F 2 / 34. RY*( 8) N 1 1.01 2.10 0.130 86. BD*( 1) N 1 - F 2 / 36. RY*( 1) F 2 1.01 1.97 0.126 86. BD*( 1) N 1 - F 2 / 42. RY*( 7) F 2 0.59 1.85 0.094 86. BD*( 1) N 1 - F 2 / 43. RY*( 8) F 2 0.83 3.21 0.147 86. BD*( 1) N 1 - F 2 / 89. BD*( 1) N 1 - F 5 113.70 0.36 0.372 86. BD*( 1) N 1 - F 2 / 90. BD*( 1) N 1 - F 6 113.70 0.36 0.372 87. BD*( 1) N 1 - F 3 / 32. RY*( 6) N 1 0.81 1.46 0.097 87. BD*( 1) N 1 - F 3 / 33. RY*( 7) N 1 0.76 2.10 0.113 87. BD*( 1) N 1 - F 3 / 46. RY*( 1) F 3 1.01 1.97 0.126 87. BD*( 1) N 1 - F 3 / 52. RY*( 7) F 3 0.59 1.85 0.094 87. BD*( 1) N 1 - F 3 / 53. RY*( 8) F 3 0.83 3.21 0.147 87. BD*( 1) N 1 - F 3 / 89. BD*( 1) N 1 - F 5 113.70 0.36 0.372 87. BD*( 1) N 1 - F 3 / 90. BD*( 1) N 1 - F 6 113.70 0.36 0.372 88. BD*( 1) N 1 - F 4 / 32. RY*( 6) N 1 0.81 1.46 0.097 88. BD*( 1) N 1 - F 4 / 33. RY*( 7) N 1 0.76 2.10 0.113 88. BD*( 1) N 1 - F 4 / 56. RY*( 1) F 4 1.01 1.97 0.126 88. BD*( 1) N 1 - F 4 / 62. RY*( 7) F 4 0.59 1.85 0.094 88. BD*( 1) N 1 - F 4 / 63. RY*( 8) F 4 0.83 3.21 0.147 88. BD*( 1) N 1 - F 4 / 89. BD*( 1) N 1 - F 5 113.70 0.36 0.372 88. BD*( 1) N 1 - F 4 / 90. BD*( 1) N 1 - F 6 113.70 0.36 0.372 89. BD*( 1) N 1 - F 5 / 32. RY*( 6) N 1 9.40 1.10 0.241 89. BD*( 1) N 1 - F 5 / 35. RY*( 9) N 1 1.88 3.50 0.194 89. BD*( 1) N 1 - F 5 / 36. RY*( 1) F 2 1.24 1.61 0.106 89. BD*( 1) N 1 - F 5 / 42. RY*( 7) F 2 1.02 1.49 0.093 89. BD*( 1) N 1 - F 5 / 43. RY*( 8) F 2 1.14 2.85 0.136 89. BD*( 1) N 1 - F 5 / 46. RY*( 1) F 3 1.24 1.61 0.106 89. BD*( 1) N 1 - F 5 / 52. RY*( 7) F 3 1.02 1.49 0.093 89. BD*( 1) N 1 - F 5 / 53. RY*( 8) F 3 1.14 2.85 0.136 89. BD*( 1) N 1 - F 5 / 56. RY*( 1) F 4 1.24 1.61 0.106 89. BD*( 1) N 1 - F 5 / 62. RY*( 7) F 4 1.02 1.49 0.093 89. BD*( 1) N 1 - F 5 / 63. RY*( 8) F 4 1.14 2.85 0.136 89. BD*( 1) N 1 - F 5 / 69. RY*( 4) F 5 1.46 1.78 0.122 89. BD*( 1) N 1 - F 5 / 75. RY*( 10) F 5 4.41 2.23 0.237 89. BD*( 1) N 1 - F 5 / 76. RY*( 1) F 6 1.87 1.37 0.120 89. BD*( 1) N 1 - F 5 / 79. RY*( 4) F 6 1.86 1.78 0.137 89. BD*( 1) N 1 - F 5 / 85. RY*( 10) F 6 2.81 2.23 0.189 90. BD*( 1) N 1 - F 6 / 32. RY*( 6) N 1 9.40 1.10 0.241 90. BD*( 1) N 1 - F 6 / 35. RY*( 9) N 1 1.88 3.50 0.194 90. BD*( 1) N 1 - F 6 / 36. RY*( 1) F 2 1.24 1.61 0.106 90. BD*( 1) N 1 - F 6 / 42. RY*( 7) F 2 1.02 1.49 0.093 90. BD*( 1) N 1 - F 6 / 43. RY*( 8) F 2 1.14 2.85 0.136 90. BD*( 1) N 1 - F 6 / 46. RY*( 1) F 3 1.24 1.61 0.106 90. BD*( 1) N 1 - F 6 / 52. RY*( 7) F 3 1.02 1.49 0.093 90. BD*( 1) N 1 - F 6 / 53. RY*( 8) F 3 1.14 2.85 0.136 90. BD*( 1) N 1 - F 6 / 56. RY*( 1) F 4 1.24 1.61 0.106 90. BD*( 1) N 1 - F 6 / 62. RY*( 7) F 4 1.02 1.49 0.093 90. BD*( 1) N 1 - F 6 / 63. RY*( 8) F 4 1.14 2.85 0.136 90. BD*( 1) N 1 - F 6 / 66. RY*( 1) F 5 1.87 1.37 0.120 90. BD*( 1) N 1 - F 6 / 69. RY*( 4) F 5 1.86 1.78 0.137 90. BD*( 1) N 1 - F 6 / 75. RY*( 10) F 5 2.81 2.23 0.189 90. BD*( 1) N 1 - F 6 / 79. RY*( 4) F 6 1.46 1.78 0.122 90. BD*( 1) N 1 - F 6 / 85. RY*( 10) F 6 4.41 2.23 0.237 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5N) 1. BD ( 1) N 1 - F 2 1.89625 -0.84976 89(g),90(g),87(g),88(g) 86(g),32(g),75(v),85(v) 66(v),76(v),69(v),79(v) 35(g),27(g),36(g),43(g) 52(v),62(v),53(v),63(v) 42(g) 2. BD ( 1) N 1 - F 3 1.89625 -0.84976 89(g),90(g),86(g),88(g) 87(g),32(g),75(v),85(v) 66(v),76(v),69(v),79(v) 35(g),46(g),53(g),42(v) 62(v),43(v),63(v),52(g) 28(g) 3. BD ( 1) N 1 - F 4 1.89625 -0.84976 89(g),90(g),86(g),87(g) 88(g),32(g),75(v),85(v) 66(v),76(v),69(v),79(v) 35(g),56(g),63(g),42(v) 52(v),43(v),53(v),62(g) 28(g) 4. BD ( 1) N 1 - F 5 1.77066 -0.44982 90(g),86(g),87(g),88(g) 89(g),32(g),85(v),75(g) 43(v),53(v),63(v),36(v) 46(v),56(v),66(g),52(v) 62(v),42(v),69(g),35(g) 79(v),76(v),39(v),49(v) 59(v),29(g) 5. BD ( 1) N 1 - F 6 1.77066 -0.44982 89(g),86(g),87(g),88(g) 90(g),32(g),75(v),85(g) 43(v),53(v),63(v),36(v) 46(v),56(v),76(g),52(v) 62(v),42(v),79(g),35(g) 69(v),66(v),39(v),49(v) 59(v),29(g) 6. CR ( 1) N 1 1.99996 -14.73760 89(g),90(g),86(g),87(g) 88(g) 7. CR ( 1) F 2 1.99994 -24.55038 27(v),87(v),88(v) 8. CR ( 1) F 3 1.99994 -24.55038 28(v),27(v),86(v),88(v) 9. CR ( 1) F 4 1.99994 -24.55038 28(v),27(v),86(v),87(v) 10. CR ( 1) F 5 1.99998 -24.46837 90(v),29(v) 11. CR ( 1) F 6 1.99998 -24.46837 89(v),29(v) 12. LP ( 1) F 2 1.98511 -1.27671 27(v),87(v),88(v),32(v) 89(v),90(v) 13. LP ( 2) F 2 1.97097 -0.48226 89(v),90(v),30(v),29(v) 14. LP ( 3) F 2 1.92162 -0.48368 87(v),88(v),28(v),33(v) 15. LP ( 1) F 3 1.98511 -1.27671 28(v),27(v),86(v),88(v) 32(v),89(v),90(v) 16. LP ( 2) F 3 1.97097 -0.48226 89(v),90(v),31(v),29(v) 17. LP ( 3) F 3 1.92162 -0.48368 86(v),88(v),27(v),28(v) 34(v) 18. LP ( 1) F 4 1.98511 -1.27671 28(v),27(v),86(v),87(v) 32(v),89(v),90(v) 19. LP ( 2) F 4 1.97097 -0.48226 89(v),90(v),31(v),29(v) 20. LP ( 3) F 4 1.92162 -0.48368 86(v),87(v),27(v),28(v) 34(v) 21. LP ( 1) F 5 1.99080 -1.24563 29(v),90(v),32(v) 22. LP ( 2) F 5 1.97910 -0.40214 86(v),27(v),30(v),87(v) 88(v) 23. LP ( 3) F 5 1.97910 -0.40214 87(v),88(v),28(v),31(v) 24. LP ( 1) F 6 1.99080 -1.24563 29(v),89(v),32(v) 25. LP ( 2) F 6 1.97910 -0.40214 86(v),27(v),30(v),87(v) 88(v) 26. LP ( 3) F 6 1.97910 -0.40214 87(v),88(v),28(v),31(v) 27. RY*( 1) N 1 0.02226 0.83135 28. RY*( 2) N 1 0.02226 0.83135 29. RY*( 3) N 1 0.01233 0.97504 30. RY*( 4) N 1 0.00313 1.86462 31. RY*( 5) N 1 0.00313 1.86462 32. RY*( 6) N 1 0.00254 1.60214 33. RY*( 7) N 1 0.00216 2.24614 34. RY*( 8) N 1 0.00216 2.24614 35. RY*( 9) N 1 0.00000 4.00221 36. RY*( 1) F 2 0.00260 2.11652 37. RY*( 2) F 2 0.00072 1.28524 38. RY*( 3) F 2 0.00032 2.08604 39. RY*( 4) F 2 0.00021 2.04610 40. RY*( 5) F 2 0.00010 1.68400 41. RY*( 6) F 2 0.00009 1.77787 42. RY*( 7) F 2 0.00006 1.99644 43. RY*( 8) F 2 0.00002 3.35620 44. RY*( 9) F 2 0.00002 1.94829 45. RY*( 10) F 2 0.00000 1.89477 46. RY*( 1) F 3 0.00260 2.11652 47. RY*( 2) F 3 0.00072 1.28524 48. RY*( 3) F 3 0.00032 2.08605 49. RY*( 4) F 3 0.00021 2.04610 50. RY*( 5) F 3 0.00010 1.68399 51. RY*( 6) F 3 0.00009 1.77787 52. RY*( 7) F 3 0.00006 1.99641 53. RY*( 8) F 3 0.00002 3.35607 54. RY*( 9) F 3 0.00002 1.94836 55. RY*( 10) F 3 0.00000 1.89484 56. RY*( 1) F 4 0.00260 2.11652 57. RY*( 2) F 4 0.00072 1.28524 58. RY*( 3) F 4 0.00032 2.08605 59. RY*( 4) F 4 0.00021 2.04610 60. RY*( 5) F 4 0.00010 1.68399 61. RY*( 6) F 4 0.00009 1.77787 62. RY*( 7) F 4 0.00006 1.99641 63. RY*( 8) F 4 0.00002 3.35607 64. RY*( 9) F 4 0.00002 1.94836 65. RY*( 10) F 4 0.00000 1.89484 66. RY*( 1) F 5 0.00233 1.87566 67. RY*( 2) F 5 0.00029 1.57103 68. RY*( 3) F 5 0.00029 1.57104 69. RY*( 4) F 5 0.00016 2.28381 70. RY*( 5) F 5 0.00015 1.73673 71. RY*( 6) F 5 0.00015 1.73671 72. RY*( 7) F 5 0.00001 2.66933 73. RY*( 8) F 5 0.00001 1.91467 74. RY*( 9) F 5 0.00001 1.91467 75. RY*( 10) F 5 0.00001 2.73538 76. RY*( 1) F 6 0.00233 1.87566 77. RY*( 2) F 6 0.00029 1.57103 78. RY*( 3) F 6 0.00029 1.57104 79. RY*( 4) F 6 0.00016 2.28381 80. RY*( 5) F 6 0.00015 1.73673 81. RY*( 6) F 6 0.00015 1.73671 82. RY*( 7) F 6 0.00001 2.66933 83. RY*( 8) F 6 0.00001 1.91467 84. RY*( 9) F 6 0.00001 1.91467 85. RY*( 10) F 6 0.00001 2.73538 86. BD*( 1) N 1 - F 2 0.19679 0.14269 88(g),87(g),89(g),90(g) 34(g),36(g),43(g),32(g) 42(g) 87. BD*( 1) N 1 - F 3 0.19678 0.14269 88(g),86(g),89(g),90(g) 46(g),53(g),32(g),33(g) 52(g) 88. BD*( 1) N 1 - F 4 0.19678 0.14269 87(g),86(g),89(g),90(g) 56(g),63(g),32(g),33(g) 62(g) 89. BD*( 1) N 1 - F 5 0.27971 0.50681 90(g),87(g),88(g),86(g) 32(g),75(g),85(v),35(g) 79(v),76(v),69(g),36(v) 46(v),56(v),43(v),53(v) 63(v),52(v),62(v),42(v) 90. BD*( 1) N 1 - F 6 0.27971 0.50681 89(g),87(g),88(g),86(g) 32(g),85(g),75(v),35(g) 69(v),66(v),79(g),36(v) 46(v),56(v),43(v),53(v) 63(v),52(v),62(v),42(v) ------------------------------- Total Lewis 50.76093 ( 97.6172%) Valence non-Lewis 1.14978 ( 2.2111%) Rydberg non-Lewis 0.08929 ( 0.1717%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 7 8 9 11 10 6 12 18 15 21 Sorting of NBOs: 24 1 3 2 14 17 20 13 16 19 Sorting of NBOs: 5 4 22 25 23 26 86 88 87 90 Sorting of NBOs: 89 27 28 29 47 57 37 67 77 78 Sorting of NBOs: 68 32 60 50 40 71 81 80 70 41 Sorting of NBOs: 51 61 31 30 76 66 45 65 55 84 Sorting of NBOs: 74 73 83 44 54 64 52 62 42 39 Sorting of NBOs: 49 59 38 58 48 46 56 36 33 34 Sorting of NBOs: 79 69 72 82 85 75 53 63 43 35 Reordering of NBOs for storage: 7 8 9 11 10 6 12 18 15 21 Reordering of NBOs for storage: 24 1 3 2 14 17 20 13 16 19 Reordering of NBOs for storage: 5 4 22 25 23 26 86 88 87 90 Reordering of NBOs for storage: 89 27 28 29 47 57 37 67 77 78 Reordering of NBOs for storage: 68 32 60 50 40 71 81 80 70 41 Reordering of NBOs for storage: 51 61 31 30 76 66 45 65 55 84 Reordering of NBOs for storage: 74 73 83 44 54 64 52 62 42 39 Reordering of NBOs for storage: 49 59 38 58 48 46 56 36 33 34 Reordering of NBOs for storage: 79 69 72 82 85 75 53 63 43 35 Labels of output orbitals: CR CR CR CR CR CR LP LP LP LP LP BD BD BD LP LP LP LP LP LP Labels of output orbitals: BD BD LP LP LP LP BD* BD* BD* BD* BD* 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* RY* GSVD: LWork= -884 too small for GESVD, short by 3770 words or 3770 for optimal perf. GSVD: LWork= -4608 too small for GESVD, short by 21440 words or 21440 for optimal perf. Leave Link 607 at Wed Oct 7 11:33:37 2020, MaxMem= 7068979123 cpu: 36.9 elap: 4.6 (Enter /opt/cms/q-ch/gaussian/A03/g16/l9999.exe) 1\1\GINC-NODE-AMG09\SP\RB3LYP\6-31G(d)\F5N1\A.ZHUGAYEVYCH\07-Oct-2020\ 0\\#P B3LYP 6-31G* int(ultrafine) gfprint nosymm pop(NBO,SaveNBOs) Den sity\\\0,1\N,0,0.,0.,0.\F,0,1.39798669,0.,0.\F,0,-0.69899334,1.2106919 8,0.\F,0,-0.69899334,-1.21069198,0.\F,0,0.,0.,1.563479\F,0,0.,0.,-1.56 3479\\Version=ES64L-G16RevA.03\HF=-553.5179074\RMSD=7.504e-09\Dipole=0 .0000014,0.,0.\Quadrupole=1.1800612,1.1800551,-2.3601163,0.,0.,0.\PG=D 03H [O(N1),C3(F1.F1),3C2(F1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 7 11:33:40 2020.