Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485860/Gau-16937.inp" -scrdir="/scratch/webmo-13362/485860/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16938. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- N2F4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 F 2 B2 1 A1 F 2 B3 1 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.52303 B2 1.38568 B3 1.38568 B4 1.38568 B5 1.38568 A1 99.58331 A2 99.58331 A3 99.58331 A4 99.58331 D1 104.94092 D2 75.05908 D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.523028 3 9 0 1.366343 0.000000 1.753719 4 9 0 -0.352275 1.320150 1.753719 5 9 0 0.352275 -1.320150 -0.230690 6 9 0 -1.366343 0.000000 -0.230690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.523028 0.000000 3 F 2.223156 1.385681 0.000000 4 F 2.223156 1.385681 2.167128 0.000000 5 F 1.385681 2.223156 2.590176 3.377196 0.000000 6 F 1.385681 2.223156 3.377196 2.590176 2.167128 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2H[SGH(N2),X(F4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.326515 0.687962 0.000000 2 7 0 0.326515 -0.687962 0.000000 3 9 0 -0.326515 -1.253252 1.083564 4 9 0 -0.326515 -1.253252 -1.083564 5 9 0 0.326515 1.253252 1.083564 6 9 0 0.326515 1.253252 -1.083564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950221 3.5168701 2.2292161 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2833670827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.16D-03 NBF= 26 19 19 26 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 19 26 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=10498613. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -508.551080909 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) (AG) Virtual (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AU) (BG) (BG) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.77063 -24.77063 -24.77063 -24.77063 -14.58220 Alpha occ. eigenvalues -- -14.58210 -1.34796 -1.30845 -1.24483 -1.22972 Alpha occ. eigenvalues -- -0.92777 -0.76957 -0.62866 -0.62825 -0.58622 Alpha occ. eigenvalues -- -0.57881 -0.52335 -0.48157 -0.46681 -0.45784 Alpha occ. eigenvalues -- -0.44128 -0.43781 -0.42785 -0.38539 -0.32523 Alpha virt. eigenvalues -- -0.01570 -0.01178 0.03196 0.04464 0.05486 Alpha virt. eigenvalues -- 0.55774 0.58511 0.59276 0.61230 0.61978 Alpha virt. eigenvalues -- 0.66766 0.80304 0.95915 0.96853 1.01278 Alpha virt. eigenvalues -- 1.01867 1.08737 1.12773 1.13875 1.17142 Alpha virt. eigenvalues -- 1.26294 1.26639 1.31024 1.31846 1.32295 Alpha virt. eigenvalues -- 1.33941 1.37427 1.38229 1.49959 1.51139 Alpha virt. eigenvalues -- 1.61701 1.64287 1.70468 1.76955 1.79885 Alpha virt. eigenvalues -- 1.80989 1.81973 1.82080 1.83763 1.90441 Alpha virt. eigenvalues -- 1.91813 1.93233 2.00541 2.07230 2.07308 Alpha virt. eigenvalues -- 2.07325 2.13966 2.15696 2.21320 2.30834 Alpha virt. eigenvalues -- 2.50136 2.53500 2.59471 2.64753 2.71344 Alpha virt. eigenvalues -- 2.98975 3.02773 3.04663 3.06679 3.51069 Alpha virt. eigenvalues -- 3.83251 3.90813 4.32340 4.40498 4.82765 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BG)--O (AU)--O (AG)--O Eigenvalues -- -24.77063 -24.77063 -24.77063 -24.77063 -14.58220 1 1 N 1S 0.00010 -0.00005 0.00000 0.00000 0.70214 2 2S 0.00042 -0.00009 0.00000 0.00000 0.02399 3 2PX -0.00023 0.00021 0.00000 0.00000 0.00163 4 2PY -0.00021 0.00030 0.00000 0.00000 0.00010 5 2PZ 0.00000 0.00000 -0.00033 0.00037 0.00000 6 3S -0.00215 0.00066 0.00000 0.00000 0.00188 7 3PX -0.00089 0.00082 0.00000 0.00000 -0.00072 8 3PY 0.00068 0.00046 0.00000 0.00000 -0.00018 9 3PZ 0.00000 0.00000 -0.00020 -0.00001 0.00000 10 4XX 0.00002 0.00012 0.00000 0.00000 -0.00545 11 4YY -0.00016 -0.00012 0.00000 0.00000 -0.00542 12 4ZZ -0.00025 0.00034 0.00000 0.00000 -0.00535 13 4XY -0.00017 0.00018 0.00000 0.00000 0.00002 14 4XZ 0.00000 0.00000 -0.00026 0.00029 0.00000 15 4YZ 0.00000 0.00000 -0.00012 0.00027 0.00000 16 2 N 1S -0.00010 -0.00005 0.00000 0.00000 0.70214 17 2S -0.00042 -0.00009 0.00000 0.00000 0.02399 18 2PX -0.00023 -0.00021 0.00000 0.00000 -0.00163 19 2PY -0.00021 -0.00030 0.00000 0.00000 -0.00010 20 2PZ 0.00000 0.00000 0.00033 0.00037 0.00000 21 3S 0.00215 0.00066 0.00000 0.00000 0.00188 22 3PX -0.00089 -0.00082 0.00000 0.00000 0.00072 23 3PY 0.00068 -0.00046 0.00000 0.00000 0.00018 24 3PZ 0.00000 0.00000 0.00020 -0.00001 0.00000 25 4XX -0.00002 0.00012 0.00000 0.00000 -0.00545 26 4YY 0.00016 -0.00012 0.00000 0.00000 -0.00542 27 4ZZ 0.00025 0.00034 0.00000 0.00000 -0.00535 28 4XY 0.00017 0.00018 0.00000 0.00000 0.00002 29 4XZ 0.00000 0.00000 -0.00026 -0.00029 0.00000 30 4YZ 0.00000 0.00000 -0.00012 -0.00027 0.00000 31 3 F 1S 0.49656 0.49660 0.49651 0.49654 0.00001 32 2S 0.01015 0.01036 0.00982 0.00999 0.00025 33 2PX 0.00016 0.00018 0.00017 0.00018 0.00007 34 2PY 0.00014 0.00018 0.00014 0.00018 0.00007 35 2PZ -0.00032 -0.00033 -0.00028 -0.00028 -0.00011 36 3S 0.00622 0.00564 0.00732 0.00691 -0.00040 37 3PX -0.00014 -0.00022 -0.00015 -0.00016 -0.00007 38 3PY -0.00020 -0.00023 -0.00005 -0.00018 -0.00013 39 3PZ 0.00057 0.00059 0.00010 0.00012 0.00005 40 4XX -0.00383 -0.00362 -0.00405 -0.00389 0.00012 41 4YY -0.00378 -0.00367 -0.00400 -0.00391 0.00009 42 4ZZ -0.00405 -0.00386 -0.00403 -0.00392 0.00002 43 4XY -0.00006 -0.00007 -0.00003 -0.00006 -0.00003 44 4XZ 0.00008 0.00010 0.00008 0.00011 0.00008 45 4YZ 0.00012 0.00010 0.00008 0.00009 0.00012 46 4 F 1S 0.49656 0.49660 -0.49651 -0.49654 0.00001 47 2S 0.01015 0.01036 -0.00982 -0.00999 0.00025 48 2PX 0.00016 0.00018 -0.00017 -0.00018 0.00007 49 2PY 0.00014 0.00018 -0.00014 -0.00018 0.00007 50 2PZ 0.00032 0.00033 -0.00028 -0.00028 0.00011 51 3S 0.00622 0.00564 -0.00732 -0.00691 -0.00040 52 3PX -0.00014 -0.00022 0.00015 0.00016 -0.00007 53 3PY -0.00020 -0.00023 0.00005 0.00018 -0.00013 54 3PZ -0.00057 -0.00059 0.00010 0.00012 -0.00005 55 4XX -0.00383 -0.00362 0.00405 0.00389 0.00012 56 4YY -0.00378 -0.00367 0.00400 0.00391 0.00009 57 4ZZ -0.00405 -0.00386 0.00403 0.00392 0.00002 58 4XY -0.00006 -0.00007 0.00003 0.00006 -0.00003 59 4XZ -0.00008 -0.00010 0.00008 0.00011 -0.00008 60 4YZ -0.00012 -0.00010 0.00008 0.00009 -0.00012 61 5 F 1S -0.49656 0.49660 -0.49651 0.49654 0.00001 62 2S -0.01015 0.01036 -0.00982 0.00999 0.00025 63 2PX 0.00016 -0.00018 0.00017 -0.00018 -0.00007 64 2PY 0.00014 -0.00018 0.00014 -0.00018 -0.00007 65 2PZ 0.00032 -0.00033 0.00028 -0.00028 -0.00011 66 3S -0.00622 0.00564 -0.00732 0.00691 -0.00040 67 3PX -0.00014 0.00022 -0.00015 0.00016 0.00007 68 3PY -0.00020 0.00023 -0.00005 0.00018 0.00013 69 3PZ -0.00057 0.00059 -0.00010 0.00012 0.00005 70 4XX 0.00383 -0.00362 0.00405 -0.00389 0.00012 71 4YY 0.00378 -0.00367 0.00400 -0.00391 0.00009 72 4ZZ 0.00405 -0.00386 0.00403 -0.00392 0.00002 73 4XY 0.00006 -0.00007 0.00003 -0.00006 -0.00003 74 4XZ 0.00008 -0.00010 0.00008 -0.00011 -0.00008 75 4YZ 0.00012 -0.00010 0.00008 -0.00009 -0.00012 76 6 F 1S -0.49656 0.49660 0.49651 -0.49654 0.00001 77 2S -0.01015 0.01036 0.00982 -0.00999 0.00025 78 2PX 0.00016 -0.00018 -0.00017 0.00018 -0.00007 79 2PY 0.00014 -0.00018 -0.00014 0.00018 -0.00007 80 2PZ -0.00032 0.00033 0.00028 -0.00028 0.00011 81 3S -0.00622 0.00564 0.00732 -0.00691 -0.00040 82 3PX -0.00014 0.00022 0.00015 -0.00016 0.00007 83 3PY -0.00020 0.00023 0.00005 -0.00018 0.00013 84 3PZ 0.00057 -0.00059 -0.00010 0.00012 -0.00005 85 4XX 0.00383 -0.00362 -0.00405 0.00389 0.00012 86 4YY 0.00378 -0.00367 -0.00400 0.00391 0.00009 87 4ZZ 0.00405 -0.00386 -0.00403 0.00392 0.00002 88 4XY 0.00006 -0.00007 -0.00003 0.00006 -0.00003 89 4XZ -0.00008 0.00010 0.00008 -0.00011 0.00008 90 4YZ -0.00012 0.00010 0.00008 -0.00009 0.00012 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AU)--O (BG)--O Eigenvalues -- -14.58210 -1.34796 -1.30845 -1.24483 -1.22972 1 1 N 1S 0.70223 -0.07855 0.05729 0.00000 0.00000 2 2S 0.02421 0.17356 -0.13120 0.00000 0.00000 3 2PX 0.00150 0.06923 -0.05883 0.00000 0.00000 4 2PY 0.00034 0.00582 -0.06004 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.10063 -0.08854 6 3S -0.00010 0.07820 -0.03922 0.00000 0.00000 7 3PX -0.00133 0.00626 0.00154 0.00000 0.00000 8 3PY 0.00045 -0.00872 -0.00956 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01505 -0.01139 10 4XX -0.00535 0.00036 -0.00157 0.00000 0.00000 11 4YY -0.00548 0.00411 0.00855 0.00000 0.00000 12 4ZZ -0.00528 0.00470 -0.00707 0.00000 0.00000 13 4XY 0.00007 0.00124 -0.00855 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01556 -0.01500 15 4YZ 0.00000 0.00000 0.00000 0.00705 -0.01174 16 2 N 1S -0.70223 -0.07855 -0.05729 0.00000 0.00000 17 2S -0.02421 0.17356 0.13120 0.00000 0.00000 18 2PX 0.00150 -0.06923 -0.05883 0.00000 0.00000 19 2PY 0.00034 -0.00582 -0.06004 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.10063 0.08854 21 3S 0.00010 0.07820 0.03922 0.00000 0.00000 22 3PX -0.00133 -0.00626 0.00154 0.00000 0.00000 23 3PY 0.00045 0.00872 -0.00956 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0.00000 -0.00000 -0.00038 82 3PX -0.00000 -0.00000 0.00018 -0.00000 -0.00000 83 3PY 0.00000 0.00000 -0.00000 0.00008 0.00000 84 3PZ 0.00001 -0.00039 0.00000 -0.00000 -0.00402 85 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4ZZ 0.00000 -0.00001 -0.00000 0.00000 0.00001 88 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.70437 67 3PX 0.00000 0.37779 68 3PY 0.00000 0.00000 0.38997 69 3PZ 0.00000 -0.00000 0.00000 0.29824 70 4XX -0.00118 0.00000 0.00000 0.00000 0.00146 71 4YY 0.00119 0.00000 0.00000 0.00000 0.00024 72 4ZZ 0.00143 0.00000 0.00000 0.00000 0.00037 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 F 1S -0.00001 -0.00000 0.00000 0.00001 0.00000 77 2S 0.00014 -0.00000 0.00000 -0.00039 -0.00000 78 2PX 0.00000 0.00018 -0.00000 0.00000 -0.00000 79 2PY -0.00000 -0.00000 0.00008 -0.00000 0.00000 80 2PZ -0.00038 -0.00000 0.00000 -0.00402 -0.00000 81 3S 0.00390 -0.00000 0.00000 -0.00115 -0.00005 82 3PX 0.00000 0.00220 -0.00000 0.00000 0.00000 83 3PY -0.00000 -0.00000 0.00110 -0.00000 0.00000 84 3PZ -0.00115 -0.00000 0.00000 -0.02037 -0.00014 85 4XX -0.00005 0.00000 0.00000 -0.00014 0.00000 86 4YY -0.00004 -0.00000 -0.00000 -0.00013 0.00000 87 4ZZ -0.00042 -0.00000 0.00000 -0.00004 0.00000 88 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00006 -0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00006 0.00000 -0.00000 71 72 73 74 75 71 4YY 0.00150 72 4ZZ 0.00035 0.00393 73 4XY -0.00000 -0.00000 0.00051 74 4XZ 0.00000 0.00000 -0.00000 0.00119 75 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00125 76 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 78 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 79 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 80 2PZ -0.00000 0.00001 0.00000 -0.00000 0.00000 81 3S -0.00004 -0.00042 -0.00000 -0.00000 0.00000 82 3PX -0.00000 -0.00000 0.00000 0.00006 -0.00000 83 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00006 84 3PZ -0.00013 -0.00004 0.00000 -0.00000 0.00000 85 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00000 87 4ZZ 0.00000 0.00008 -0.00000 -0.00000 0.00000 88 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00001 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6 F 1S 2.08799 77 2S -0.05246 0.56611 78 2PX 0.00000 0.00000 0.84705 79 2PY 0.00000 0.00000 0.00000 0.84155 80 2PZ 0.00000 0.00000 -0.00000 0.00000 0.70279 81 3S -0.04265 0.45446 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.28178 0.00000 -0.00000 83 3PY 0.00000 0.00000 0.00000 0.28537 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 0.22752 85 4XX -0.00040 0.00249 0.00000 0.00000 0.00000 86 4YY -0.00042 0.00344 0.00000 0.00000 0.00000 87 4ZZ -0.00049 0.00624 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.70437 82 3PX 0.00000 0.37779 83 3PY 0.00000 0.00000 0.38997 84 3PZ 0.00000 -0.00000 0.00000 0.29824 85 4XX -0.00118 0.00000 0.00000 0.00000 0.00146 86 4YY 0.00119 0.00000 0.00000 0.00000 0.00024 87 4ZZ 0.00143 0.00000 0.00000 0.00000 0.00037 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 86 87 88 89 90 86 4YY 0.00150 87 4ZZ 0.00035 0.00393 88 4XY -0.00000 -0.00000 0.00051 89 4XZ 0.00000 0.00000 -0.00000 0.00119 90 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00125 Gross orbital populations: 1 1 1 N 1S 1.99301 2 2S 0.92502 3 2PX 0.90052 4 2PY 0.65359 5 2PZ 0.52891 6 3S 0.84331 7 3PX 0.35848 8 3PY 0.19003 9 3PZ 0.14831 10 4XX -0.01794 11 4YY 0.01058 12 4ZZ 0.00935 13 4XY 0.01751 14 4XZ 0.02332 15 4YZ 0.01834 16 2 N 1S 1.99301 17 2S 0.92502 18 2PX 0.90052 19 2PY 0.65359 20 2PZ 0.52891 21 3S 0.84331 22 3PX 0.35848 23 3PY 0.19003 24 3PZ 0.14831 25 4XX -0.01794 26 4YY 0.01058 27 4ZZ 0.00935 28 4XY 0.01751 29 4XZ 0.02332 30 4YZ 0.01834 31 3 F 1S 1.99356 32 2S 0.96397 33 2PX 1.14511 34 2PY 1.14216 35 2PZ 0.97659 36 3S 0.98202 37 3PX 0.66710 38 3PY 0.68808 39 3PZ 0.57783 40 4XX 0.00901 41 4YY 0.01150 42 4ZZ 0.02672 43 4XY 0.00243 44 4XZ 0.00690 45 4YZ 0.00585 46 4 F 1S 1.99356 47 2S 0.96397 48 2PX 1.14511 49 2PY 1.14216 50 2PZ 0.97659 51 3S 0.98202 52 3PX 0.66710 53 3PY 0.68808 54 3PZ 0.57783 55 4XX 0.00901 56 4YY 0.01150 57 4ZZ 0.02672 58 4XY 0.00243 59 4XZ 0.00690 60 4YZ 0.00585 61 5 F 1S 1.99356 62 2S 0.96397 63 2PX 1.14511 64 2PY 1.14216 65 2PZ 0.97659 66 3S 0.98202 67 3PX 0.66710 68 3PY 0.68808 69 3PZ 0.57783 70 4XX 0.00901 71 4YY 0.01150 72 4ZZ 0.02672 73 4XY 0.00243 74 4XZ 0.00690 75 4YZ 0.00585 76 6 F 1S 1.99356 77 2S 0.96397 78 2PX 1.14511 79 2PY 1.14216 80 2PZ 0.97659 81 3S 0.98202 82 3PX 0.66710 83 3PY 0.68808 84 3PZ 0.57783 85 4XX 0.00901 86 4YY 0.01150 87 4ZZ 0.02672 88 4XY 0.00243 89 4XZ 0.00690 90 4YZ 0.00585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.492620 -0.012491 -0.020919 -0.020919 0.082024 0.082024 2 N -0.012491 6.492620 0.082024 0.082024 -0.020919 -0.020919 3 F -0.020919 0.082024 9.160282 -0.025561 0.002257 0.000748 4 F -0.020919 0.082024 -0.025561 9.160282 0.000748 0.002257 5 F 0.082024 -0.020919 0.002257 0.000748 9.160282 -0.025561 6 F 0.082024 -0.020919 0.000748 0.002257 -0.025561 9.160282 Mulliken charges: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.397662 2 N 0.397662 3 F -0.198831 4 F -0.198831 5 F -0.198831 6 F -0.198831 Electronic spatial extent (au): = 462.6773 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= -30.2204 YY= -29.9921 ZZ= -30.0642 XY= 0.1175 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1282 YY= 0.1002 ZZ= 0.0280 XY= 0.1175 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= -38.9972 YYYY= -220.5237 ZZZZ= -144.6608 XXXY= -13.7134 XXXZ= 0.0000 YYYX= -15.4585 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -43.2999 XXZZ= -29.8354 YYZZ= -61.7916 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -4.1095 N-N= 2.712833670827D+02 E-N=-1.749774023994D+03 KE= 5.051219584385D+02 Symmetry AG KE= 1.531451316002D+02 Symmetry BG KE= 1.020044959070D+02 Symmetry AU KE= 1.009514203691D+02 Symmetry BU KE= 1.490209105622D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.770629 37.086418 2 (AG)--O -24.770628 37.088762 3 (BG)--O -24.770628 37.084550 4 (AU)--O -24.770626 37.086296 5 (AG)--O -14.582204 21.972244 6 (BU)--O -14.582098 21.975908 7 (AG)--O -1.347958 3.040494 8 (BU)--O -1.308454 3.421604 9 (AU)--O -1.244829 3.794720 10 (BG)--O -1.229724 3.954849 11 (AG)--O -0.927769 3.096880 12 (BU)--O -0.769571 3.262431 13 (AG)--O -0.628656 2.461857 14 (AU)--O -0.628246 2.845330 15 (BG)--O -0.586217 3.025169 16 (BU)--O -0.578809 2.286522 17 (AG)--O -0.523345 2.764026 18 (BU)--O -0.481567 3.213826 19 (AU)--O -0.466808 3.283802 20 (BG)--O -0.457844 3.344965 21 (AU)--O -0.441278 3.465562 22 (AG)--O -0.437806 3.326189 23 (BG)--O -0.427855 3.592715 24 (BU)--O -0.385391 3.263745 25 (AG)--O -0.325228 2.822114 26 (AU)--V -0.015700 3.629831 27 (BU)--V -0.011784 3.761461 28 (BU)--V 0.031963 3.695798 29 (AG)--V 0.044638 4.062515 30 (BG)--V 0.054857 3.551143 31 (BU)--V 0.557737 2.225268 32 (AU)--V 0.585108 2.612077 33 (AG)--V 0.592755 2.146264 34 (BU)--V 0.612303 2.659036 35 (BG)--V 0.619777 2.397694 36 (AG)--V 0.667659 2.528500 37 (AG)--V 0.803039 2.665897 38 (BU)--V 0.959146 2.925301 39 (AG)--V 0.968528 4.241422 40 (BG)--V 1.012782 3.073300 41 (AU)--V 1.018668 3.574132 42 (BU)--V 1.087373 4.174875 43 (AU)--V 1.127727 3.708696 44 (BU)--V 1.138754 3.257508 45 (AG)--V 1.171418 3.781468 46 (BU)--V 1.262945 3.721934 47 (AU)--V 1.266391 4.188324 48 (AG)--V 1.310235 3.942586 49 (AU)--V 1.318458 3.100328 50 (BG)--V 1.322954 4.160209 51 (BG)--V 1.339408 4.387324 52 (AG)--V 1.374267 2.806155 53 (BU)--V 1.382292 2.933937 54 (BG)--V 1.499592 3.474109 55 (BU)--V 1.511389 3.326058 56 (AG)--V 1.617012 3.172772 57 (BG)--V 1.642869 3.081961 58 (AG)--V 1.704680 2.900986 59 (AU)--V 1.769547 3.165547 60 (BU)--V 1.798852 2.950447 61 (BG)--V 1.809891 3.011803 62 (AU)--V 1.819732 2.876524 63 (AG)--V 1.820796 3.085381 64 (AU)--V 1.837627 3.208611 65 (BU)--V 1.904414 3.150408 66 (BG)--V 1.918132 3.237683 67 (AG)--V 1.932334 3.524291 68 (BG)--V 2.005407 4.066161 69 (BG)--V 2.072304 3.582490 70 (AG)--V 2.073079 3.895957 71 (AU)--V 2.073251 3.698461 72 (AU)--V 2.139662 4.564006 73 (BU)--V 2.156962 3.767888 74 (BU)--V 2.213203 3.951637 75 (AU)--V 2.308339 3.706644 76 (AG)--V 2.501355 3.835756 77 (BG)--V 2.535004 3.885083 78 (BU)--V 2.594712 4.090105 79 (AG)--V 2.647531 4.592557 80 (BU)--V 2.713441 4.247612 81 (BG)--V 2.989745 5.561840 82 (AG)--V 3.027733 6.266202 83 (AU)--V 3.046633 5.815498 84 (BU)--V 3.066795 6.271273 85 (AG)--V 3.510686 8.555293 86 (BU)--V 3.832514 9.488771 87 (BG)--V 3.908130 10.848487 88 (AU)--V 4.323395 11.636405 89 (AG)--V 4.404983 12.023478 90 (BU)--V 4.827652 13.012787 Total kinetic energy from orbitals= 5.051219584385D+02 ******************************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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: N2F4 Storage needed: 24744 in NPA, 32721 in NBO ( 104857372 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) 1.99976 -14.49862 2 N 1 S Val( 2S) 1.59979 -0.73142 3 N 1 S Ryd( 3S) 0.00826 1.47668 4 N 1 S Ryd( 4S) 0.00005 3.83841 5 N 1 px Val( 2p) 1.34958 -0.32074 6 N 1 px Ryd( 3p) 0.00408 0.73126 7 N 1 py Val( 2p) 0.89291 -0.29326 8 N 1 py Ryd( 3p) 0.00578 0.72146 9 N 1 pz Val( 2p) 0.68249 -0.26382 10 N 1 pz Ryd( 3p) 0.00879 0.75749 11 N 1 dxy Ryd( 3d) 0.00323 2.18134 12 N 1 dxz Ryd( 3d) 0.00339 2.30536 13 N 1 dyz Ryd( 3d) 0.00210 2.12274 14 N 1 dx2y2 Ryd( 3d) 0.00227 2.07163 15 N 1 dz2 Ryd( 3d) 0.00268 2.17722 16 N 2 S Cor( 1S) 1.99976 -14.49862 17 N 2 S Val( 2S) 1.59979 -0.73142 18 N 2 S Ryd( 3S) 0.00826 1.47668 19 N 2 S Ryd( 4S) 0.00005 3.83841 20 N 2 px Val( 2p) 1.34958 -0.32074 21 N 2 px Ryd( 3p) 0.00408 0.73126 22 N 2 py Val( 2p) 0.89291 -0.29326 23 N 2 py Ryd( 3p) 0.00578 0.72146 24 N 2 pz Val( 2p) 0.68249 -0.26382 25 N 2 pz Ryd( 3p) 0.00879 0.75749 26 N 2 dxy Ryd( 3d) 0.00323 2.18134 27 N 2 dxz Ryd( 3d) 0.00339 2.30536 28 N 2 dyz Ryd( 3d) 0.00210 2.12274 29 N 2 dx2y2 Ryd( 3d) 0.00227 2.07163 30 N 2 dz2 Ryd( 3d) 0.00268 2.17722 31 F 3 S Cor( 1S) 1.99996 -24.55519 32 F 3 S Val( 2S) 1.89168 -1.31879 33 F 3 S Ryd( 3S) 0.00225 1.57773 34 F 3 S Ryd( 4S) 0.00013 3.46928 35 F 3 px Val( 2p) 1.84321 -0.44932 36 F 3 px Ryd( 3p) 0.00042 1.28759 37 F 3 py Val( 2p) 1.85839 -0.45360 38 F 3 py Ryd( 3p) 0.00080 1.32322 39 F 3 pz Val( 2p) 1.61476 -0.44652 40 F 3 pz Ryd( 3p) 0.00054 1.44092 41 F 3 dxy Ryd( 3d) 0.00059 1.96603 42 F 3 dxz Ryd( 3d) 0.00130 2.17157 43 F 3 dyz Ryd( 3d) 0.00132 2.21849 44 F 3 dx2y2 Ryd( 3d) 0.00060 1.91304 45 F 3 dz2 Ryd( 3d) 0.00148 2.14742 46 F 4 S Cor( 1S) 1.99996 -24.55519 47 F 4 S Val( 2S) 1.89168 -1.31879 48 F 4 S Ryd( 3S) 0.00225 1.57773 49 F 4 S Ryd( 4S) 0.00013 3.46928 50 F 4 px Val( 2p) 1.84321 -0.44932 51 F 4 px Ryd( 3p) 0.00042 1.28759 52 F 4 py Val( 2p) 1.85839 -0.45360 53 F 4 py Ryd( 3p) 0.00080 1.32322 54 F 4 pz Val( 2p) 1.61476 -0.44652 55 F 4 pz Ryd( 3p) 0.00054 1.44092 56 F 4 dxy Ryd( 3d) 0.00059 1.96603 57 F 4 dxz Ryd( 3d) 0.00130 2.17157 58 F 4 dyz Ryd( 3d) 0.00132 2.21849 59 F 4 dx2y2 Ryd( 3d) 0.00060 1.91304 60 F 4 dz2 Ryd( 3d) 0.00148 2.14742 61 F 5 S Cor( 1S) 1.99996 -24.55519 62 F 5 S Val( 2S) 1.89168 -1.31879 63 F 5 S Ryd( 3S) 0.00225 1.57773 64 F 5 S Ryd( 4S) 0.00013 3.46928 65 F 5 px Val( 2p) 1.84321 -0.44932 66 F 5 px Ryd( 3p) 0.00042 1.28759 67 F 5 py Val( 2p) 1.85839 -0.45360 68 F 5 py Ryd( 3p) 0.00080 1.32322 69 F 5 pz Val( 2p) 1.61476 -0.44652 70 F 5 pz Ryd( 3p) 0.00054 1.44092 71 F 5 dxy Ryd( 3d) 0.00059 1.96603 72 F 5 dxz Ryd( 3d) 0.00130 2.17157 73 F 5 dyz Ryd( 3d) 0.00132 2.21849 74 F 5 dx2y2 Ryd( 3d) 0.00060 1.91304 75 F 5 dz2 Ryd( 3d) 0.00148 2.14742 76 F 6 S Cor( 1S) 1.99996 -24.55519 77 F 6 S Val( 2S) 1.89168 -1.31879 78 F 6 S Ryd( 3S) 0.00225 1.57773 79 F 6 S Ryd( 4S) 0.00013 3.46928 80 F 6 px Val( 2p) 1.84321 -0.44932 81 F 6 px Ryd( 3p) 0.00042 1.28759 82 F 6 py Val( 2p) 1.85839 -0.45360 83 F 6 py Ryd( 3p) 0.00080 1.32322 84 F 6 pz Val( 2p) 1.61476 -0.44652 85 F 6 pz Ryd( 3p) 0.00054 1.44092 86 F 6 dxy Ryd( 3d) 0.00059 1.96603 87 F 6 dxz Ryd( 3d) 0.00130 2.17157 88 F 6 dyz Ryd( 3d) 0.00132 2.21849 89 F 6 dx2y2 Ryd( 3d) 0.00060 1.91304 90 F 6 dz2 Ryd( 3d) 0.00148 2.14742 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.43484 1.99976 4.52477 0.04063 6.56516 N 2 0.43484 1.99976 4.52477 0.04063 6.56516 F 3 -0.21742 1.99996 7.20803 0.00943 9.21742 F 4 -0.21742 1.99996 7.20803 0.00943 9.21742 F 5 -0.21742 1.99996 7.20803 0.00943 9.21742 F 6 -0.21742 1.99996 7.20803 0.00943 9.21742 ======================================================================= * Total * -0.00000 11.99936 37.88166 0.11898 50.00000 Natural Population -------------------------------------------------------- Core 11.99936 ( 99.9946% of 12) Valence 37.88166 ( 99.6886% of 38) Natural Minimal Basis 49.88102 ( 99.7620% of 50) Natural Rydberg Basis 0.11898 ( 0.2380% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 2.92)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.60)2p( 2.92)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.89)2p( 5.32)3d( 0.01) F 4 [core]2S( 1.89)2p( 5.32)3d( 0.01) F 5 [core]2S( 1.89)2p( 5.32)3d( 0.01) F 6 [core]2S( 1.89)2p( 5.32)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 49.55181 0.44819 6 5 0 14 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99936 ( 99.995% of 12) Valence Lewis 37.55245 ( 98.822% of 38) ================== ============================ Total Lewis 49.55181 ( 99.104% of 50) ----------------------------------------------------- Valence non-Lewis 0.37944 ( 0.759% of 50) Rydberg non-Lewis 0.06875 ( 0.138% of 50) ================== ============================ Total non-Lewis 0.44819 ( 0.896% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98319) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 15.24%)p 5.55( 84.55%)d 0.01( 0.21%) 0.0001 0.3896 -0.0251 0.0002 0.4094 -0.0218 -0.8229 -0.0148 0.0000 0.0000 -0.0398 0.0000 0.0000 -0.0106 -0.0195 ( 50.00%) 0.7071* N 2 s( 15.24%)p 5.55( 84.55%)d 0.01( 0.21%) 0.0001 0.3896 -0.0251 0.0002 -0.4094 0.0218 0.8229 0.0148 0.0000 0.0000 -0.0398 -0.0000 -0.0000 -0.0106 -0.0195 2. (1.98920) BD ( 1) N 1 - F 5 ( 35.56%) 0.5963* N 1 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) 0.0000 0.3456 -0.0470 0.0017 0.4686 -0.0011 0.3961 0.0315 0.7042 0.0394 0.0221 0.0458 0.0211 0.0143 0.0117 ( 64.44%) 0.8027* F 5 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) 0.0000 0.3870 -0.0232 0.0030 -0.4367 0.0027 -0.3722 -0.0011 -0.7203 0.0055 0.0123 0.0232 0.0239 -0.0019 0.0183 3. (1.98920) BD ( 1) N 1 - F 6 ( 35.56%) 0.5963* N 1 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) 0.0000 0.3456 -0.0470 0.0017 0.4686 -0.0011 0.3961 0.0315 -0.7042 -0.0394 0.0221 -0.0458 -0.0211 0.0143 0.0117 ( 64.44%) 0.8027* F 6 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) 0.0000 0.3870 -0.0232 0.0030 -0.4367 0.0027 -0.3722 -0.0011 0.7203 -0.0055 0.0123 -0.0232 -0.0239 -0.0019 0.0183 4. (1.98920) BD ( 1) N 2 - F 3 ( 35.56%) 0.5963* N 2 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) -0.0000 -0.3456 0.0470 -0.0017 0.4686 -0.0011 0.3961 0.0315 -0.7042 -0.0394 -0.0221 0.0458 0.0211 -0.0143 -0.0117 ( 64.44%) 0.8027* F 3 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) -0.0000 -0.3870 0.0232 -0.0030 -0.4367 0.0027 -0.3722 -0.0011 0.7203 -0.0055 -0.0123 0.0232 0.0239 0.0019 -0.0183 5. (1.98920) BD ( 1) N 2 - F 4 ( 35.56%) 0.5963* N 2 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) -0.0000 -0.3456 0.0470 -0.0017 0.4686 -0.0011 0.3961 0.0315 0.7042 0.0394 -0.0221 -0.0458 -0.0211 -0.0143 -0.0117 ( 64.44%) 0.8027* F 4 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) -0.0000 -0.3870 0.0232 -0.0030 -0.4367 0.0027 -0.3722 -0.0011 -0.7203 0.0055 -0.0123 -0.0232 -0.0239 0.0019 -0.0183 6. (1.99976) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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 7. (1.99976) CR ( 1) N 2 s(100.00%) 1.0000 -0.0001 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 8. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 9. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 10. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 11. (1.99996) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 12. (1.99312) LP ( 1) N 1 s( 60.83%)p 0.64( 39.13%)d 0.00( 0.04%) 0.0000 0.7796 0.0216 -0.0007 -0.6221 0.0295 0.0579 0.0084 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0184 0.0084 13. (1.99312) LP ( 1) N 2 s( 60.83%)p 0.64( 39.13%)d 0.00( 0.04%) 0.0000 0.7796 0.0216 -0.0007 0.6221 -0.0295 -0.0579 -0.0084 0.0000 0.0000 0.0031 -0.0000 -0.0000 -0.0184 0.0084 14. (1.99609) LP ( 1) F 3 s( 81.78%)p 0.22( 18.22%)d 0.00( 0.00%) -0.0001 0.9043 0.0062 -0.0010 -0.3497 0.0018 -0.0861 0.0019 0.2291 -0.0039 -0.0014 0.0031 -0.0011 -0.0026 0.0017 15. (1.96980) LP ( 2) F 3 s( 3.13%)p30.90( 96.82%)d 0.02( 0.05%) -0.0001 0.1769 -0.0047 -0.0007 0.7837 0.0004 -0.5097 -0.0023 0.3067 0.0021 0.0034 -0.0116 0.0123 0.0124 -0.0075 16. (1.94066) LP ( 3) F 3 s( 0.10%)p99.99( 99.84%)d 0.68( 0.07%) -0.0000 0.0309 0.0004 0.0004 0.2682 -0.0004 0.7703 0.0014 0.5772 0.0002 0.0117 0.0009 -0.0088 -0.0065 -0.0199 17. (1.99609) LP ( 1) F 4 s( 81.78%)p 0.22( 18.22%)d 0.00( 0.00%) -0.0001 0.9043 0.0062 -0.0010 -0.3497 0.0018 -0.0861 0.0019 -0.2291 0.0039 -0.0014 -0.0031 0.0011 -0.0026 0.0017 18. (1.96980) LP ( 2) F 4 s( 3.13%)p30.90( 96.82%)d 0.02( 0.05%) -0.0001 0.1769 -0.0047 -0.0007 0.7837 0.0004 -0.5097 -0.0023 -0.3067 -0.0021 0.0034 0.0116 -0.0123 0.0124 -0.0075 19. (1.94066) LP ( 3) F 4 s( 0.10%)p99.99( 99.84%)d 0.68( 0.07%) -0.0000 0.0309 0.0004 0.0004 0.2682 -0.0004 0.7703 0.0014 -0.5772 -0.0002 0.0117 -0.0009 0.0088 -0.0065 -0.0199 20. (1.99609) LP ( 1) F 5 s( 81.78%)p 0.22( 18.22%)d 0.00( 0.00%) -0.0001 0.9043 0.0062 -0.0010 0.3497 -0.0018 0.0861 -0.0019 0.2291 -0.0039 -0.0014 -0.0031 0.0011 -0.0026 0.0017 21. (1.96980) LP ( 2) F 5 s( 3.13%)p30.90( 96.82%)d 0.02( 0.05%) -0.0001 0.1769 -0.0047 -0.0007 -0.7837 -0.0004 0.5097 0.0023 0.3067 0.0021 0.0034 0.0116 -0.0123 0.0124 -0.0075 22. (1.94066) LP ( 3) F 5 s( 0.10%)p99.99( 99.84%)d 0.68( 0.07%) -0.0000 0.0309 0.0004 0.0004 -0.2682 0.0004 -0.7703 -0.0014 0.5772 0.0002 0.0117 -0.0009 0.0088 -0.0065 -0.0199 23. (1.99609) LP ( 1) F 6 s( 81.78%)p 0.22( 18.22%)d 0.00( 0.00%) -0.0001 0.9043 0.0062 -0.0010 0.3497 -0.0018 0.0861 -0.0019 -0.2291 0.0039 -0.0014 0.0031 -0.0011 -0.0026 0.0017 24. (1.96980) LP ( 2) F 6 s( 3.13%)p30.90( 96.82%)d 0.02( 0.05%) -0.0001 0.1769 -0.0047 -0.0007 -0.7837 -0.0004 0.5097 0.0023 -0.3067 -0.0021 0.0034 -0.0116 0.0123 0.0124 -0.0075 25. (1.94066) LP ( 3) F 6 s( 0.10%)p99.99( 99.84%)d 0.68( 0.07%) -0.0000 0.0309 0.0004 0.0004 -0.2682 0.0004 -0.7703 -0.0014 -0.5772 -0.0002 0.0117 0.0009 -0.0088 -0.0065 -0.0199 26. (0.00834) RY*( 1) N 1 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0693 0.9760 -0.0000 0.1788 0.1035 0.0000 -0.0000 27. (0.00659) RY*( 2) N 1 s( 2.17%)p37.29( 80.91%)d 7.80( 16.92%) -0.0000 -0.0193 0.1443 -0.0227 0.0010 0.3876 -0.0421 0.8106 0.0000 0.0000 -0.1205 0.0000 0.0000 0.2824 0.2737 28. (0.00498) RY*( 3) N 1 s( 76.50%)p 0.03( 2.19%)d 0.28( 21.31%) -0.0000 0.0305 0.8738 0.0236 0.0511 -0.1202 0.0241 -0.0650 -0.0000 -0.0000 -0.0219 0.0000 0.0000 0.2674 -0.3757 29. (0.00197) RY*( 4) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0242 0.0000 -0.3987 0.9167 0.0000 0.0000 30. (0.00197) RY*( 5) N 1 s( 5.14%)p 5.37( 27.58%)d13.10( 67.29%) 0.0000 0.0113 0.1853 0.1301 -0.0000 -0.5079 0.0112 -0.1328 -0.0000 -0.0000 -0.3135 -0.0000 -0.0000 0.1409 0.7448 31. (0.00100) RY*( 6) N 1 s( 6.25%)p 4.26( 26.64%)d10.73( 67.10%) 0.0000 -0.0003 0.2457 0.0464 0.0472 0.4779 0.0398 -0.1850 -0.0000 -0.0000 -0.5783 -0.0000 -0.0000 -0.5734 0.0882 32. (0.00057) RY*( 7) N 1 s( 0.00%)p 1.00( 4.72%)d20.20( 95.28%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0582 -0.2092 0.0000 0.8971 0.3847 -0.0000 0.0000 33. (0.00027) RY*( 8) N 1 s( 7.00%)p 3.81( 26.64%)d 9.48( 66.36%) -0.0000 0.0024 0.2645 -0.0054 0.0357 0.4224 -0.0379 -0.2920 -0.0000 -0.0000 0.6695 -0.0000 -0.0000 -0.0447 0.4619 34. (0.00013) RY*( 9) N 1 s( 7.52%)p 4.63( 34.77%)d 7.68( 57.71%) -0.0000 -0.0065 0.1926 0.1950 0.0069 -0.3876 -0.0096 0.4443 0.0000 0.0000 0.3185 0.0000 0.0000 -0.6897 -0.0023 35. (0.00000) RY*(10) N 1 s( 95.02%)p 0.02( 2.09%)d 0.03( 2.90%) 36. (0.00834) RY*( 1) N 2 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0693 0.9760 0.0000 -0.1788 -0.1035 0.0000 0.0000 37. (0.00659) RY*( 2) N 2 s( 2.17%)p37.29( 80.91%)d 7.80( 16.92%) 0.0000 -0.0193 0.1443 -0.0227 -0.0010 -0.3876 0.0421 -0.8106 0.0000 0.0000 -0.1205 -0.0000 -0.0000 0.2824 0.2737 38. (0.00498) RY*( 3) N 2 s( 76.50%)p 0.03( 2.19%)d 0.28( 21.31%) -0.0000 0.0305 0.8738 0.0236 -0.0511 0.1202 -0.0241 0.0650 -0.0000 -0.0000 -0.0219 0.0000 0.0000 0.2674 -0.3757 39. (0.00197) RY*( 4) N 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0242 0.0000 -0.3987 0.9167 -0.0000 -0.0000 40. (0.00197) RY*( 5) N 2 s( 5.14%)p 5.37( 27.58%)d13.10( 67.29%) -0.0000 0.0113 0.1853 0.1301 0.0000 0.5079 -0.0112 0.1328 -0.0000 -0.0000 -0.3135 0.0000 0.0000 0.1409 0.7448 41. (0.00100) RY*( 6) N 2 s( 6.25%)p 4.26( 26.64%)d10.73( 67.10%) -0.0000 -0.0003 0.2457 0.0464 -0.0472 -0.4779 -0.0398 0.1850 -0.0000 -0.0000 -0.5783 0.0000 0.0000 -0.5734 0.0882 42. (0.00057) RY*( 7) N 2 s( 0.00%)p 1.00( 4.72%)d20.20( 95.28%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0582 0.2092 0.0000 0.8971 0.3847 -0.0000 -0.0000 43. (0.00027) RY*( 8) N 2 s( 7.00%)p 3.81( 26.64%)d 9.48( 66.36%) -0.0000 0.0024 0.2645 -0.0054 -0.0357 -0.4224 0.0379 0.2920 0.0000 -0.0000 0.6695 0.0000 0.0000 -0.0447 0.4619 44. (0.00013) RY*( 9) N 2 s( 7.52%)p 4.63( 34.77%)d 7.68( 57.71%) 0.0000 -0.0065 0.1926 0.1950 -0.0069 0.3876 0.0096 -0.4443 0.0000 0.0000 0.3185 -0.0000 -0.0000 -0.6897 -0.0023 45. (0.00000) RY*(10) N 2 s( 95.02%)p 0.02( 2.09%)d 0.03( 2.90%) 46. (0.00277) RY*( 1) F 3 s( 58.65%)p 0.59( 34.61%)d 0.11( 6.74%) -0.0000 0.0011 0.7649 0.0365 0.0092 -0.1077 0.0065 0.4533 -0.0125 -0.3589 0.0556 -0.1872 0.0790 0.1517 0.0037 47. (0.00060) RY*( 2) F 3 s( 14.21%)p 4.64( 66.00%)d 1.39( 19.79%) -0.0000 0.0011 0.1821 0.3301 0.0116 0.7458 -0.0038 0.2508 -0.0044 0.2017 -0.1401 0.2452 -0.1498 -0.3092 -0.0060 48. (0.00041) RY*( 3) F 3 s( 3.27%)p14.28( 46.74%)d15.27( 49.99%) 0.0000 -0.0013 0.1738 0.0501 -0.0052 0.2284 -0.0115 -0.5420 -0.0097 -0.3482 0.3014 -0.1612 -0.3661 -0.0372 -0.4976 49. (0.00024) RY*( 4) F 3 s( 3.35%)p10.48( 35.13%)d18.36( 61.52%) -0.0000 0.0038 0.1823 0.0167 0.0218 -0.1120 0.0060 -0.3658 -0.0028 -0.4521 -0.1353 0.5927 0.0599 -0.2418 0.4284 50. (0.00015) RY*( 5) F 3 s( 15.76%)p 1.12( 17.72%)d 4.22( 66.52%) 0.0000 -0.0041 -0.0277 0.3960 -0.0091 0.3037 0.0111 -0.2869 0.0155 -0.0469 0.0242 -0.2898 0.1169 0.5679 0.4944 51. (0.00005) RY*( 6) F 3 s( 0.96%)p 1.12( 1.07%)d99.99( 97.97%) 52. (0.00003) RY*( 7) F 3 s( 51.53%)p 0.76( 39.09%)d 0.18( 9.38%) 53. (0.00001) RY*( 8) F 3 s( 2.56%)p 3.87( 9.93%)d34.16( 87.51%) 54. (0.00001) RY*( 9) F 3 s( 1.58%)p 3.91( 6.18%)d58.37( 92.24%) 55. (0.00001) RY*(10) F 3 s( 48.09%)p 0.91( 43.85%)d 0.17( 8.06%) 56. (0.00277) RY*( 1) F 4 s( 58.65%)p 0.59( 34.61%)d 0.11( 6.74%) -0.0000 0.0011 0.7649 0.0365 0.0092 -0.1077 0.0065 0.4533 0.0125 0.3589 0.0556 0.1872 -0.0790 0.1517 0.0037 57. (0.00060) RY*( 2) F 4 s( 14.21%)p 4.64( 66.00%)d 1.39( 19.79%) 0.0000 0.0011 0.1821 0.3301 0.0116 0.7458 -0.0038 0.2508 0.0044 -0.2017 -0.1401 -0.2452 0.1498 -0.3092 -0.0060 58. (0.00041) RY*( 3) F 4 s( 3.27%)p14.28( 46.74%)d15.27( 49.99%) -0.0000 -0.0013 0.1738 0.0501 -0.0052 0.2284 -0.0115 -0.5420 0.0097 0.3482 0.3014 0.1612 0.3661 -0.0372 -0.4976 59. (0.00024) RY*( 4) F 4 s( 3.35%)p10.48( 35.13%)d18.36( 61.52%) 0.0000 0.0038 0.1823 0.0167 0.0218 -0.1120 0.0060 -0.3658 0.0028 0.4521 -0.1353 -0.5927 -0.0599 -0.2418 0.4284 60. (0.00015) RY*( 5) F 4 s( 15.76%)p 1.12( 17.72%)d 4.22( 66.52%) -0.0000 -0.0041 -0.0277 0.3960 -0.0091 0.3037 0.0111 -0.2869 -0.0155 0.0469 0.0242 0.2898 -0.1169 0.5679 0.4944 61. (0.00005) RY*( 6) F 4 s( 0.96%)p 1.12( 1.07%)d99.99( 97.97%) 62. (0.00003) RY*( 7) F 4 s( 51.53%)p 0.76( 39.09%)d 0.18( 9.38%) 63. (0.00001) RY*( 8) F 4 s( 2.56%)p 3.87( 9.93%)d34.16( 87.51%) 64. (0.00001) RY*( 9) F 4 s( 1.58%)p 3.91( 6.18%)d58.37( 92.24%) 65. (0.00001) RY*(10) F 4 s( 48.09%)p 0.91( 43.85%)d 0.17( 8.06%) 66. (0.00277) RY*( 1) F 5 s( 58.65%)p 0.59( 34.61%)d 0.11( 6.74%) -0.0000 0.0011 0.7649 0.0365 -0.0092 0.1077 -0.0065 -0.4533 -0.0125 -0.3589 0.0556 0.1872 -0.0790 0.1517 0.0037 67. (0.00060) RY*( 2) F 5 s( 14.21%)p 4.64( 66.00%)d 1.39( 19.79%) -0.0000 0.0011 0.1821 0.3301 -0.0116 -0.7458 0.0038 -0.2508 -0.0044 0.2017 -0.1401 -0.2452 0.1498 -0.3092 -0.0060 68. (0.00041) RY*( 3) F 5 s( 3.27%)p14.28( 46.74%)d15.27( 49.99%) -0.0000 -0.0013 0.1738 0.0501 0.0052 -0.2284 0.0115 0.5420 -0.0097 -0.3482 0.3014 0.1612 0.3661 -0.0372 -0.4976 69. (0.00024) RY*( 4) F 5 s( 3.35%)p10.48( 35.13%)d18.36( 61.52%) -0.0000 0.0038 0.1823 0.0167 -0.0218 0.1120 -0.0060 0.3658 -0.0028 -0.4521 -0.1353 -0.5927 -0.0599 -0.2418 0.4284 70. (0.00015) RY*( 5) F 5 s( 15.76%)p 1.12( 17.72%)d 4.22( 66.52%) 0.0000 -0.0041 -0.0277 0.3960 0.0091 -0.3037 -0.0111 0.2869 0.0155 -0.0469 0.0242 0.2898 -0.1169 0.5679 0.4944 71. (0.00005) RY*( 6) F 5 s( 0.96%)p 1.12( 1.07%)d99.99( 97.97%) 72. (0.00003) RY*( 7) F 5 s( 51.53%)p 0.76( 39.09%)d 0.18( 9.38%) 73. (0.00001) RY*( 8) F 5 s( 2.56%)p 3.87( 9.93%)d34.16( 87.51%) 74. (0.00001) RY*( 9) F 5 s( 1.58%)p 3.91( 6.18%)d58.37( 92.24%) 75. (0.00001) RY*(10) F 5 s( 48.09%)p 0.91( 43.85%)d 0.17( 8.06%) 76. (0.00277) RY*( 1) F 6 s( 58.65%)p 0.59( 34.61%)d 0.11( 6.74%) 0.0000 0.0011 0.7649 0.0365 -0.0092 0.1077 -0.0065 -0.4533 0.0125 0.3589 0.0556 -0.1872 0.0790 0.1517 0.0037 77. (0.00060) RY*( 2) F 6 s( 14.21%)p 4.64( 66.00%)d 1.39( 19.79%) 0.0000 0.0011 0.1821 0.3301 -0.0116 -0.7458 0.0038 -0.2508 0.0044 -0.2017 -0.1401 0.2452 -0.1498 -0.3092 -0.0060 78. (0.00041) RY*( 3) F 6 s( 3.27%)p14.28( 46.74%)d15.27( 49.99%) -0.0000 -0.0013 0.1738 0.0501 0.0052 -0.2284 0.0115 0.5420 0.0097 0.3482 0.3014 -0.1612 -0.3661 -0.0372 -0.4976 79. (0.00024) RY*( 4) F 6 s( 3.35%)p10.48( 35.13%)d18.36( 61.52%) 0.0000 0.0038 0.1823 0.0167 -0.0218 0.1120 -0.0060 0.3658 0.0028 0.4521 -0.1353 0.5927 0.0599 -0.2418 0.4284 80. (0.00015) RY*( 5) F 6 s( 15.76%)p 1.12( 17.72%)d 4.22( 66.52%) 0.0000 -0.0041 -0.0277 0.3960 0.0091 -0.3037 -0.0111 0.2869 -0.0155 0.0469 0.0242 -0.2898 0.1169 0.5679 0.4944 81. (0.00005) RY*( 6) F 6 s( 0.96%)p 1.12( 1.07%)d99.99( 97.97%) 82. (0.00003) RY*( 7) F 6 s( 51.53%)p 0.76( 39.09%)d 0.18( 9.38%) 83. (0.00001) RY*( 8) F 6 s( 2.56%)p 3.87( 9.93%)d34.16( 87.51%) 84. (0.00001) RY*( 9) F 6 s( 1.58%)p 3.91( 6.18%)d58.37( 92.24%) 85. (0.00001) RY*(10) F 6 s( 48.09%)p 0.91( 43.85%)d 0.17( 8.06%) 86. (0.10023) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 15.24%)p 5.55( 84.55%)d 0.01( 0.21%) 0.0001 0.3896 -0.0251 0.0002 0.4094 -0.0218 -0.8229 -0.0148 0.0000 0.0000 -0.0398 0.0000 0.0000 -0.0106 -0.0195 ( 50.00%) -0.7071* N 2 s( 15.24%)p 5.55( 84.55%)d 0.01( 0.21%) 0.0001 0.3896 -0.0251 0.0002 -0.4094 0.0218 0.8229 0.0148 0.0000 0.0000 -0.0398 -0.0000 -0.0000 -0.0106 -0.0195 87. (0.06980) BD*( 1) N 1 - F 5 ( 64.44%) 0.8027* N 1 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) 0.0000 0.3456 -0.0470 0.0017 0.4686 -0.0011 0.3961 0.0315 0.7042 0.0394 0.0221 0.0458 0.0211 0.0143 0.0117 ( 35.56%) -0.5963* F 5 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) 0.0000 0.3870 -0.0232 0.0030 -0.4367 0.0027 -0.3722 -0.0011 -0.7203 0.0055 0.0123 0.0232 0.0239 -0.0019 0.0183 88. (0.06980) BD*( 1) N 1 - F 6 ( 64.44%) 0.8027* N 1 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) 0.0000 0.3456 -0.0470 0.0017 0.4686 -0.0011 0.3961 0.0315 -0.7042 -0.0394 0.0221 -0.0458 -0.0211 0.0143 0.0117 ( 35.56%) -0.5963* F 6 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) 0.0000 0.3870 -0.0232 0.0030 -0.4367 0.0027 -0.3722 -0.0011 0.7203 -0.0055 0.0123 -0.0232 -0.0239 -0.0019 0.0183 89. (0.06980) BD*( 1) N 2 - F 3 ( 64.44%) 0.8027* N 2 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) -0.0000 -0.3456 0.0470 -0.0017 0.4686 -0.0011 0.3961 0.0315 -0.7042 -0.0394 -0.0221 0.0458 0.0211 -0.0143 -0.0117 ( 35.56%) -0.5963* F 3 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) -0.0000 -0.3870 0.0232 -0.0030 -0.4367 0.0027 -0.3722 -0.0011 0.7203 -0.0055 -0.0123 0.0232 0.0239 0.0019 -0.0183 90. (0.06980) BD*( 1) N 2 - F 4 ( 64.44%) 0.8027* N 2 s( 12.17%)p 7.19( 87.49%)d 0.03( 0.34%) -0.0000 -0.3456 0.0470 -0.0017 0.4686 -0.0011 0.3961 0.0315 0.7042 0.0394 -0.0221 -0.0458 -0.0211 -0.0143 -0.0117 ( 35.56%) -0.5963* F 4 s( 15.03%)p 5.64( 84.81%)d 0.01( 0.16%) -0.0000 -0.3870 0.0232 -0.0030 -0.4367 0.0027 -0.3722 -0.0011 -0.7203 0.0055 -0.0123 -0.0232 -0.0239 0.0019 -0.0183 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 ======================================================================================== 2. BD ( 1) N 1 - F 5 38.6 40.9 40.4 42.4 2.1 -- -- -- 3. BD ( 1) N 1 - F 6 141.4 40.9 139.6 42.4 2.1 -- -- -- 4. BD ( 1) N 2 - F 3 38.6 220.9 40.4 222.4 2.1 -- -- -- 5. BD ( 1) N 2 - F 4 141.4 220.9 139.6 222.4 2.1 -- -- -- 12. LP ( 1) N 1 -- -- 90.0 173.6 -- -- -- -- 13. LP ( 1) N 2 -- -- 90.0 353.6 -- -- -- -- 15. LP ( 2) F 3 -- -- 71.7 326.9 -- -- -- -- 16. LP ( 3) F 3 -- -- 54.7 70.9 -- -- -- -- 18. LP ( 2) F 4 -- -- 108.3 326.9 -- -- -- -- 19. LP ( 3) F 4 -- -- 125.3 70.9 -- -- -- -- 21. LP ( 2) F 5 -- -- 71.7 146.9 -- -- -- -- 22. LP ( 3) F 5 -- -- 54.7 250.9 -- -- -- -- 24. LP ( 2) F 6 -- -- 108.3 146.9 -- -- -- -- 25. LP ( 3) F 6 -- -- 125.3 250.9 -- -- -- -- 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 - N 2 / 46. RY*( 1) F 3 2.09 2.64 0.066 1. BD ( 1) N 1 - N 2 / 56. RY*( 1) F 4 2.09 2.64 0.066 1. BD ( 1) N 1 - N 2 / 66. RY*( 1) F 5 2.09 2.64 0.066 1. BD ( 1) N 1 - N 2 / 76. RY*( 1) F 6 2.09 2.64 0.066 1. BD ( 1) N 1 - N 2 / 87. BD*( 1) N 1 - F 5 1.00 0.82 0.026 1. BD ( 1) N 1 - N 2 / 88. BD*( 1) N 1 - F 6 1.00 0.82 0.026 1. BD ( 1) N 1 - N 2 / 89. BD*( 1) N 2 - F 3 1.00 0.82 0.026 1. BD ( 1) N 1 - N 2 / 90. BD*( 1) N 2 - F 4 1.00 0.82 0.026 2. BD ( 1) N 1 - F 5 / 38. RY*( 3) N 2 0.59 2.37 0.033 2. BD ( 1) N 1 - F 5 / 88. BD*( 1) N 1 - F 6 1.43 0.96 0.034 2. BD ( 1) N 1 - F 5 / 90. BD*( 1) N 2 - F 4 1.75 0.96 0.037 3. BD ( 1) N 1 - F 6 / 38. RY*( 3) N 2 0.59 2.37 0.033 3. BD ( 1) N 1 - F 6 / 87. BD*( 1) N 1 - F 5 1.43 0.96 0.034 3. BD ( 1) N 1 - F 6 / 89. BD*( 1) N 2 - F 3 1.75 0.96 0.037 4. BD ( 1) N 2 - F 3 / 28. RY*( 3) N 1 0.59 2.37 0.033 4. BD ( 1) N 2 - F 3 / 88. BD*( 1) N 1 - F 6 1.75 0.96 0.037 4. BD ( 1) N 2 - F 3 / 90. BD*( 1) N 2 - F 4 1.43 0.96 0.034 5. BD ( 1) N 2 - F 4 / 28. RY*( 3) N 1 0.59 2.37 0.033 5. BD ( 1) N 2 - F 4 / 87. BD*( 1) N 1 - F 5 1.75 0.96 0.037 5. BD ( 1) N 2 - F 4 / 89. BD*( 1) N 2 - F 3 1.43 0.96 0.034 8. CR ( 1) F 3 / 36. RY*( 1) N 2 1.00 25.38 0.142 9. CR ( 1) F 4 / 36. RY*( 1) N 2 1.00 25.38 0.142 10. CR ( 1) F 5 / 26. RY*( 1) N 1 1.00 25.38 0.142 11. CR ( 1) F 6 / 26. RY*( 1) N 1 1.00 25.38 0.142 12. LP ( 1) N 1 / 89. BD*( 1) N 2 - F 3 0.87 0.65 0.022 12. LP ( 1) N 1 / 90. BD*( 1) N 2 - F 4 0.87 0.65 0.022 13. LP ( 1) N 2 / 87. BD*( 1) N 1 - F 5 0.87 0.65 0.022 13. LP ( 1) N 2 / 88. BD*( 1) N 1 - F 6 0.87 0.65 0.022 14. LP ( 1) F 3 / 36. RY*( 1) N 2 2.36 2.00 0.061 14. LP ( 1) F 3 / 37. RY*( 2) N 2 0.91 2.16 0.040 14. LP ( 1) F 3 / 38. RY*( 3) N 2 0.58 2.62 0.035 15. LP ( 2) F 3 / 39. RY*( 4) N 2 0.66 2.42 0.036 15. LP ( 2) F 3 / 86. BD*( 1) N 1 - N 2 4.76 0.54 0.046 15. LP ( 2) F 3 / 88. BD*( 1) N 1 - F 6 1.03 0.53 0.021 15. LP ( 2) F 3 / 90. BD*( 1) N 2 - F 4 1.95 0.53 0.029 16. LP ( 3) F 3 / 37. RY*( 2) N 2 0.66 1.45 0.028 16. LP ( 3) F 3 / 40. RY*( 5) N 2 0.86 2.17 0.039 16. LP ( 3) F 3 / 86. BD*( 1) N 1 - N 2 2.47 0.51 0.032 16. LP ( 3) F 3 / 88. BD*( 1) N 1 - F 6 0.79 0.50 0.018 16. LP ( 3) F 3 / 90. BD*( 1) N 2 - F 4 11.53 0.50 0.068 17. LP ( 1) F 4 / 36. RY*( 1) N 2 2.36 2.00 0.061 17. LP ( 1) F 4 / 37. RY*( 2) N 2 0.91 2.16 0.040 17. LP ( 1) F 4 / 38. RY*( 3) N 2 0.58 2.62 0.035 18. LP ( 2) F 4 / 39. RY*( 4) N 2 0.66 2.42 0.036 18. LP ( 2) F 4 / 86. BD*( 1) N 1 - N 2 4.76 0.54 0.046 18. LP ( 2) F 4 / 87. BD*( 1) N 1 - F 5 1.03 0.53 0.021 18. LP ( 2) F 4 / 89. BD*( 1) N 2 - F 3 1.95 0.53 0.029 19. LP ( 3) F 4 / 37. RY*( 2) N 2 0.66 1.45 0.028 19. LP ( 3) F 4 / 40. RY*( 5) N 2 0.86 2.17 0.039 19. LP ( 3) F 4 / 86. BD*( 1) N 1 - N 2 2.47 0.51 0.032 19. LP ( 3) F 4 / 87. BD*( 1) N 1 - F 5 0.79 0.50 0.018 19. LP ( 3) F 4 / 89. BD*( 1) N 2 - F 3 11.53 0.50 0.068 20. LP ( 1) F 5 / 26. RY*( 1) N 1 2.36 2.00 0.061 20. LP ( 1) F 5 / 27. RY*( 2) N 1 0.91 2.16 0.040 20. LP ( 1) F 5 / 28. RY*( 3) N 1 0.58 2.62 0.035 21. LP ( 2) F 5 / 29. RY*( 4) N 1 0.66 2.42 0.036 21. LP ( 2) F 5 / 86. BD*( 1) N 1 - N 2 4.76 0.54 0.046 21. LP ( 2) F 5 / 88. BD*( 1) N 1 - F 6 1.95 0.53 0.029 21. LP ( 2) F 5 / 90. BD*( 1) N 2 - F 4 1.03 0.53 0.021 22. LP ( 3) F 5 / 27. RY*( 2) N 1 0.66 1.45 0.028 22. LP ( 3) F 5 / 30. RY*( 5) N 1 0.86 2.17 0.039 22. LP ( 3) F 5 / 86. BD*( 1) N 1 - N 2 2.47 0.51 0.032 22. LP ( 3) F 5 / 88. BD*( 1) N 1 - F 6 11.53 0.50 0.068 22. LP ( 3) F 5 / 90. BD*( 1) N 2 - F 4 0.79 0.50 0.018 23. LP ( 1) F 6 / 26. RY*( 1) N 1 2.36 2.00 0.061 23. LP ( 1) F 6 / 27. RY*( 2) N 1 0.91 2.16 0.040 23. LP ( 1) F 6 / 28. RY*( 3) N 1 0.58 2.62 0.035 24. LP ( 2) F 6 / 29. RY*( 4) N 1 0.66 2.42 0.036 24. LP ( 2) F 6 / 86. BD*( 1) N 1 - N 2 4.76 0.54 0.046 24. LP ( 2) F 6 / 87. BD*( 1) N 1 - F 5 1.95 0.53 0.029 24. LP ( 2) F 6 / 89. BD*( 1) N 2 - F 3 1.03 0.53 0.021 25. LP ( 3) F 6 / 27. RY*( 2) N 1 0.66 1.45 0.028 25. LP ( 3) F 6 / 30. RY*( 5) N 1 0.86 2.17 0.039 25. LP ( 3) F 6 / 86. BD*( 1) N 1 - N 2 2.47 0.51 0.032 25. LP ( 3) F 6 / 87. BD*( 1) N 1 - F 5 11.53 0.50 0.068 25. LP ( 3) F 6 / 89. BD*( 1) N 2 - F 3 0.79 0.50 0.018 86. BD*( 1) N 1 - N 2 / 27. RY*( 2) N 1 0.65 0.93 0.095 86. BD*( 1) N 1 - N 2 / 28. RY*( 3) N 1 0.52 1.40 0.105 86. BD*( 1) N 1 - N 2 / 37. RY*( 2) N 2 0.65 0.93 0.095 86. BD*( 1) N 1 - N 2 / 38. RY*( 3) N 2 0.52 1.40 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4N2) 1. BD ( 1) N 1 - N 2 1.98319 -0.77467 46(v),56(v),66(v),76(v) 87(g),88(g),89(g),90(g) 2. BD ( 1) N 1 - F 5 1.98920 -0.91577 90(v),88(g),38(v) 3. BD ( 1) N 1 - F 6 1.98920 -0.91577 89(v),87(g),38(v) 4. BD ( 1) N 2 - F 3 1.98920 -0.91577 88(v),90(g),28(v) 5. BD ( 1) N 2 - F 4 1.98920 -0.91577 87(v),89(g),28(v) 6. CR ( 1) N 1 1.99976 -14.49848 7. CR ( 1) N 2 1.99976 -14.49848 8. CR ( 1) F 3 1.99996 -24.55551 36(v) 9. CR ( 1) F 4 1.99996 -24.55551 36(v) 10. CR ( 1) F 5 1.99996 -24.55551 26(v) 11. CR ( 1) F 6 1.99996 -24.55551 26(v) 12. LP ( 1) N 1 1.99312 -0.59978 89(v),90(v) 13. LP ( 1) N 2 1.99312 -0.59978 87(v),88(v) 14. LP ( 1) F 3 1.99609 -1.16909 36(v),37(v),38(v) 15. LP ( 2) F 3 1.96980 -0.48091 86(v),90(v),88(r),39(v) 16. LP ( 3) F 3 1.94066 -0.45603 90(v),86(v),40(v),88(r) 37(v) 17. LP ( 1) F 4 1.99609 -1.16909 36(v),37(v),38(v) 18. LP ( 2) F 4 1.96980 -0.48091 86(v),89(v),87(r),39(v) 19. LP ( 3) F 4 1.94066 -0.45603 89(v),86(v),40(v),87(r) 37(v) 20. LP ( 1) F 5 1.99609 -1.16909 26(v),27(v),28(v) 21. LP ( 2) F 5 1.96980 -0.48091 86(v),88(v),90(r),29(v) 22. LP ( 3) F 5 1.94066 -0.45603 88(v),86(v),30(v),90(r) 27(v) 23. LP ( 1) F 6 1.99609 -1.16909 26(v),27(v),28(v) 24. LP ( 2) F 6 1.96980 -0.48091 86(v),87(v),89(r),29(v) 25. LP ( 3) F 6 1.94066 -0.45603 87(v),86(v),30(v),89(r) 27(v) 26. RY*( 1) N 1 0.00834 0.82692 27. RY*( 2) N 1 0.00659 0.98946 28. RY*( 3) N 1 0.00498 1.45064 29. RY*( 4) N 1 0.00197 1.93976 30. RY*( 5) N 1 0.00197 1.70936 31. RY*( 6) N 1 0.00100 1.70622 32. RY*( 7) N 1 0.00057 2.40368 33. RY*( 8) N 1 0.00027 1.91385 34. RY*( 9) N 1 0.00013 1.61050 35. RY*( 10) N 1 0.00000 3.79953 36. RY*( 1) N 2 0.00834 0.82692 37. RY*( 2) N 2 0.00659 0.98946 38. RY*( 3) N 2 0.00498 1.45064 39. RY*( 4) N 2 0.00197 1.93976 40. RY*( 5) N 2 0.00197 1.70936 41. RY*( 6) N 2 0.00100 1.70622 42. RY*( 7) N 2 0.00057 2.40368 43. RY*( 8) N 2 0.00027 1.91385 44. RY*( 9) N 2 0.00013 1.61050 45. RY*( 10) N 2 0.00000 3.79953 46. RY*( 1) F 3 0.00277 1.86530 47. RY*( 2) F 3 0.00060 1.58028 48. RY*( 3) F 3 0.00041 1.65208 49. RY*( 4) F 3 0.00024 1.78522 50. RY*( 5) F 3 0.00015 2.14606 51. RY*( 6) F 3 0.00005 1.83885 52. RY*( 7) F 3 0.00003 1.67205 53. RY*( 8) F 3 0.00001 2.35598 54. RY*( 9) F 3 0.00001 1.84490 55. RY*( 10) F 3 0.00001 2.77229 56. RY*( 1) F 4 0.00277 1.86530 57. RY*( 2) F 4 0.00060 1.58028 58. RY*( 3) F 4 0.00041 1.65208 59. RY*( 4) F 4 0.00024 1.78522 60. RY*( 5) F 4 0.00015 2.14606 61. RY*( 6) F 4 0.00005 1.83885 62. RY*( 7) F 4 0.00003 1.67205 63. RY*( 8) F 4 0.00001 2.35598 64. RY*( 9) F 4 0.00001 1.84490 65. RY*( 10) F 4 0.00001 2.77229 66. RY*( 1) F 5 0.00277 1.86530 67. RY*( 2) F 5 0.00060 1.58028 68. RY*( 3) F 5 0.00041 1.65208 69. RY*( 4) F 5 0.00024 1.78522 70. RY*( 5) F 5 0.00015 2.14606 71. RY*( 6) F 5 0.00005 1.83885 72. RY*( 7) F 5 0.00003 1.67205 73. RY*( 8) F 5 0.00001 2.35598 74. RY*( 9) F 5 0.00001 1.84490 75. RY*( 10) F 5 0.00001 2.77229 76. RY*( 1) F 6 0.00277 1.86530 77. RY*( 2) F 6 0.00060 1.58028 78. RY*( 3) F 6 0.00041 1.65208 79. RY*( 4) F 6 0.00024 1.78522 80. RY*( 5) F 6 0.00015 2.14606 81. RY*( 6) F 6 0.00005 1.83885 82. RY*( 7) F 6 0.00003 1.67205 83. RY*( 8) F 6 0.00001 2.35598 84. RY*( 9) F 6 0.00001 1.84490 85. RY*( 10) F 6 0.00001 2.77229 86. BD*( 1) N 1 - N 2 0.10023 0.05550 27(g),37(g),87(g),88(g) 89(g),90(g),28(g),38(g) 87. BD*( 1) N 1 - F 5 0.06980 0.04798 88. BD*( 1) N 1 - F 6 0.06980 0.04798 89. BD*( 1) N 2 - F 3 0.06980 0.04798 90. BD*( 1) N 2 - F 4 0.06980 0.04798 ------------------------------- Total Lewis 49.55181 ( 99.1036%) Valence non-Lewis 0.37944 ( 0.7589%) Rydberg non-Lewis 0.06875 ( 0.1375%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\F4N2\CESCHWARZ\16-Jun-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\N2 F4\\0,1\N\N,1,1.523028245\F,2,1.385681026,1,99.58331198\F,2,1.38568102 6,1,99.58331198,3,104.9409203,0\F,1,1.385681026,2,99.58331198,3,75.059 07967,0\F,1,1.385681026,2,99.58331198,3,180.,0\\Version=ES64L-G16RevC. 01\State=1-AG\HF=-508.5510809\RMSD=5.799e-09\Dipole=0.,0.,0.\Quadrupol e=0.0144352,0.0099852,-0.0244204,-0.0083381,0.073719,0.09597\PG=C02H [ SGH(N2),X(F4)]\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:19:37 2020.