Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513710/Gau-26085.inp" -scrdir="/scratch/webmo-13362/513710/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26086. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Aug-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 1.47575 B2 1.39017 B3 1.3853 B4 1.39017 B5 1.3853 A1 106.45033 A2 100.5971 A3 106.45033 A4 100.5971 D1 107.01275 D2 -41.96734 D3 65.04541 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 1.475749 3 9 0 1.333265 0.000000 1.869423 4 9 0 -0.398404 1.302085 1.730508 5 9 0 0.991317 0.891563 -0.393674 6 9 0 0.574489 -1.234550 -0.254759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475749 0.000000 3 F 2.296157 1.390171 0.000000 4 F 2.202001 1.385299 2.171037 0.000000 5 F 1.390171 2.296157 2.456303 2.571381 0.000000 6 F 1.385299 2.202001 2.571381 3.364866 2.171037 6 6 F 0.000000 Stoichiometry F4N2 Framework group C2[X(F4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.282672 -0.681583 -0.482091 2 7 0 -0.282672 0.681583 -0.482091 3 9 0 -0.874505 0.862320 0.762755 4 9 0 0.874505 1.437296 -0.387795 5 9 0 0.874505 -0.862320 0.762755 6 9 0 -0.874505 -1.437296 -0.387795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5131837 3.2170328 2.8058858 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 45 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 45 symmetry adapted basis functions of B symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.9968624067 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 2.06D-03 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 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 (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=12591177. 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) = -508.551963510 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.77296 -24.77296 -24.76727 -24.76727 -14.58226 Alpha occ. eigenvalues -- -14.58214 -1.35058 -1.30337 -1.23841 -1.23315 Alpha occ. eigenvalues -- -0.94601 -0.76472 -0.63622 -0.62348 -0.60678 Alpha occ. eigenvalues -- -0.55277 -0.53461 -0.48333 -0.45959 -0.45197 Alpha occ. eigenvalues -- -0.45185 -0.43377 -0.43376 -0.36108 -0.33957 Alpha virt. eigenvalues -- -0.02511 -0.02128 0.04459 0.05790 0.07998 Alpha virt. eigenvalues -- 0.56380 0.56729 0.59329 0.59813 0.64854 Alpha virt. eigenvalues -- 0.70644 0.74012 0.94294 0.99559 0.99972 Alpha virt. eigenvalues -- 1.03547 1.04385 1.09379 1.11825 1.21126 Alpha virt. eigenvalues -- 1.26112 1.27213 1.29926 1.32020 1.34626 Alpha virt. eigenvalues -- 1.35614 1.36431 1.41700 1.44317 1.53509 Alpha virt. eigenvalues -- 1.65884 1.66134 1.67570 1.73081 1.77964 Alpha virt. eigenvalues -- 1.80667 1.82774 1.83457 1.85496 1.88643 Alpha virt. eigenvalues -- 1.90455 1.93366 1.99125 2.04970 2.09237 Alpha virt. eigenvalues -- 2.10776 2.10943 2.18490 2.25722 2.30906 Alpha virt. eigenvalues -- 2.52565 2.55606 2.57150 2.64237 2.69933 Alpha virt. eigenvalues -- 2.96526 3.00662 3.08096 3.11179 3.46385 Alpha virt. eigenvalues -- 3.88443 3.92427 4.13361 4.47210 4.89334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.77296 -24.77296 -24.76727 -24.76727 -14.58226 1 1 N 1S -0.00004 0.00007 -0.00005 0.00006 0.70214 2 2S -0.00006 0.00032 -0.00009 0.00026 0.02408 3 2PX -0.00024 0.00028 0.00015 -0.00013 -0.00097 4 2PY -0.00026 0.00018 -0.00014 0.00006 0.00023 5 2PZ 0.00004 -0.00002 0.00029 -0.00028 0.00122 6 3S 0.00049 -0.00171 0.00064 -0.00119 0.00171 7 3PX -0.00039 0.00044 -0.00026 0.00034 0.00049 8 3PY -0.00023 -0.00050 -0.00012 -0.00035 -0.00004 9 3PZ 0.00038 -0.00056 0.00040 -0.00053 -0.00044 10 4XX 0.00028 -0.00021 0.00001 0.00001 -0.00537 11 4YY -0.00005 -0.00015 -0.00013 -0.00001 -0.00541 12 4ZZ 0.00000 0.00010 0.00029 -0.00030 -0.00541 13 4XY 0.00021 -0.00025 0.00006 0.00005 0.00003 14 4XZ -0.00000 0.00002 0.00023 -0.00017 0.00004 15 4YZ -0.00007 0.00005 -0.00013 0.00004 -0.00001 16 2 N 1S -0.00004 -0.00007 -0.00005 -0.00006 0.70214 17 2S -0.00006 -0.00032 -0.00009 -0.00026 0.02408 18 2PX 0.00024 0.00028 -0.00015 -0.00013 0.00097 19 2PY 0.00026 0.00018 0.00014 0.00006 -0.00023 20 2PZ 0.00004 0.00002 0.00029 0.00028 0.00122 21 3S 0.00049 0.00171 0.00064 0.00119 0.00171 22 3PX 0.00039 0.00044 0.00026 0.00034 -0.00049 23 3PY 0.00023 -0.00050 0.00012 -0.00035 0.00004 24 3PZ 0.00038 0.00056 0.00040 0.00053 -0.00044 25 4XX 0.00028 0.00021 0.00001 -0.00001 -0.00537 26 4YY -0.00005 0.00015 -0.00013 0.00001 -0.00541 27 4ZZ 0.00000 -0.00010 0.00029 0.00030 -0.00541 28 4XY 0.00021 0.00025 0.00006 -0.00005 0.00003 29 4XZ 0.00000 0.00002 -0.00023 -0.00017 -0.00004 30 4YZ 0.00007 0.00005 0.00013 0.00004 0.00001 31 3 F 1S 0.00013 0.00018 0.70226 0.70220 -0.00001 32 2S 0.00042 0.00015 0.01444 0.01407 0.00012 33 2PX 0.00003 0.00003 0.00027 0.00021 0.00004 34 2PY -0.00003 0.00004 -0.00012 -0.00004 0.00001 35 2PZ -0.00004 -0.00000 -0.00048 -0.00048 -0.00013 36 3S -0.00128 -0.00061 0.00874 0.00972 -0.00008 37 3PX -0.00029 -0.00029 -0.00039 -0.00019 0.00007 38 3PY 0.00008 -0.00010 0.00020 -0.00004 -0.00004 39 3PZ 0.00027 0.00021 0.00052 0.00049 0.00009 40 4XX 0.00022 -0.00006 -0.00533 -0.00559 0.00001 41 4YY 0.00024 0.00011 -0.00528 -0.00548 0.00007 42 4ZZ 0.00025 0.00001 -0.00549 -0.00579 -0.00009 43 4XY -0.00002 -0.00003 0.00010 -0.00004 0.00001 44 4XZ 0.00011 0.00007 0.00017 0.00016 0.00008 45 4YZ -0.00002 0.00002 -0.00006 -0.00005 -0.00002 46 4 F 1S 0.70223 0.70223 0.00000 -0.00015 0.00000 47 2S 0.01426 0.01427 0.00040 0.00010 0.00021 48 2PX -0.00046 -0.00045 -0.00003 -0.00003 -0.00012 49 2PY -0.00031 -0.00032 -0.00005 0.00002 -0.00008 50 2PZ -0.00003 -0.00003 0.00003 0.00000 -0.00003 51 3S 0.00919 0.00916 -0.00130 -0.00043 -0.00026 52 3PX 0.00050 0.00051 0.00029 0.00025 0.00004 53 3PY 0.00030 0.00038 0.00026 0.00007 0.00006 54 3PZ -0.00000 -0.00002 -0.00018 -0.00011 0.00008 55 4XX -0.00559 -0.00562 0.00021 -0.00004 -0.00001 56 4YY -0.00548 -0.00547 0.00022 0.00006 0.00004 57 4ZZ -0.00537 -0.00538 0.00027 -0.00001 0.00013 58 4XY -0.00018 -0.00021 -0.00006 -0.00005 -0.00012 59 4XZ -0.00001 0.00000 0.00006 0.00009 0.00000 60 4YZ 0.00000 -0.00000 0.00006 -0.00001 -0.00001 61 5 F 1S 0.00013 -0.00018 0.70226 -0.70220 -0.00001 62 2S 0.00042 -0.00015 0.01444 -0.01407 0.00012 63 2PX -0.00003 0.00003 -0.00027 0.00021 -0.00004 64 2PY 0.00003 0.00004 0.00012 -0.00004 -0.00001 65 2PZ -0.00004 0.00000 -0.00048 0.00048 -0.00013 66 3S -0.00128 0.00061 0.00874 -0.00972 -0.00008 67 3PX 0.00029 -0.00029 0.00039 -0.00019 -0.00007 68 3PY -0.00008 -0.00010 -0.00020 -0.00004 0.00004 69 3PZ 0.00027 -0.00021 0.00052 -0.00049 0.00009 70 4XX 0.00022 0.00006 -0.00533 0.00559 0.00001 71 4YY 0.00024 -0.00011 -0.00528 0.00548 0.00007 72 4ZZ 0.00025 -0.00001 -0.00549 0.00579 -0.00009 73 4XY -0.00002 0.00003 0.00010 0.00004 0.00001 74 4XZ -0.00011 0.00007 -0.00017 0.00016 -0.00008 75 4YZ 0.00002 0.00002 0.00006 -0.00005 0.00002 76 6 F 1S 0.70223 -0.70223 0.00000 0.00015 0.00000 77 2S 0.01426 -0.01427 0.00040 -0.00010 0.00021 78 2PX 0.00046 -0.00045 0.00003 -0.00003 0.00012 79 2PY 0.00031 -0.00032 0.00005 0.00002 0.00008 80 2PZ -0.00003 0.00003 0.00003 -0.00000 -0.00003 81 3S 0.00919 -0.00916 -0.00130 0.00043 -0.00026 82 3PX -0.00050 0.00051 -0.00029 0.00025 -0.00004 83 3PY -0.00030 0.00038 -0.00026 0.00007 -0.00006 84 3PZ -0.00000 0.00002 -0.00018 0.00011 0.00008 85 4XX -0.00559 0.00562 0.00021 0.00004 -0.00001 86 4YY -0.00548 0.00547 0.00022 -0.00006 0.00004 87 4ZZ -0.00537 0.00538 0.00027 0.00001 0.00013 88 4XY -0.00018 0.00021 -0.00006 0.00005 -0.00012 89 4XZ 0.00001 0.00000 -0.00006 0.00009 -0.00000 90 4YZ -0.00000 -0.00000 -0.00006 -0.00001 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -14.58214 -1.35058 -1.30337 -1.23841 -1.23315 1 1 N 1S 0.70222 -0.07930 0.05710 0.00816 0.00219 2 2S 0.02418 0.17493 -0.13040 -0.01838 -0.00504 3 2PX -0.00084 -0.04033 0.03406 -0.07811 0.07132 4 2PY -0.00008 0.00600 0.05400 -0.02172 0.02025 5 2PZ 0.00124 0.05924 -0.05088 -0.05240 0.05394 6 3S 0.00008 0.07963 -0.04191 -0.01086 -0.00316 7 3PX 0.00078 -0.00496 -0.00061 -0.01210 0.00905 8 3PY -0.00035 0.00866 0.00789 -0.00459 0.00190 9 3PZ -0.00121 0.00682 0.00311 -0.00517 0.00918 10 4XX -0.00535 0.00303 -0.00498 0.01054 -0.00925 11 4YY -0.00543 0.00396 0.00886 0.00295 -0.00467 12 4ZZ -0.00535 0.00192 -0.00343 -0.01309 0.01409 13 4XY 0.00004 0.00111 -0.00854 0.00501 -0.00904 14 4XZ 0.00001 0.00134 -0.00212 -0.00895 0.00701 15 4YZ -0.00000 -0.00003 0.00421 0.00155 0.00107 16 2 N 1S -0.70222 -0.07930 -0.05710 -0.00816 0.00219 17 2S -0.02418 0.17493 0.13040 0.01838 -0.00504 18 2PX -0.00084 0.04033 0.03406 -0.07811 -0.07132 19 2PY -0.00008 -0.00600 0.05400 -0.02172 -0.02025 20 2PZ -0.00124 0.05924 0.05088 0.05240 0.05394 21 3S -0.00008 0.07963 0.04191 0.01086 -0.00316 22 3PX 0.00078 0.00496 -0.00061 -0.01210 -0.00905 23 3PY -0.00035 -0.00866 0.00789 -0.00459 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63 2PX 1.14741 64 2PY 1.20114 65 2PZ 0.91332 66 3S 0.98166 67 3PX 0.68184 68 3PY 0.72415 69 3PZ 0.52988 70 4XX 0.01129 71 4YY 0.00585 72 4ZZ 0.03278 73 4XY 0.00136 74 4XZ 0.00733 75 4YZ 0.00351 76 6 F 1S 1.99357 77 2S 0.96431 78 2PX 0.94923 79 2PY 1.09700 80 2PZ 1.21716 81 3S 0.98241 82 3PX 0.55114 83 3PY 0.65883 84 3PZ 0.72083 85 4XX 0.02820 86 4YY 0.01670 87 4ZZ 0.00395 88 4XY 0.00870 89 4XZ 0.00348 90 4YZ 0.00165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.515666 -0.031514 -0.026082 -0.021080 0.075710 0.091204 2 N -0.031514 6.515666 0.075710 0.091204 -0.026082 -0.021080 3 F -0.026082 0.075710 9.169801 -0.027558 0.004158 0.002917 4 F -0.021080 0.091204 -0.027558 9.150935 0.002917 0.000734 5 F 0.075710 -0.026082 0.004158 0.002917 9.169801 -0.027558 6 F 0.091204 -0.021080 0.002917 0.000734 -0.027558 9.150935 Mulliken charges: 1 1 N 0.396096 2 N 0.396096 3 F -0.198945 4 F -0.197151 5 F -0.198945 6 F -0.197151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.396096 2 N 0.396096 3 F -0.198945 4 F -0.197151 5 F -0.198945 6 F -0.197151 Electronic spatial extent (au): = 431.8524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.1236 Tot= 0.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1376 YY= -30.0416 ZZ= -29.9997 XY= 0.1843 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0780 YY= 0.0180 ZZ= 0.0599 XY= 0.1843 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3285 XYY= 0.0000 XXY= -0.0000 XXZ= 2.2511 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.2691 XYZ= -0.1187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3518 YYYY= -201.9198 ZZZZ= -72.7201 XXXY= -5.6025 XXXZ= -0.0000 YYYX= -7.6288 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -51.5053 XXZZ= -30.4104 YYZZ= -46.9991 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.9552 N-N= 2.759968624067D+02 E-N=-1.759179952748D+03 KE= 5.051166374987D+02 Symmetry A KE= 2.541041737093D+02 Symmetry B KE= 2.510124637894D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.772959 37.086681 2 O -24.772958 37.086585 3 O -24.767267 37.087682 4 O -24.767266 37.085365 5 O -14.582263 21.972006 6 O -14.582140 21.975453 7 O -1.350577 3.009670 8 O -1.303366 3.453881 9 O -1.238411 3.841846 10 O -1.233148 3.904500 11 O -0.946014 3.048473 12 O -0.764718 3.278619 13 O -0.636221 2.545670 14 O -0.623480 2.800806 15 O -0.606779 2.718259 16 O -0.552774 2.616704 17 O -0.534610 2.722011 18 O -0.483327 3.173534 19 O -0.459593 3.334524 20 O -0.451969 3.370789 21 O -0.451854 3.301763 22 O -0.433771 3.522655 23 O -0.433760 3.527266 24 O -0.361078 3.194688 25 O -0.339567 2.898889 26 V -0.025108 3.873034 27 V -0.021283 3.705229 28 V 0.044593 4.159933 29 V 0.057901 3.723754 30 V 0.079982 3.389613 31 V 0.563803 2.281973 32 V 0.567289 2.295751 33 V 0.593287 2.569319 34 V 0.598130 2.151167 35 V 0.648541 2.459280 36 V 0.706444 2.477404 37 V 0.740118 3.072951 38 V 0.942943 3.342374 39 V 0.995593 3.178417 40 V 0.999725 3.529792 41 V 1.035474 3.401170 42 V 1.043854 3.342647 43 V 1.093787 4.108474 44 V 1.118247 3.719018 45 V 1.211262 3.965134 46 V 1.261118 4.209558 47 V 1.272133 3.434301 48 V 1.299263 3.540656 49 V 1.320198 3.941260 50 V 1.346260 3.644624 51 V 1.356137 3.326456 52 V 1.364312 3.827644 53 V 1.417004 2.944499 54 V 1.443174 3.580177 55 V 1.535094 3.364391 56 V 1.658839 3.108178 57 V 1.661337 3.012502 58 V 1.675697 3.139897 59 V 1.730811 3.277502 60 V 1.779642 2.869961 61 V 1.806670 3.103752 62 V 1.827737 2.917169 63 V 1.834566 2.993867 64 V 1.854963 3.028465 65 V 1.886428 3.221124 66 V 1.904549 3.123966 67 V 1.933663 3.557874 68 V 1.991247 3.857054 69 V 2.049699 3.841064 70 V 2.092371 4.400379 71 V 2.107761 3.837096 72 V 2.109430 3.816579 73 V 2.184901 4.144922 74 V 2.257224 3.795171 75 V 2.309056 3.994186 76 V 2.525647 4.075606 77 V 2.556061 3.993537 78 V 2.571503 4.070333 79 V 2.642372 4.019351 80 V 2.699329 4.245198 81 V 2.965264 5.588596 82 V 3.006621 5.551049 83 V 3.080964 6.227909 84 V 3.111789 6.266789 85 V 3.463854 8.793351 86 V 3.884429 9.546365 87 V 3.924265 10.930385 88 V 4.133610 11.406278 89 V 4.472104 11.958614 90 V 4.893338 13.198710 Total kinetic energy from orbitals= 5.051166374987D+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) 1.99974 -14.49519 2 N 1 S Val( 2S) 1.54834 -0.72258 3 N 1 S Ryd( 3S) 0.00680 1.44762 4 N 1 S Ryd( 4S) 0.00010 3.92715 5 N 1 px Val( 2p) 0.95820 -0.28892 6 N 1 px Ryd( 3p) 0.00657 0.74647 7 N 1 py Val( 2p) 0.92812 -0.29457 8 N 1 py Ryd( 3p) 0.00587 0.72041 9 N 1 pz Val( 2p) 1.09003 -0.29951 10 N 1 pz Ryd( 3p) 0.00611 0.75052 11 N 1 dxy Ryd( 3d) 0.00281 2.27700 12 N 1 dxz Ryd( 3d) 0.00268 2.14589 13 N 1 dyz Ryd( 3d) 0.00234 2.00708 14 N 1 dx2y2 Ryd( 3d) 0.00259 2.09941 15 N 1 dz2 Ryd( 3d) 0.00319 2.29259 16 N 2 S Cor( 1S) 1.99974 -14.49519 17 N 2 S Val( 2S) 1.54834 -0.72258 18 N 2 S Ryd( 3S) 0.00680 1.44762 19 N 2 S Ryd( 4S) 0.00010 3.92715 20 N 2 px Val( 2p) 0.95820 -0.28892 21 N 2 px Ryd( 3p) 0.00657 0.74647 22 N 2 py Val( 2p) 0.92812 -0.29457 23 N 2 py Ryd( 3p) 0.00587 0.72041 24 N 2 pz Val( 2p) 1.09003 -0.29951 25 N 2 pz Ryd( 3p) 0.00611 0.75052 26 N 2 dxy Ryd( 3d) 0.00281 2.27700 27 N 2 dxz Ryd( 3d) 0.00268 2.14589 28 N 2 dyz Ryd( 3d) 0.00234 2.00708 29 N 2 dx2y2 Ryd( 3d) 0.00259 2.09941 30 N 2 dz2 Ryd( 3d) 0.00319 2.29259 31 F 3 S Cor( 1S) 1.99996 -24.55202 32 F 3 S Val( 2S) 1.89437 -1.31607 33 F 3 S Ryd( 3S) 0.00273 1.52339 34 F 3 S Ryd( 4S) 0.00010 3.46272 35 F 3 px Val( 2p) 1.85919 -0.44951 36 F 3 px Ryd( 3p) 0.00090 1.31801 37 F 3 py Val( 2p) 1.94232 -0.45205 38 F 3 py Ryd( 3p) 0.00092 1.25735 39 F 3 pz Val( 2p) 1.51651 -0.43696 40 F 3 pz Ryd( 3p) 0.00039 1.46108 41 F 3 dxy Ryd( 3d) 0.00042 1.92610 42 F 3 dxz Ryd( 3d) 0.00151 2.30927 43 F 3 dyz Ryd( 3d) 0.00114 2.00316 44 F 3 dx2y2 Ryd( 3d) 0.00036 1.95358 45 F 3 dz2 Ryd( 3d) 0.00165 2.26115 46 F 4 S Cor( 1S) 1.99996 -24.55817 47 F 4 S Val( 2S) 1.89124 -1.31920 48 F 4 S Ryd( 3S) 0.00216 1.57098 49 F 4 S Ryd( 4S) 0.00012 3.47555 50 F 4 px Val( 2p) 1.56742 -0.44420 51 F 4 px Ryd( 3p) 0.00028 1.43873 52 F 4 py Val( 2p) 1.79489 -0.45414 53 F 4 py Ryd( 3p) 0.00096 1.37403 54 F 4 pz Val( 2p) 1.95114 -0.45532 55 F 4 pz Ryd( 3p) 0.00055 1.22988 56 F 4 dxy Ryd( 3d) 0.00163 2.43583 57 F 4 dxz Ryd( 3d) 0.00095 1.95928 58 F 4 dyz Ryd( 3d) 0.00055 1.88162 59 F 4 dx2y2 Ryd( 3d) 0.00150 2.08304 60 F 4 dz2 Ryd( 3d) 0.00064 2.07307 61 F 5 S Cor( 1S) 1.99996 -24.55202 62 F 5 S Val( 2S) 1.89437 -1.31607 63 F 5 S Ryd( 3S) 0.00273 1.52339 64 F 5 S Ryd( 4S) 0.00010 3.46272 65 F 5 px Val( 2p) 1.85919 -0.44951 66 F 5 px Ryd( 3p) 0.00090 1.31801 67 F 5 py Val( 2p) 1.94232 -0.45205 68 F 5 py Ryd( 3p) 0.00092 1.25735 69 F 5 pz Val( 2p) 1.51651 -0.43696 70 F 5 pz Ryd( 3p) 0.00039 1.46108 71 F 5 dxy Ryd( 3d) 0.00042 1.92610 72 F 5 dxz Ryd( 3d) 0.00151 2.30927 73 F 5 dyz Ryd( 3d) 0.00114 2.00316 74 F 5 dx2y2 Ryd( 3d) 0.00036 1.95358 75 F 5 dz2 Ryd( 3d) 0.00165 2.26115 76 F 6 S Cor( 1S) 1.99996 -24.55817 77 F 6 S Val( 2S) 1.89124 -1.31920 78 F 6 S Ryd( 3S) 0.00216 1.57098 79 F 6 S Ryd( 4S) 0.00012 3.47555 80 F 6 px Val( 2p) 1.56742 -0.44420 81 F 6 px Ryd( 3p) 0.00028 1.43873 82 F 6 py Val( 2p) 1.79489 -0.45414 83 F 6 py Ryd( 3p) 0.00096 1.37403 84 F 6 pz Val( 2p) 1.95114 -0.45532 85 F 6 pz Ryd( 3p) 0.00055 1.22988 86 F 6 dxy Ryd( 3d) 0.00163 2.43583 87 F 6 dxz Ryd( 3d) 0.00095 1.95928 88 F 6 dyz Ryd( 3d) 0.00055 1.88162 89 F 6 dx2y2 Ryd( 3d) 0.00150 2.08304 90 F 6 dz2 Ryd( 3d) 0.00064 2.07307 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.43649 1.99974 4.52470 0.03907 6.56351 N 2 0.43649 1.99974 4.52470 0.03907 6.56351 F 3 -0.22248 1.99996 7.21240 0.01013 9.22248 F 4 -0.21400 1.99996 7.20470 0.00935 9.21400 F 5 -0.22248 1.99996 7.21240 0.01013 9.22248 F 6 -0.21400 1.99996 7.20470 0.00935 9.21400 ======================================================================= * Total * -0.00000 11.99932 37.88360 0.11709 50.00000 Natural Population -------------------------------------------------------- Core 11.99932 ( 99.9943% of 12) Valence 37.88360 ( 99.6937% of 38) Natural Minimal Basis 49.88291 ( 99.7658% of 50) Natural Rydberg Basis 0.11709 ( 0.2342% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.55)2p( 2.98)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.55)2p( 2.98)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( 5.31)3d( 0.01) F 5 [core]2S( 1.89)2p( 5.32)3d( 0.01) F 6 [core]2S( 1.89)2p( 5.31)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 49.51404 0.48596 6 5 0 14 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99932 ( 99.994% of 12) Valence Lewis 37.51473 ( 98.723% of 38) ================== ============================ Total Lewis 49.51404 ( 99.028% of 50) ----------------------------------------------------- Valence non-Lewis 0.41643 ( 0.833% of 50) Rydberg non-Lewis 0.06953 ( 0.139% of 50) ================== ============================ Total non-Lewis 0.48596 ( 0.972% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97899) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 18.99%)p 4.26( 80.81%)d 0.01( 0.20%) 0.0001 0.4351 -0.0238 -0.0016 -0.3401 0.0067 0.8273 0.0147 0.0861 -0.0205 -0.0303 -0.0069 0.0177 -0.0188 -0.0194 ( 50.00%) 0.7071* N 2 s( 18.99%)p 4.26( 80.81%)d 0.01( 0.20%) 0.0001 0.4351 -0.0238 -0.0016 0.3401 -0.0067 -0.8273 -0.0147 0.0861 -0.0205 -0.0303 0.0069 -0.0177 -0.0188 -0.0194 2. (1.98906) BD ( 1) N 1 - F 5 ( 35.93%) 0.5995* N 1 s( 12.72%)p 6.84( 86.96%)d 0.03( 0.32%) 0.0001 0.3547 -0.0373 0.0026 0.3573 0.0369 -0.1270 -0.0217 0.8504 0.0290 -0.0008 0.0222 -0.0040 0.0013 0.0517 ( 64.07%) 0.8004* F 5 s( 14.57%)p 5.85( 85.27%)d 0.01( 0.16%) 0.0000 0.3810 -0.0239 0.0024 -0.3927 0.0038 0.1189 0.0011 -0.8272 0.0049 -0.0052 0.0288 -0.0096 0.0060 0.0242 3. (1.98635) BD ( 1) N 1 - F 6 ( 35.97%) 0.5997* N 1 s( 12.98%)p 6.68( 86.69%)d 0.03( 0.33%) -0.0000 -0.3579 0.0411 -0.0023 0.7689 0.0249 0.5135 0.0409 -0.0977 0.0109 -0.0350 0.0204 0.0099 -0.0310 0.0253 ( 64.03%) 0.8002* F 6 s( 14.88%)p 5.71( 84.96%)d 0.01( 0.16%) -0.0000 -0.3851 0.0228 -0.0027 -0.7718 0.0061 -0.4996 0.0001 0.0653 0.0009 -0.0327 0.0009 0.0013 -0.0103 0.0209 4. (1.98906) BD ( 1) N 2 - F 3 ( 35.93%) 0.5995* N 2 s( 12.72%)p 6.84( 86.96%)d 0.03( 0.32%) 0.0001 0.3547 -0.0373 0.0026 -0.3573 -0.0369 0.1270 0.0217 0.8504 0.0290 -0.0008 -0.0222 0.0040 0.0013 0.0517 ( 64.07%) 0.8004* F 3 s( 14.57%)p 5.85( 85.27%)d 0.01( 0.16%) 0.0000 0.3810 -0.0239 0.0024 0.3927 -0.0038 -0.1189 -0.0011 -0.8272 0.0049 -0.0052 -0.0288 0.0096 0.0060 0.0242 5. (1.98635) BD ( 1) N 2 - F 4 ( 35.97%) 0.5997* N 2 s( 12.98%)p 6.68( 86.69%)d 0.03( 0.33%) 0.0000 0.3579 -0.0411 0.0023 0.7689 0.0249 0.5135 0.0409 0.0977 -0.0109 0.0350 0.0204 0.0099 0.0310 -0.0253 ( 64.03%) 0.8002* F 4 s( 14.88%)p 5.71( 84.96%)d 0.01( 0.16%) 0.0000 0.3851 -0.0228 0.0027 -0.7718 0.0061 -0.4996 0.0001 -0.0653 -0.0009 0.0327 0.0009 0.0013 0.0103 -0.0209 6. (1.99974) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 7. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 8. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 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 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 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -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. (1.96786) LP ( 1) N 1 s( 55.61%)p 0.80( 44.35%)d 0.00( 0.05%) -0.0001 0.7454 0.0222 -0.0004 0.3983 -0.0175 -0.1743 -0.0012 -0.5034 0.0264 0.0059 0.0155 -0.0088 -0.0078 -0.0076 13. (1.96786) LP ( 1) N 2 s( 55.61%)p 0.80( 44.35%)d 0.00( 0.05%) -0.0001 0.7454 0.0222 -0.0004 -0.3983 0.0175 0.1743 0.0012 -0.5034 0.0264 0.0059 -0.0155 0.0088 -0.0078 -0.0076 14. (1.99610) LP ( 1) F 3 s( 80.01%)p 0.25( 19.98%)d 0.00( 0.00%) -0.0001 0.8945 0.0064 -0.0009 0.0369 0.0028 -0.0721 -0.0012 0.4396 -0.0041 -0.0019 -0.0023 0.0019 0.0012 -0.0048 15. (1.97261) LP ( 2) F 3 s( 5.40%)p17.51( 94.55%)d 0.01( 0.05%) -0.0001 0.2323 -0.0052 -0.0001 -0.7307 -0.0024 0.5561 0.0021 -0.3198 0.0011 0.0093 0.0098 -0.0097 -0.0055 0.0138 16. (1.94331) LP ( 3) F 3 s( 0.06%)p99.99( 99.88%)d 1.13( 0.06%) -0.0000 0.0236 0.0007 0.0002 -0.5565 0.0005 -0.8190 -0.0011 -0.1357 0.0002 -0.0070 0.0101 0.0189 -0.0100 0.0047 17. (1.99616) LP ( 1) F 4 s( 80.90%)p 0.24( 19.10%)d 0.00( 0.00%) -0.0001 0.8994 0.0062 -0.0009 0.3839 -0.0038 0.0744 -0.0027 0.1950 0.0004 0.0006 -0.0036 -0.0023 -0.0034 0.0000 18. (1.97262) LP ( 2) F 4 s( 4.05%)p23.68( 95.90%)d 0.01( 0.05%) -0.0001 0.2012 -0.0047 -0.0005 -0.3231 0.0008 0.7286 0.0031 -0.5690 -0.0015 -0.0084 0.0103 0.0080 0.0166 0.0024 19. (1.94380) LP ( 3) F 4 s( 0.20%)p99.99( 99.74%)d 0.31( 0.06%) -0.0000 0.0449 0.0001 0.0007 0.3885 0.0001 -0.4616 -0.0005 -0.7959 0.0001 0.0041 0.0152 0.0125 -0.0146 0.0015 20. (1.99610) LP ( 1) F 5 s( 80.01%)p 0.25( 19.98%)d 0.00( 0.00%) -0.0001 0.8945 0.0064 -0.0009 -0.0369 -0.0028 0.0721 0.0012 0.4396 -0.0041 -0.0019 0.0023 -0.0019 0.0012 -0.0048 21. (1.97261) LP ( 2) F 5 s( 5.40%)p17.51( 94.55%)d 0.01( 0.05%) -0.0001 0.2323 -0.0052 -0.0001 0.7307 0.0024 -0.5561 -0.0021 -0.3198 0.0011 0.0093 -0.0098 0.0097 -0.0055 0.0138 22. (1.94331) LP ( 3) F 5 s( 0.06%)p99.99( 99.88%)d 1.13( 0.06%) -0.0000 0.0236 0.0007 0.0002 0.5565 -0.0005 0.8190 0.0011 -0.1357 0.0002 -0.0070 -0.0101 -0.0189 -0.0100 0.0047 23. (1.99616) LP ( 1) F 6 s( 80.90%)p 0.24( 19.10%)d 0.00( 0.00%) -0.0001 0.8994 0.0062 -0.0009 -0.3839 0.0038 -0.0744 0.0027 0.1950 0.0004 0.0006 0.0036 0.0023 -0.0034 0.0000 24. (1.97262) LP ( 2) F 6 s( 4.05%)p23.68( 95.90%)d 0.01( 0.05%) -0.0001 0.2012 -0.0047 -0.0005 0.3231 -0.0008 -0.7286 -0.0031 -0.5690 -0.0015 -0.0084 -0.0103 -0.0080 0.0166 0.0024 25. (1.94380) LP ( 3) F 6 s( 0.20%)p99.99( 99.74%)d 0.31( 0.06%) -0.0000 0.0449 0.0001 0.0007 -0.3885 -0.0001 0.4616 0.0005 -0.7959 0.0001 0.0041 -0.0152 -0.0125 -0.0146 0.0015 26. (0.00753) RY*( 1) N 1 s( 0.04%)p99.99( 92.43%)d99.99( 7.53%) 0.0000 0.0117 0.0055 0.0151 -0.0450 0.7432 -0.0390 0.5859 -0.0214 0.1573 -0.1223 0.0119 -0.0999 -0.1972 0.1065 27. (0.00658) RY*( 2) N 1 s( 5.07%)p15.83( 80.25%)d 2.90( 14.68%) 0.0000 0.0237 0.2233 0.0157 0.0220 -0.3038 -0.0315 0.4832 0.0467 -0.6878 -0.0200 -0.2433 -0.1686 -0.2222 -0.0972 28. (0.00432) RY*( 3) N 1 s( 61.60%)p 0.29( 18.05%)d 0.33( 20.35%) -0.0000 0.0194 0.7843 0.0226 -0.0273 0.2601 0.0083 -0.3149 0.0095 -0.1127 -0.1195 -0.2018 -0.0465 0.2325 0.3038 29. (0.00240) RY*( 4) N 1 s( 3.17%)p 2.64( 8.36%)d27.95( 88.47%) -0.0000 0.0051 0.1535 -0.0897 -0.0043 -0.0846 0.0048 0.1363 0.0106 0.2403 0.5458 -0.4046 0.5616 -0.2853 0.1622 30. (0.00205) RY*( 5) N 1 s( 1.73%)p16.71( 28.98%)d39.95( 69.29%) 0.0000 0.0067 0.0322 0.1275 0.0080 0.2660 -0.0035 0.0280 -0.0057 -0.4670 0.3186 0.5322 0.4803 0.2566 -0.1082 31. (0.00128) RY*( 6) N 1 s( 3.95%)p 9.86( 39.00%)d14.43( 57.05%) 0.0000 0.0085 0.1932 -0.0462 -0.0039 -0.2723 -0.0133 0.4734 0.0309 0.3010 -0.3361 -0.0186 0.3120 0.5680 -0.1928 32. (0.00073) RY*( 7) N 1 s( 8.69%)p 1.42( 12.30%)d 9.09( 79.01%) -0.0000 -0.0006 0.2892 0.0571 -0.0556 -0.3025 -0.0226 0.0640 0.0092 0.1542 -0.2786 0.5860 0.1522 -0.4987 0.3117 33. (0.00037) RY*( 8) N 1 s( 19.97%)p 0.41( 8.25%)d 3.59( 71.78%) -0.0000 -0.0033 0.4221 0.1466 -0.0015 0.0084 0.0158 -0.0006 0.0486 0.2825 0.3335 0.1770 -0.2876 -0.1506 -0.6855 34. (0.00008) RY*( 9) N 1 s( 6.67%)p 1.98( 13.21%)d12.01( 80.12%) 35. (0.00002) RY*(10) N 1 s( 88.82%)p 0.00( 0.37%)d 0.12( 10.81%) 36. (0.00753) RY*( 1) N 2 s( 0.04%)p99.99( 92.43%)d99.99( 7.53%) 0.0000 0.0117 0.0055 0.0151 0.0450 -0.7432 0.0390 -0.5859 -0.0214 0.1573 -0.1223 -0.0119 0.0999 -0.1972 0.1065 37. (0.00658) RY*( 2) N 2 s( 5.07%)p15.83( 80.25%)d 2.90( 14.68%) 0.0000 0.0237 0.2233 0.0157 -0.0220 0.3038 0.0315 -0.4832 0.0467 -0.6878 -0.0200 0.2433 0.1686 -0.2222 -0.0972 38. (0.00432) RY*( 3) N 2 s( 61.60%)p 0.29( 18.05%)d 0.33( 20.35%) -0.0000 0.0194 0.7843 0.0226 0.0273 -0.2601 -0.0083 0.3149 0.0095 -0.1127 -0.1195 0.2018 0.0465 0.2325 0.3038 39. (0.00240) RY*( 4) N 2 s( 3.17%)p 2.64( 8.36%)d27.95( 88.47%) -0.0000 0.0051 0.1535 -0.0897 0.0043 0.0846 -0.0048 -0.1363 0.0106 0.2403 0.5458 0.4046 -0.5616 -0.2853 0.1622 40. (0.00205) RY*( 5) N 2 s( 1.73%)p16.71( 28.98%)d39.95( 69.29%) 0.0000 0.0067 0.0322 0.1275 -0.0080 -0.2660 0.0035 -0.0280 -0.0057 -0.4670 0.3186 -0.5322 -0.4803 0.2566 -0.1082 41. (0.00128) RY*( 6) N 2 s( 3.95%)p 9.86( 39.00%)d14.43( 57.05%) 0.0000 0.0085 0.1932 -0.0462 0.0039 0.2723 0.0133 -0.4734 0.0309 0.3010 -0.3361 0.0186 -0.3120 0.5680 -0.1928 42. (0.00073) RY*( 7) N 2 s( 8.69%)p 1.42( 12.30%)d 9.09( 79.01%) -0.0000 -0.0006 0.2892 0.0571 0.0556 0.3025 0.0226 -0.0640 0.0092 0.1542 -0.2786 -0.5860 -0.1522 -0.4987 0.3117 43. (0.00037) RY*( 8) N 2 s( 19.97%)p 0.41( 8.25%)d 3.59( 71.78%) -0.0000 -0.0033 0.4221 0.1466 0.0015 -0.0084 -0.0158 0.0006 0.0486 0.2825 0.3335 -0.1770 0.2876 -0.1506 -0.6855 44. (0.00008) RY*( 9) N 2 s( 6.67%)p 1.98( 13.21%)d12.01( 80.12%) 45. (0.00002) RY*(10) N 2 s( 88.82%)p 0.00( 0.37%)d 0.12( 10.81%) 46. (0.00368) RY*( 1) F 3 s( 59.09%)p 0.64( 37.67%)d 0.05( 3.24%) -0.0000 0.0023 0.7683 0.0256 0.0061 0.3990 0.0002 -0.4304 -0.0192 -0.1786 0.0323 0.0383 -0.0844 -0.0469 0.1433 47. (0.00064) RY*( 2) F 3 s( 10.03%)p 7.33( 73.57%)d 1.63( 16.40%) -0.0000 0.0011 0.1105 0.2969 -0.0041 -0.6249 0.0035 -0.3048 -0.0092 -0.5021 -0.1285 -0.1174 0.0543 -0.0184 -0.3611 48. (0.00038) RY*( 3) F 3 s( 5.13%)p 8.54( 43.83%)d 9.95( 51.04%) 0.0000 -0.0032 0.1641 0.1561 0.0085 -0.0518 0.0106 0.5241 0.0075 -0.4008 -0.1825 0.1302 0.4115 -0.2459 0.4800 49. (0.00018) RY*( 4) F 3 s( 6.42%)p 3.87( 24.80%)d10.72( 68.79%) -0.0000 0.0065 0.2381 -0.0863 -0.0012 0.3086 0.0089 0.3895 -0.0266 -0.0167 -0.1520 0.0411 0.3010 0.0621 -0.7541 50. (0.00012) RY*( 5) F 3 s( 1.59%)p12.96( 20.62%)d48.90( 77.79%) -0.0000 -0.0010 0.1252 0.0153 -0.0047 -0.0220 -0.0148 0.3641 -0.0013 -0.2701 0.7624 -0.3632 -0.2328 0.0956 -0.0359 51. (0.00007) RY*( 6) F 3 s( 10.10%)p 2.18( 21.99%)d 6.73( 67.92%) 52. (0.00006) RY*( 7) F 3 s( 23.79%)p 1.35( 32.06%)d 1.86( 44.15%) 53. (0.00002) RY*( 8) F 3 s( 18.56%)p 0.21( 3.93%)d 4.18( 77.51%) 54. (0.00001) RY*( 9) F 3 s( 18.36%)p 0.32( 5.96%)d 4.12( 75.68%) 55. (0.00000) RY*(10) F 3 s( 46.89%)p 0.77( 35.88%)d 0.37( 17.22%) 56. (0.00278) RY*( 1) F 4 s( 56.30%)p 0.64( 35.98%)d 0.14( 7.72%) 0.0000 0.0011 0.7499 0.0260 -0.0137 -0.1351 -0.0080 -0.5385 -0.0021 0.2266 -0.0004 0.1565 0.0373 0.2256 -0.0196 57. (0.00061) RY*( 2) F 4 s( 18.79%)p 3.76( 70.69%)d 0.56( 10.52%) -0.0000 0.0001 0.2430 0.3589 -0.0089 -0.3499 0.0037 -0.0222 -0.0030 -0.7641 0.0677 -0.0701 -0.0583 -0.2931 -0.0802 58. (0.00039) RY*( 3) F 4 s( 1.33%)p34.72( 46.20%)d39.43( 52.47%) -0.0000 -0.0021 0.1136 -0.0199 -0.0014 -0.4298 0.0061 0.4802 0.0154 0.2155 0.2429 0.5275 0.4003 -0.1418 -0.0843 59. (0.00020) RY*( 4) F 4 s( 5.00%)p 2.64( 13.17%)d16.37( 81.83%) -0.0000 -0.0057 -0.1465 0.1688 0.0257 0.0801 -0.0059 0.0759 0.0071 -0.3447 0.1260 0.2407 0.1215 0.8506 -0.0786 60. (0.00015) RY*( 5) F 4 s( 4.42%)p 8.50( 37.61%)d13.11( 57.97%) 0.0000 0.0018 0.2054 0.0450 -0.0033 -0.4207 -0.0106 0.4057 -0.0145 0.1849 0.0186 -0.6311 -0.1048 0.3198 0.2604 61. (0.00006) RY*( 6) F 4 s( 4.76%)p 2.06( 9.79%)d17.95( 85.45%) 62. (0.00001) RY*( 7) F 4 s( 83.82%)p 0.17( 14.34%)d 0.02( 1.84%) 63. (0.00001) RY*( 8) F 4 s( 24.90%)p 2.53( 62.97%)d 0.49( 12.12%) 64. (0.00001) RY*( 9) F 4 s( 0.22%)p22.84( 4.95%)d99.99( 94.83%) 65. (0.00001) RY*(10) F 4 s( 0.42%)p10.88( 4.60%)d99.99( 94.97%) 66. (0.00368) RY*( 1) F 5 s( 59.09%)p 0.64( 37.67%)d 0.05( 3.24%) -0.0000 0.0023 0.7683 0.0256 -0.0061 -0.3990 -0.0002 0.4304 -0.0192 -0.1786 0.0323 -0.0383 0.0844 -0.0469 0.1433 67. (0.00064) RY*( 2) F 5 s( 10.03%)p 7.33( 73.57%)d 1.63( 16.40%) -0.0000 0.0011 0.1105 0.2969 0.0041 0.6249 -0.0035 0.3048 -0.0092 -0.5021 -0.1285 0.1174 -0.0543 -0.0184 -0.3611 68. (0.00038) RY*( 3) F 5 s( 5.13%)p 8.54( 43.83%)d 9.95( 51.04%) 0.0000 -0.0032 0.1641 0.1561 -0.0085 0.0518 -0.0106 -0.5241 0.0075 -0.4008 -0.1825 -0.1302 -0.4115 -0.2459 0.4800 69. (0.00018) RY*( 4) F 5 s( 6.42%)p 3.87( 24.80%)d10.72( 68.79%) -0.0000 0.0065 0.2381 -0.0863 0.0012 -0.3086 -0.0089 -0.3895 -0.0266 -0.0167 -0.1520 -0.0411 -0.3010 0.0621 -0.7541 70. (0.00012) RY*( 5) F 5 s( 1.59%)p12.96( 20.62%)d48.90( 77.79%) -0.0000 -0.0010 0.1252 0.0153 0.0047 0.0220 0.0148 -0.3641 -0.0013 -0.2701 0.7624 0.3632 0.2328 0.0956 -0.0359 71. (0.00007) RY*( 6) F 5 s( 10.10%)p 2.18( 21.99%)d 6.73( 67.92%) 72. (0.00006) RY*( 7) F 5 s( 23.79%)p 1.35( 32.06%)d 1.86( 44.15%) 73. (0.00002) RY*( 8) F 5 s( 18.56%)p 0.21( 3.93%)d 4.18( 77.51%) 74. (0.00001) RY*( 9) F 5 s( 18.36%)p 0.32( 5.96%)d 4.12( 75.68%) 75. (0.00000) RY*(10) F 5 s( 46.89%)p 0.77( 35.88%)d 0.37( 17.22%) 76. (0.00278) RY*( 1) F 6 s( 56.30%)p 0.64( 35.98%)d 0.14( 7.72%) 0.0000 0.0011 0.7499 0.0260 0.0137 0.1351 0.0080 0.5385 -0.0021 0.2266 -0.0004 -0.1565 -0.0373 0.2256 -0.0196 77. (0.00061) RY*( 2) F 6 s( 18.79%)p 3.76( 70.69%)d 0.56( 10.52%) 0.0000 0.0001 0.2430 0.3589 0.0089 0.3499 -0.0037 0.0222 -0.0030 -0.7641 0.0677 0.0701 0.0583 -0.2931 -0.0802 78. (0.00039) RY*( 3) F 6 s( 1.33%)p34.72( 46.20%)d39.43( 52.47%) -0.0000 -0.0021 0.1136 -0.0199 0.0014 0.4298 -0.0061 -0.4802 0.0154 0.2155 0.2429 -0.5275 -0.4003 -0.1418 -0.0843 79. (0.00020) RY*( 4) F 6 s( 5.00%)p 2.64( 13.17%)d16.37( 81.83%) -0.0000 -0.0057 -0.1465 0.1688 -0.0257 -0.0801 0.0059 -0.0759 0.0071 -0.3447 0.1260 -0.2407 -0.1215 0.8506 -0.0786 80. (0.00015) RY*( 5) F 6 s( 4.42%)p 8.50( 37.61%)d13.11( 57.97%) 0.0000 0.0018 0.2054 0.0450 0.0033 0.4207 0.0106 -0.4057 -0.0145 0.1849 0.0186 0.6311 0.1048 0.3198 0.2604 81. (0.00006) RY*( 6) F 6 s( 4.76%)p 2.06( 9.79%)d17.95( 85.45%) 82. (0.00001) RY*( 7) F 6 s( 83.82%)p 0.17( 14.34%)d 0.02( 1.84%) 83. (0.00001) RY*( 8) F 6 s( 24.90%)p 2.53( 62.97%)d 0.49( 12.12%) 84. (0.00001) RY*( 9) F 6 s( 0.22%)p22.84( 4.95%)d99.99( 94.83%) 85. (0.00001) RY*(10) F 6 s( 0.42%)p10.88( 4.60%)d99.99( 94.97%) 86. (0.10299) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 18.99%)p 4.26( 80.81%)d 0.01( 0.20%) 0.0001 0.4351 -0.0238 -0.0016 -0.3401 0.0067 0.8273 0.0147 0.0861 -0.0205 -0.0303 -0.0069 0.0177 -0.0188 -0.0194 ( 50.00%) -0.7071* N 2 s( 18.99%)p 4.26( 80.81%)d 0.01( 0.20%) 0.0001 0.4351 -0.0238 -0.0016 0.3401 -0.0067 -0.8273 -0.0147 0.0861 -0.0205 -0.0303 0.0069 -0.0177 -0.0188 -0.0194 87. (0.08644) BD*( 1) N 1 - F 5 ( 64.07%) 0.8004* N 1 s( 12.72%)p 6.84( 86.96%)d 0.03( 0.32%) 0.0001 0.3547 -0.0373 0.0026 0.3573 0.0369 -0.1270 -0.0217 0.8504 0.0290 -0.0008 0.0222 -0.0040 0.0013 0.0517 ( 35.93%) -0.5995* F 5 s( 14.57%)p 5.85( 85.27%)d 0.01( 0.16%) 0.0000 0.3810 -0.0239 0.0024 -0.3927 0.0038 0.1189 0.0011 -0.8272 0.0049 -0.0052 0.0288 -0.0096 0.0060 0.0242 88. (0.07028) BD*( 1) N 1 - F 6 ( 64.03%) 0.8002* N 1 s( 12.98%)p 6.68( 86.69%)d 0.03( 0.33%) -0.0000 -0.3579 0.0411 -0.0023 0.7689 0.0249 0.5135 0.0409 -0.0977 0.0109 -0.0350 0.0204 0.0099 -0.0310 0.0253 ( 35.97%) -0.5997* F 6 s( 14.88%)p 5.71( 84.96%)d 0.01( 0.16%) -0.0000 -0.3851 0.0228 -0.0027 -0.7718 0.0061 -0.4996 0.0001 0.0653 0.0009 -0.0327 0.0009 0.0013 -0.0103 0.0209 89. (0.08644) BD*( 1) N 2 - F 3 ( 64.07%) 0.8004* N 2 s( 12.72%)p 6.84( 86.96%)d 0.03( 0.32%) 0.0001 0.3547 -0.0373 0.0026 -0.3573 -0.0369 0.1270 0.0217 0.8504 0.0290 -0.0008 -0.0222 0.0040 0.0013 0.0517 ( 35.93%) -0.5995* F 3 s( 14.57%)p 5.85( 85.27%)d 0.01( 0.16%) 0.0000 0.3810 -0.0239 0.0024 0.3927 -0.0038 -0.1189 -0.0011 -0.8272 0.0049 -0.0052 -0.0288 0.0096 0.0060 0.0242 90. (0.07028) BD*( 1) N 2 - F 4 ( 64.03%) 0.8002* N 2 s( 12.98%)p 6.68( 86.69%)d 0.03( 0.33%) 0.0000 0.3579 -0.0411 0.0023 0.7689 0.0249 0.5135 0.0409 0.0977 -0.0109 0.0350 0.0204 0.0099 0.0310 -0.0253 ( 35.97%) -0.5997* F 4 s( 14.88%)p 5.71( 84.96%)d 0.01( 0.16%) 0.0000 0.3851 -0.0228 0.0027 -0.7718 0.0061 -0.4996 0.0001 -0.0653 -0.0009 0.0327 0.0009 0.0013 0.0103 -0.0209 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 ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 112.5 85.9 111.6 4.2 85.9 291.6 4.2 2. BD ( 1) N 1 - F 5 26.4 343.0 25.6 339.3 1.8 -- -- -- 3. BD ( 1) N 1 - F 6 86.1 213.1 84.9 214.9 2.2 -- -- -- 4. BD ( 1) N 2 - F 3 26.4 163.0 25.6 159.3 1.8 -- -- -- 5. BD ( 1) N 2 - F 4 86.1 33.1 84.9 34.9 2.2 -- -- -- 12. LP ( 1) N 1 -- -- 138.7 335.3 -- -- -- -- 13. LP ( 1) N 2 -- -- 138.7 155.3 -- -- -- -- 15. LP ( 2) F 3 -- -- 109.1 142.7 -- -- -- -- 16. LP ( 3) F 3 -- -- 97.8 235.9 -- -- -- -- 18. LP ( 2) F 4 -- -- 125.5 113.8 -- -- -- -- 19. LP ( 3) F 4 -- -- 142.8 310.1 -- -- -- -- 21. LP ( 2) F 5 -- -- 109.1 322.7 -- -- -- -- 22. LP ( 3) F 5 -- -- 97.8 55.9 -- -- -- -- 24. LP ( 2) F 6 -- -- 125.5 293.8 -- -- -- -- 25. LP ( 3) F 6 -- -- 142.8 130.1 -- -- -- -- 86. BD*( 1) N 1 - N 2 90.0 112.5 85.9 111.6 4.2 85.9 291.6 4.2 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 2.28 2.56 0.068 1. BD ( 1) N 1 - N 2 / 56. RY*( 1) F 4 1.90 2.66 0.064 1. BD ( 1) N 1 - N 2 / 66. RY*( 1) F 5 2.28 2.56 0.068 1. BD ( 1) N 1 - N 2 / 76. RY*( 1) F 6 1.90 2.66 0.064 1. BD ( 1) N 1 - N 2 / 87. BD*( 1) N 1 - F 5 0.74 0.88 0.023 1. BD ( 1) N 1 - N 2 / 88. BD*( 1) N 1 - F 6 1.16 0.88 0.029 1. BD ( 1) N 1 - N 2 / 89. BD*( 1) N 2 - F 3 0.74 0.88 0.023 1. BD ( 1) N 1 - N 2 / 90. BD*( 1) N 2 - F 4 1.16 0.88 0.029 2. BD ( 1) N 1 - F 5 / 37. RY*( 2) N 2 0.58 1.92 0.030 2. BD ( 1) N 1 - F 5 / 86. BD*( 1) N 1 - N 2 0.83 1.01 0.026 2. BD ( 1) N 1 - F 5 / 88. BD*( 1) N 1 - F 6 1.61 0.96 0.036 2. BD ( 1) N 1 - F 5 / 89. BD*( 1) N 2 - F 3 0.65 0.95 0.023 3. BD ( 1) N 1 - F 6 / 26. RY*( 1) N 1 0.50 1.79 0.027 3. BD ( 1) N 1 - F 6 / 87. BD*( 1) N 1 - F 5 1.68 0.96 0.037 3. BD ( 1) N 1 - F 6 / 90. BD*( 1) N 2 - F 4 2.16 0.97 0.041 4. BD ( 1) N 2 - F 3 / 27. RY*( 2) N 1 0.58 1.92 0.030 4. BD ( 1) N 2 - F 3 / 86. BD*( 1) N 1 - N 2 0.83 1.01 0.026 4. BD ( 1) N 2 - F 3 / 87. BD*( 1) N 1 - F 5 0.65 0.95 0.023 4. BD ( 1) N 2 - F 3 / 90. BD*( 1) N 2 - F 4 1.61 0.96 0.036 5. BD ( 1) N 2 - F 4 / 36. RY*( 1) N 2 0.50 1.79 0.027 5. BD ( 1) N 2 - F 4 / 88. BD*( 1) N 1 - F 6 2.16 0.97 0.041 5. BD ( 1) N 2 - F 4 / 89. BD*( 1) N 2 - F 3 1.68 0.96 0.037 6. CR ( 1) N 1 / 87. BD*( 1) N 1 - F 5 0.56 14.54 0.082 6. CR ( 1) N 1 / 88. BD*( 1) N 1 - F 6 0.51 14.54 0.078 7. CR ( 1) N 2 / 89. BD*( 1) N 2 - F 3 0.56 14.54 0.082 7. CR ( 1) N 2 / 90. BD*( 1) N 2 - F 4 0.51 14.54 0.078 8. CR ( 1) F 3 / 37. RY*( 2) N 2 1.22 25.56 0.158 9. CR ( 1) F 4 / 36. RY*( 1) N 2 1.45 25.43 0.172 10. CR ( 1) F 5 / 27. RY*( 2) N 1 1.22 25.56 0.158 11. CR ( 1) F 6 / 26. RY*( 1) N 1 1.45 25.43 0.172 12. LP ( 1) N 1 / 39. RY*( 4) N 2 0.77 2.45 0.039 12. LP ( 1) N 1 / 89. BD*( 1) N 2 - F 3 5.22 0.62 0.051 12. LP ( 1) N 1 / 90. BD*( 1) N 2 - F 4 0.55 0.62 0.017 13. LP ( 1) N 2 / 29. RY*( 4) N 1 0.77 2.45 0.039 13. LP ( 1) N 2 / 87. BD*( 1) N 1 - F 5 5.22 0.62 0.051 13. LP ( 1) N 2 / 88. BD*( 1) N 1 - F 6 0.55 0.62 0.017 14. LP ( 1) F 3 / 37. RY*( 2) N 2 3.03 2.16 0.072 15. LP ( 2) F 3 / 39. RY*( 4) N 2 1.11 2.37 0.046 15. LP ( 2) F 3 / 86. BD*( 1) N 1 - N 2 5.53 0.59 0.052 15. LP ( 2) F 3 / 90. BD*( 1) N 2 - F 4 1.18 0.54 0.023 16. LP ( 3) F 3 / 36. RY*( 1) N 2 0.77 1.32 0.029 16. LP ( 3) F 3 / 40. RY*( 5) N 2 0.98 2.14 0.041 16. LP ( 3) F 3 / 86. BD*( 1) N 1 - N 2 2.36 0.55 0.032 16. LP ( 3) F 3 / 90. BD*( 1) N 2 - F 4 12.00 0.50 0.069 17. LP ( 1) F 4 / 36. RY*( 1) N 2 3.46 2.03 0.075 18. LP ( 2) F 4 / 36. RY*( 1) N 2 0.72 1.36 0.028 18. LP ( 2) F 4 / 86. BD*( 1) N 1 - N 2 4.81 0.59 0.048 18. LP ( 2) F 4 / 88. BD*( 1) N 1 - F 6 0.90 0.54 0.020 18. LP ( 2) F 4 / 89. BD*( 1) N 2 - F 3 0.98 0.53 0.021 19. LP ( 3) F 4 / 37. RY*( 2) N 2 1.11 1.47 0.036 19. LP ( 3) F 4 / 40. RY*( 5) N 2 0.67 2.14 0.034 19. LP ( 3) F 4 / 86. BD*( 1) N 1 - N 2 1.55 0.56 0.026 19. LP ( 3) F 4 / 88. BD*( 1) N 1 - F 6 0.98 0.50 0.020 19. LP ( 3) F 4 / 89. BD*( 1) N 2 - F 3 12.27 0.50 0.071 20. LP ( 1) F 5 / 27. RY*( 2) N 1 3.03 2.16 0.072 21. LP ( 2) F 5 / 29. RY*( 4) N 1 1.11 2.37 0.046 21. LP ( 2) F 5 / 86. BD*( 1) N 1 - N 2 5.53 0.59 0.052 21. LP ( 2) F 5 / 88. BD*( 1) N 1 - F 6 1.18 0.54 0.023 22. LP ( 3) F 5 / 26. RY*( 1) N 1 0.77 1.32 0.029 22. LP ( 3) F 5 / 30. RY*( 5) N 1 0.98 2.14 0.041 22. LP ( 3) F 5 / 86. BD*( 1) N 1 - N 2 2.36 0.55 0.032 22. LP ( 3) F 5 / 88. BD*( 1) N 1 - F 6 12.00 0.50 0.069 23. LP ( 1) F 6 / 26. RY*( 1) N 1 3.46 2.03 0.075 24. LP ( 2) F 6 / 26. RY*( 1) N 1 0.72 1.36 0.028 24. LP ( 2) F 6 / 86. BD*( 1) N 1 - N 2 4.81 0.59 0.048 24. LP ( 2) F 6 / 87. BD*( 1) N 1 - F 5 0.98 0.53 0.021 24. LP ( 2) F 6 / 90. BD*( 1) N 2 - F 4 0.90 0.54 0.020 25. LP ( 3) F 6 / 27. RY*( 2) N 1 1.11 1.47 0.036 25. LP ( 3) F 6 / 30. RY*( 5) N 1 0.67 2.14 0.034 25. LP ( 3) F 6 / 86. BD*( 1) N 1 - N 2 1.55 0.56 0.026 25. LP ( 3) F 6 / 87. BD*( 1) N 1 - F 5 12.27 0.50 0.071 25. LP ( 3) F 6 / 90. BD*( 1) N 2 - F 4 0.98 0.50 0.020 86. BD*( 1) N 1 - N 2 / 28. RY*( 3) N 1 1.36 1.32 0.164 86. BD*( 1) N 1 - N 2 / 38. RY*( 3) N 2 1.36 1.32 0.164 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4N2) 1. BD ( 1) N 1 - N 2 1.97899 -0.83322 46(v),66(v),56(v),76(v) 88(g),90(g),87(g),89(g) 2. BD ( 1) N 1 - F 5 1.98906 -0.90983 88(g),86(g),89(v),37(v) 3. BD ( 1) N 1 - F 6 1.98635 -0.91997 90(v),87(g) 4. BD ( 1) N 2 - F 3 1.98906 -0.90983 90(g),86(g),87(v),27(v) 5. BD ( 1) N 2 - F 4 1.98635 -0.91997 88(v),89(g) 6. CR ( 1) N 1 1.99974 -14.49513 87(g),88(g) 7. CR ( 1) N 2 1.99974 -14.49513 89(g),90(g) 8. CR ( 1) F 3 1.99996 -24.55237 37(v) 9. CR ( 1) F 4 1.99996 -24.55849 36(v) 10. CR ( 1) F 5 1.99996 -24.55237 27(v) 11. CR ( 1) F 6 1.99996 -24.55849 26(v) 12. LP ( 1) N 1 1.96786 -0.57367 89(v),39(v),90(v) 13. LP ( 1) N 2 1.96786 -0.57367 87(v),29(v),88(v) 14. LP ( 1) F 3 1.99610 -1.15142 37(v) 15. LP ( 2) F 3 1.97261 -0.49715 86(v),90(v),39(v) 16. LP ( 3) F 3 1.94331 -0.45227 90(v),86(v),40(v),36(v) 17. LP ( 1) F 4 1.99616 -1.16242 36(v) 18. LP ( 2) F 4 1.97262 -0.49083 86(v),89(v),88(r),36(v) 19. LP ( 3) F 4 1.94380 -0.45822 89(v),86(v),37(v),88(r) 40(v) 20. LP ( 1) F 5 1.99610 -1.15142 27(v) 21. LP ( 2) F 5 1.97261 -0.49715 86(v),88(v),29(v) 22. LP ( 3) F 5 1.94331 -0.45227 88(v),86(v),30(v),26(v) 23. LP ( 1) F 6 1.99616 -1.16242 26(v) 24. LP ( 2) F 6 1.97262 -0.49083 86(v),87(v),90(r),26(v) 25. LP ( 3) F 6 1.94380 -0.45822 87(v),86(v),27(v),90(r) 30(v) 26. RY*( 1) N 1 0.00753 0.86861 27. RY*( 2) N 1 0.00658 1.00770 28. RY*( 3) N 1 0.00432 1.41638 29. RY*( 4) N 1 0.00240 1.87736 30. RY*( 5) N 1 0.00205 1.68325 31. RY*( 6) N 1 0.00128 1.38131 32. RY*( 7) N 1 0.00073 2.04960 33. RY*( 8) N 1 0.00037 2.02374 34. RY*( 9) N 1 0.00008 2.20311 35. RY*( 10) N 1 0.00002 3.86989 36. RY*( 1) N 2 0.00753 0.86861 37. RY*( 2) N 2 0.00658 1.00770 38. RY*( 3) N 2 0.00432 1.41638 39. RY*( 4) N 2 0.00240 1.87736 40. RY*( 5) N 2 0.00205 1.68325 41. RY*( 6) N 2 0.00128 1.38131 42. RY*( 7) N 2 0.00073 2.04960 43. RY*( 8) N 2 0.00037 2.02374 44. RY*( 9) N 2 0.00008 2.20311 45. RY*( 10) N 2 0.00002 3.86989 46. RY*( 1) F 3 0.00368 1.72671 47. RY*( 2) F 3 0.00064 1.51254 48. RY*( 3) F 3 0.00038 1.77726 49. RY*( 4) F 3 0.00018 1.84501 50. RY*( 5) F 3 0.00012 1.89471 51. RY*( 6) F 3 0.00007 1.74281 52. RY*( 7) F 3 0.00006 1.71548 53. RY*( 8) F 3 0.00002 2.54530 54. RY*( 9) F 3 0.00001 2.24921 55. RY*( 10) F 3 0.00000 2.46434 56. RY*( 1) F 4 0.00278 1.82709 57. RY*( 2) F 4 0.00061 1.58957 58. RY*( 3) F 4 0.00039 1.66751 59. RY*( 4) F 4 0.00020 2.01614 60. RY*( 5) F 4 0.00015 1.77041 61. RY*( 6) F 4 0.00006 1.73455 62. RY*( 7) F 4 0.00001 3.26782 63. RY*( 8) F 4 0.00001 1.26502 64. RY*( 9) F 4 0.00001 2.29618 65. RY*( 10) F 4 0.00001 2.08557 66. RY*( 1) F 5 0.00368 1.72671 67. RY*( 2) F 5 0.00064 1.51254 68. RY*( 3) F 5 0.00038 1.77726 69. RY*( 4) F 5 0.00018 1.84501 70. RY*( 5) F 5 0.00012 1.89471 71. RY*( 6) F 5 0.00007 1.74281 72. RY*( 7) F 5 0.00006 1.71548 73. RY*( 8) F 5 0.00002 2.54530 74. RY*( 9) F 5 0.00001 2.24921 75. RY*( 10) F 5 0.00000 2.46434 76. RY*( 1) F 6 0.00278 1.82709 77. RY*( 2) F 6 0.00061 1.58957 78. RY*( 3) F 6 0.00039 1.66751 79. RY*( 4) F 6 0.00020 2.01614 80. RY*( 5) F 6 0.00015 1.77041 81. RY*( 6) F 6 0.00006 1.73455 82. RY*( 7) F 6 0.00001 3.26782 83. RY*( 8) F 6 0.00001 1.26502 84. RY*( 9) F 6 0.00001 2.29618 85. RY*( 10) F 6 0.00001 2.08557 86. BD*( 1) N 1 - N 2 0.10299 0.09709 28(g),38(g) 87. BD*( 1) N 1 - F 5 0.08644 0.04299 88. BD*( 1) N 1 - F 6 0.07028 0.04624 89. BD*( 1) N 2 - F 3 0.08644 0.04299 90. BD*( 1) N 2 - F 4 0.07028 0.04624 ------------------------------- Total Lewis 49.51404 ( 99.0281%) Valence non-Lewis 0.41643 ( 0.8329%) Rydberg non-Lewis 0.06953 ( 0.1391%) ------------------------------- 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\18-Aug-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\N2 F4\\0,1\N\N,1,1.475749046\F,2,1.390170547,1,106.4503307\F,2,1.38529891 8,1,100.5971003,3,107.0127486,0\F,1,1.390170547,2,106.4503307,3,-41.96 733591,0\F,1,1.385298918,2,100.5971003,3,65.04541267,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-508.5519635\RMSD=4.850e-09\Dipole=-0.0454181, -0.0174195,0.\Quadrupole=0.0452004,0.0488528,-0.0940533,-0.0016424,-0. 0437063,0.1139558\PG=C02 [X(F4N2)]\\@ The archive entry for this job was punched. A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 18 13:32:38 2020.