Entering Link 1 = C:\G09W\l1.exe PID= 4900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\IF5\IF5_MO.chk ----------------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=cards ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I -0.27324 0.00023 0. F 0.0139 1.85881 0. F 0.0144 -1.85808 0. F 0.0139 -0.00142 1.85817 F 1.55299 0.00074 0. F 0.0139 -0.00142 -1.85817 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.273241 0.000234 0.000000 2 9 0 0.013900 1.858807 0.000000 3 9 0 0.014395 -1.858080 0.000000 4 9 0 0.013900 -0.001423 1.858168 5 9 0 1.552989 0.000741 0.000000 6 9 0 0.013900 -0.001423 -1.858168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.880623 0.000000 3 F 1.880442 3.716887 0.000000 4 F 1.880223 2.629305 2.626778 0.000000 5 F 1.826230 2.412717 2.412983 2.412797 0.000000 6 F 1.880223 2.629305 2.626778 3.716336 2.412797 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.273241 0.000234 0.000000 2 9 0 0.013900 1.858807 0.000000 3 9 0 0.014395 -1.858080 0.000000 4 9 0 0.013900 -0.001423 1.858168 5 9 0 1.552989 0.000741 0.000000 6 9 0 0.013900 -0.001423 -1.858168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7108500 2.7102827 1.9257754 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 9 No pseudopotential on this center. ====================================================================================================== There are 50 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 152 primitive gaussians, 83 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 248.5382772545 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T NBF= 50 28 NBsUse= 78 1.00D-06 NBFU= 50 28 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=7073680. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -510.361971038 A.U. after 14 cycles Convg = 0.2467D-08 -V/T = 2.0191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.73117 -24.71077 -24.71072 -24.71070 -24.71062 Alpha occ. eigenvalues -- -1.28131 -1.20696 -1.20682 -1.19876 -1.17986 Alpha occ. eigenvalues -- -0.80609 -0.58950 -0.58945 -0.57841 -0.47374 Alpha occ. eigenvalues -- -0.47369 -0.46253 -0.46222 -0.44525 -0.43350 Alpha occ. eigenvalues -- -0.43343 -0.42979 -0.41270 -0.41265 -0.40932 Alpha occ. eigenvalues -- -0.36641 Alpha virt. eigenvalues -- -0.07734 -0.05426 -0.05415 0.30367 0.33047 Alpha virt. eigenvalues -- 0.33052 0.92915 0.92919 0.93862 1.13104 Alpha virt. eigenvalues -- 1.13829 1.17957 1.17958 1.18938 1.19680 Alpha virt. eigenvalues -- 1.26841 1.26844 1.28059 1.30506 1.33506 Alpha virt. eigenvalues -- 1.41804 1.41806 1.43425 1.48639 1.66790 Alpha virt. eigenvalues -- 1.66791 1.70415 1.71969 1.72223 1.72319 Alpha virt. eigenvalues -- 1.72326 1.73811 1.77178 1.77224 1.77227 Alpha virt. eigenvalues -- 1.78231 1.79681 1.80813 1.80820 1.81459 Alpha virt. eigenvalues -- 1.81853 1.82026 1.87908 1.87910 1.88609 Alpha virt. eigenvalues -- 1.89801 1.91090 1.91092 2.10508 2.10528 Alpha virt. eigenvalues -- 2.27569 11.63730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.73117 -24.71077 -24.71072 -24.71070 -24.71062 1 1 I 1S 0.00013 0.00000 0.00014 0.00016 0.00013 2 2S 0.00251 0.00000 0.00193 0.00217 0.00175 3 3PX 0.00084 0.00000 0.00028 0.00031 0.00025 4 3PY 0.00000 0.00000 0.00062 -0.00031 -0.00030 5 3PZ 0.00000 0.00076 0.00000 0.00000 0.00000 6 4PX 0.00175 0.00000 0.00072 0.00081 0.00065 7 4PY 0.00000 0.00000 0.00292 -0.00146 -0.00143 8 4PZ 0.00000 0.00356 0.00000 0.00000 0.00000 9 2 F 1S 0.00035 0.00000 0.88376 -0.29352 0.35022 10 2S 0.00021 0.00000 0.02338 -0.00761 0.00868 11 2PX -0.00005 0.00000 -0.00017 0.00009 0.00002 12 2PY -0.00004 0.00000 -0.00086 0.00023 -0.00026 13 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 14 3S -0.00067 0.00000 -0.00893 0.00252 -0.00201 15 3PX 0.00003 0.00000 0.00029 -0.00022 -0.00019 16 3PY 0.00037 0.00000 0.00162 -0.00017 0.00017 17 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 18 4D 0 0.00000 0.00000 0.00014 0.00005 0.00001 19 4D+1 0.00000 0.00005 0.00000 0.00000 0.00000 20 4D-1 0.00000 0.00016 0.00000 0.00000 0.00000 21 4D+2 0.00016 0.00000 0.00021 0.00005 0.00006 22 4D-2 -0.00005 0.00000 -0.00007 0.00005 0.00005 23 3 F 1S 0.00035 0.00000 -0.26976 0.28040 0.91566 24 2S 0.00021 0.00000 -0.00742 0.00771 0.02377 25 2PX -0.00005 0.00000 0.00013 -0.00006 -0.00013 26 2PY 0.00004 0.00000 -0.00028 0.00034 0.00082 27 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 28 3S -0.00067 0.00000 0.00343 -0.00363 -0.00807 29 3PX 0.00003 0.00000 -0.00038 0.00011 0.00014 30 3PY -0.00037 0.00000 0.00056 -0.00092 -0.00124 31 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 32 4D 0 0.00000 0.00000 -0.00001 0.00012 0.00009 33 4D+1 0.00000 0.00005 0.00000 0.00000 0.00000 34 4D-1 0.00000 -0.00016 0.00000 0.00000 0.00000 35 4D+2 0.00016 0.00000 0.00000 0.00015 0.00016 36 4D-2 0.00005 0.00000 -0.00009 0.00003 0.00003 37 4 F 1S 0.00035 0.70351 0.26082 0.64227 -0.11983 38 2S 0.00021 0.01878 0.00681 0.01650 -0.00286 39 2PX -0.00005 -0.00019 -0.00001 -0.00005 0.00002 40 2PY 0.00000 0.00000 0.00009 -0.00004 -0.00004 41 2PZ -0.00004 -0.00069 -0.00026 -0.00056 0.00004 42 3S -0.00067 -0.00754 -0.00242 -0.00523 0.00038 43 3PX 0.00003 0.00041 -0.00004 -0.00004 -0.00005 44 3PY 0.00000 0.00000 -0.00044 0.00022 0.00021 45 3PZ 0.00037 0.00133 0.00050 0.00079 0.00023 46 4D 0 -0.00013 -0.00015 -0.00012 -0.00015 -0.00010 47 4D+1 -0.00005 -0.00010 0.00001 0.00001 0.00001 48 4D-1 0.00000 0.00000 0.00013 -0.00007 -0.00006 49 4D+2 0.00008 -0.00002 -0.00001 0.00001 -0.00003 50 4D-2 0.00000 0.00000 0.00004 -0.00002 -0.00002 51 5 F 1S 0.99490 0.00000 -0.00037 -0.00042 -0.00034 52 2S 0.02605 0.00000 0.00024 0.00027 0.00021 53 2PX -0.00105 0.00000 -0.00003 -0.00003 -0.00003 54 2PY 0.00000 0.00000 -0.00002 0.00001 0.00001 55 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 56 3S -0.00927 0.00000 -0.00084 -0.00094 -0.00076 57 3PX 0.00170 0.00000 0.00039 0.00044 0.00035 58 3PY 0.00000 0.00000 -0.00017 0.00009 0.00008 59 3PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 60 4D 0 0.00015 0.00000 0.00007 0.00016 -0.00002 61 4D+1 0.00000 0.00004 0.00000 0.00000 0.00000 62 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 4D+2 -0.00027 0.00000 -0.00014 -0.00010 -0.00017 64 4D-2 0.00000 0.00000 0.00003 -0.00002 -0.00001 65 6 F 1S 0.00035 -0.70351 0.26082 0.64227 -0.11983 66 2S 0.00021 -0.01878 0.00681 0.01650 -0.00286 67 2PX -0.00005 0.00019 -0.00001 -0.00005 0.00002 68 2PY 0.00000 0.00000 0.00009 -0.00004 -0.00004 69 2PZ 0.00004 -0.00069 0.00026 0.00056 -0.00004 70 3S -0.00067 0.00754 -0.00242 -0.00523 0.00038 71 3PX 0.00003 -0.00041 -0.00004 -0.00004 -0.00005 72 3PY 0.00000 0.00000 -0.00044 0.00022 0.00021 73 3PZ -0.00037 0.00133 -0.00050 -0.00079 -0.00023 74 4D 0 -0.00013 0.00015 -0.00012 -0.00015 -0.00010 75 4D+1 0.00005 -0.00010 -0.00001 -0.00001 -0.00001 76 4D-1 0.00000 0.00000 -0.00013 0.00007 0.00006 77 4D+2 0.00008 0.00002 -0.00001 0.00001 -0.00003 78 4D-2 0.00000 0.00000 0.00004 -0.00002 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -1.28131 -1.20696 -1.20682 -1.19876 -1.17986 1 1 I 1S 0.13226 0.00000 -0.00008 -0.04158 0.00014 2 2S 0.16551 0.00000 -0.00011 -0.05877 0.00021 3 3PX 0.06695 0.00000 0.00010 0.04417 -0.00006 4 3PY -0.00004 0.00000 0.10574 -0.00019 -0.00012 5 3PZ 0.00000 0.10576 0.00000 0.00000 0.00000 6 4PX 0.00571 0.00000 -0.00002 -0.00847 0.00002 7 4PY -0.00001 0.00000 -0.00821 0.00001 0.00001 8 4PZ 0.00000 -0.00824 0.00000 0.00000 0.00000 9 2 F 1S -0.07177 0.00000 -0.16309 0.07943 -0.11979 10 2S 0.15340 0.00000 0.34052 -0.16695 0.25061 11 2PX -0.00213 0.00000 -0.00919 0.00796 -0.00548 12 2PY -0.03689 0.00000 -0.05182 0.02321 -0.02908 13 2PZ 0.00000 0.00475 0.00000 0.00000 0.00000 14 3S 0.15245 0.00000 0.39518 -0.18849 0.29455 15 3PX -0.00314 0.00000 -0.00939 0.00849 -0.00736 16 3PY -0.02185 0.00000 -0.05057 0.02499 -0.03778 17 3PZ 0.00000 0.00539 0.00000 0.00000 0.00000 18 4D 0 -0.00396 0.00000 -0.00769 0.00364 -0.00674 19 4D+1 0.00000 0.00005 0.00000 0.00000 0.00000 20 4D-1 0.00000 -0.00120 0.00000 0.00000 0.00000 21 4D+2 -0.00665 0.00000 -0.01286 0.00736 -0.01003 22 4D-2 0.00187 0.00000 0.00381 -0.00317 0.00312 23 3 F 1S -0.07182 0.00000 0.16306 0.07863 -0.12032 24 2S 0.15350 0.00000 -0.34046 -0.16528 0.25172 25 2PX -0.00215 0.00000 0.00923 0.00792 -0.00552 26 2PY 0.03693 0.00000 -0.05184 -0.02299 0.02924 27 2PZ 0.00000 0.00478 0.00000 0.00000 0.00000 28 3S 0.15254 0.00000 -0.39507 -0.18655 0.29585 29 3PX -0.00315 0.00000 0.00942 0.00845 -0.00741 30 3PY 0.02186 0.00000 -0.05057 -0.02474 0.03796 31 3PZ 0.00000 0.00541 0.00000 0.00000 0.00000 32 4D 0 -0.00397 0.00000 0.00770 0.00361 -0.00677 33 4D+1 0.00000 0.00005 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00120 0.00000 0.00000 0.00000 35 4D+2 -0.00665 0.00000 0.01286 0.00730 -0.01008 36 4D-2 -0.00187 0.00000 0.00383 0.00316 -0.00315 37 4 F 1S -0.07191 -0.16307 0.00036 0.07956 0.11962 38 2S 0.15371 0.34047 -0.00076 -0.16722 -0.25025 39 2PX 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0.00000 0.00000 0.00000 0.00000 78 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.46604 72 3PY 0.00000 0.45337 73 3PZ 0.00000 0.00000 0.39127 74 4D 0 0.00000 0.00000 0.00000 0.00392 75 4D+1 0.00000 0.00000 0.00000 0.00000 0.00223 76 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 77 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 78 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 76 4D-1 0.00211 77 4D+2 0.00000 0.00014 78 4D-2 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 I 1S 0.73495 2 2S 1.14253 3 3PX 0.82328 4 3PY 0.61727 5 3PZ 0.61712 6 4PX 0.27935 7 4PY 0.10890 8 4PZ 0.10882 9 2 F 1S 1.99723 10 2S 0.92764 11 2PX 1.16626 12 2PY 0.95581 13 2PZ 1.15512 14 3S 1.06434 15 3PX 0.78436 16 3PY 0.67359 17 3PZ 0.78240 18 4D 0 0.00203 19 4D+1 0.00014 20 4D-1 0.00320 21 4D+2 0.00548 22 4D-2 0.00330 23 3 F 1S 1.99723 24 2S 0.92763 25 2PX 1.16617 26 2PY 0.95577 27 2PZ 1.15529 28 3S 1.06434 29 3PX 0.78436 30 3PY 0.67356 31 3PZ 0.78244 32 4D 0 0.00204 33 4D+1 0.00014 34 4D-1 0.00320 35 4D+2 0.00548 36 4D-2 0.00331 37 4 F 1S 1.99723 38 2S 0.92762 39 2PX 1.16622 40 2PY 1.15519 41 2PZ 0.95587 42 3S 1.06434 43 3PX 0.78436 44 3PY 0.78241 45 3PZ 0.67357 46 4D 0 0.00717 47 4D+1 0.00331 48 4D-1 0.00320 49 4D+2 0.00035 50 4D-2 0.00014 51 5 F 1S 1.99725 52 2S 0.93163 53 2PX 0.91783 54 2PY 1.18170 55 2PZ 1.18169 56 3S 1.05855 57 3PX 0.63924 58 3PY 0.77830 59 3PZ 0.77830 60 4D 0 0.00315 61 4D+1 0.00411 62 4D-1 0.00014 63 4D+2 0.00796 64 4D-2 0.00411 65 6 F 1S 1.99723 66 2S 0.92762 67 2PX 1.16622 68 2PY 1.15519 69 2PZ 0.95587 70 3S 1.06434 71 3PX 0.78436 72 3PY 0.78241 73 3PZ 0.67357 74 4D 0 0.00717 75 4D+1 0.00331 76 4D-1 0.00320 77 4D+2 0.00035 78 4D-2 0.00014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 4.297443 0.017764 0.017821 0.017633 0.063912 0.017633 2 F 0.017764 9.536603 0.000274 -0.007155 -0.019425 -0.007155 3 F 0.017821 0.000274 9.536684 -0.007207 -0.019400 -0.007207 4 F 0.017633 -0.007155 -0.007207 9.536858 -0.019418 0.000274 5 F 0.063912 -0.019425 -0.019400 -0.019418 9.497698 -0.019418 6 F 0.017633 -0.007155 -0.007207 0.000274 -0.019418 9.536858 Mulliken atomic charges: 1 1 I 2.567794 2 F -0.520906 3 F -0.520965 4 F -0.520987 5 F -0.483949 6 F -0.520987 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.567794 2 F -0.520906 3 F -0.520965 4 F -0.520987 5 F -0.483949 6 F -0.520987 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 626.5366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1719 Y= 0.0038 Z= 0.0000 Tot= 3.1719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2230 YY= -48.7822 ZZ= -48.7767 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0376 YY= -2.5216 ZZ= -2.5160 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1421 YYY= -0.0022 ZZZ= 0.0000 XYY= -3.4675 XXY= 0.0006 XXZ= 0.0000 XZZ= -3.4655 YZZ= 0.0156 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.0287 YYYY= -263.0226 ZZZZ= -262.9327 XXXY= -0.0023 XXXZ= 0.0000 YYYX= 0.0027 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5140 XXZZ= -57.5030 YYZZ= -78.6324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.485382772545D+02 E-N=-1.711968286804D+03 KE= 5.007769896643D+02 Symmetry A' KE= 3.827932057553D+02 Symmetry A" KE= 1.179837839090D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.731171 37.160134 2 O -24.710767 37.158394 3 O -24.710722 37.159434 4 O -24.710703 37.161884 5 O -24.710619 37.162201 6 O -1.281310 2.942981 7 O -1.206955 3.674038 8 O -1.206822 3.674186 9 O -1.198759 3.869654 10 O -1.179859 3.966870 11 O -0.806088 1.919056 12 O -0.589499 2.346429 13 O -0.589448 2.345742 14 O -0.578409 2.099423 15 O -0.473740 2.950786 16 O -0.473690 2.950930 17 O -0.462533 2.903973 18 O -0.462224 3.179054 19 O -0.445250 3.128685 20 O -0.433499 3.167317 21 O -0.433434 3.167099 22 O -0.429791 3.208901 23 O -0.412704 3.407258 24 O -0.412648 3.407129 25 O -0.409320 3.383915 26 O -0.366415 2.893023 27 V -0.077342 2.769335 28 V -0.054264 2.493172 29 V -0.054153 2.492948 30 V 0.303675 1.136015 31 V 0.330473 1.317022 32 V 0.330515 1.317654 33 V 0.929146 4.595517 34 V 0.929194 4.595493 35 V 0.938624 4.632635 36 V 1.131042 4.677869 37 V 1.138290 4.667182 38 V 1.179573 4.644725 39 V 1.179585 4.644530 40 V 1.189380 4.917128 41 V 1.196795 4.659387 42 V 1.268408 4.545994 43 V 1.268443 4.546227 44 V 1.280589 4.706958 45 V 1.305059 4.714860 46 V 1.335059 5.131919 47 V 1.418038 4.414791 48 V 1.418056 4.415035 49 V 1.434249 4.418724 50 V 1.486387 4.695871 51 V 1.667902 3.198871 52 V 1.667906 3.200612 53 V 1.704151 2.787134 54 V 1.719685 2.817468 55 V 1.722225 2.816430 56 V 1.723191 3.405543 57 V 1.723262 3.399699 58 V 1.738109 2.925425 59 V 1.771776 2.778993 60 V 1.772244 3.244727 61 V 1.772267 3.245043 62 V 1.782309 2.910233 63 V 1.796805 2.898212 64 V 1.808126 2.866270 65 V 1.808196 2.865810 66 V 1.814588 2.833811 67 V 1.818529 2.825283 68 V 1.820256 2.937126 69 V 1.879083 3.579631 70 V 1.879099 3.578958 71 V 1.886086 3.474548 72 V 1.898010 3.065462 73 V 1.910904 3.513403 74 V 1.910922 3.514684 75 V 2.105075 3.895305 76 V 2.105284 3.896585 77 V 2.275688 4.440229 78 V 11.637304 3.007941 Total kinetic energy from orbitals= 5.007769896643D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 18618 in NPA, 24620 in NBO ( 33554280 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 I 1 S Val( 5S) 1.74575 -0.73862 2 I 1 S Ryd( 6S) 0.00168 11.05970 3 I 1 px Val( 5p) 1.02105 -0.33083 4 I 1 px Ryd( 6p) 0.00829 0.32503 5 I 1 py Val( 5p) 0.63177 -0.27164 6 I 1 py Ryd( 6p) 0.00857 0.37101 7 I 1 pz Val( 5p) 0.63151 -0.27153 8 I 1 pz Ryd( 6p) 0.00858 0.37100 9 F 2 S Cor( 1S) 1.99998 -24.52609 10 F 2 S Val( 2S) 1.95860 -1.31489 11 F 2 S Ryd( 3S) 0.00191 1.61887 12 F 2 px Val( 2p) 1.96374 -0.42956 13 F 2 px Ryd( 3p) 0.00042 1.19781 14 F 2 py Val( 2p) 1.70760 -0.44906 15 F 2 py Ryd( 3p) 0.00108 1.31291 16 F 2 pz Val( 2p) 1.95321 -0.42826 17 F 2 pz Ryd( 3p) 0.00053 1.19541 18 F 2 dxy Ryd( 3d) 0.00234 1.77364 19 F 2 dxz Ryd( 3d) 0.00010 1.80379 20 F 2 dyz Ryd( 3d) 0.00225 1.76217 21 F 2 dx2y2 Ryd( 3d) 0.00322 1.87367 22 F 2 dz2 Ryd( 3d) 0.00110 1.83439 23 F 3 S Cor( 1S) 1.99998 -24.52597 24 F 3 S Val( 2S) 1.95857 -1.31486 25 F 3 S Ryd( 3S) 0.00191 1.61895 26 F 3 px Val( 2p) 1.96365 -0.42950 27 F 3 px Ryd( 3p) 0.00042 1.19780 28 F 3 py Val( 2p) 1.70759 -0.44902 29 F 3 py Ryd( 3p) 0.00108 1.31298 30 F 3 pz Val( 2p) 1.95335 -0.42820 31 F 3 pz Ryd( 3p) 0.00053 1.19554 32 F 3 dxy Ryd( 3d) 0.00234 1.77368 33 F 3 dxz Ryd( 3d) 0.00010 1.80385 34 F 3 dyz Ryd( 3d) 0.00225 1.76217 35 F 3 dx2y2 Ryd( 3d) 0.00322 1.87376 36 F 3 dz2 Ryd( 3d) 0.00110 1.83452 37 F 4 S Cor( 1S) 1.99998 -24.52604 38 F 4 S Val( 2S) 1.95855 -1.31499 39 F 4 S Ryd( 3S) 0.00191 1.61896 40 F 4 px Val( 2p) 1.96370 -0.42962 41 F 4 px Ryd( 3p) 0.00042 1.19775 42 F 4 py Val( 2p) 1.95325 -0.42832 43 F 4 py Ryd( 3p) 0.00053 1.19541 44 F 4 pz Val( 2p) 1.70771 -0.44915 45 F 4 pz Ryd( 3p) 0.00108 1.31298 46 F 4 dxy Ryd( 3d) 0.00010 1.80372 47 F 4 dxz Ryd( 3d) 0.00234 1.77353 48 F 4 dyz Ryd( 3d) 0.00225 1.76204 49 F 4 dx2y2 Ryd( 3d) 0.00013 1.80837 50 F 4 dz2 Ryd( 3d) 0.00419 1.89975 51 F 5 S Cor( 1S) 1.99997 -24.53459 52 F 5 S Val( 2S) 1.95307 -1.34310 53 F 5 S Ryd( 3S) 0.00280 1.62688 54 F 5 px Val( 2p) 1.65495 -0.47242 55 F 5 px Ryd( 3p) 0.00140 1.31089 56 F 5 py Val( 2p) 1.96635 -0.44732 57 F 5 py Ryd( 3p) 0.00090 1.20419 58 F 5 pz Val( 2p) 1.96636 -0.44732 59 F 5 pz Ryd( 3p) 0.00090 1.20420 60 F 5 dxy Ryd( 3d) 0.00294 1.73804 61 F 5 dxz Ryd( 3d) 0.00294 1.73805 62 F 5 dyz Ryd( 3d) 0.00004 1.79018 63 F 5 dx2y2 Ryd( 3d) 0.00426 1.88338 64 F 5 dz2 Ryd( 3d) 0.00150 1.83297 65 F 6 S Cor( 1S) 1.99998 -24.52604 66 F 6 S Val( 2S) 1.95855 -1.31499 67 F 6 S Ryd( 3S) 0.00191 1.61896 68 F 6 px Val( 2p) 1.96370 -0.42962 69 F 6 px Ryd( 3p) 0.00042 1.19775 70 F 6 py Val( 2p) 1.95325 -0.42832 71 F 6 py Ryd( 3p) 0.00053 1.19541 72 F 6 pz Val( 2p) 1.70771 -0.44915 73 F 6 pz Ryd( 3p) 0.00108 1.31298 74 F 6 dxy Ryd( 3d) 0.00010 1.80372 75 F 6 dxz Ryd( 3d) 0.00234 1.77353 76 F 6 dyz Ryd( 3d) 0.00225 1.76204 77 F 6 dx2y2 Ryd( 3d) 0.00013 1.80837 78 F 6 dz2 Ryd( 3d) 0.00419 1.89975 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- I 1 2.94280 46.00000 4.03009 0.02712 50.05720 F 2 -0.59607 1.99998 7.58316 0.01293 9.59607 F 3 -0.59608 1.99998 7.58316 0.01294 9.59608 F 4 -0.59613 1.99998 7.58320 0.01295 9.59613 F 5 -0.55840 1.99997 7.54073 0.01770 9.55840 F 6 -0.59613 1.99998 7.58320 0.01295 9.59613 ======================================================================= * Total * 0.00000 55.99989 41.90353 0.09659 98.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99989 ( 99.9989% of 10) Valence 41.90353 ( 99.7703% of 42) Natural Minimal Basis 97.90341 ( 99.9014% of 98) Natural Rydberg Basis 0.09659 ( 0.0986% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- I 1 [core]5S( 1.75)5p( 2.28)6p( 0.03) F 2 [core]2S( 1.96)2p( 5.62)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.62)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.62)3d( 0.01) F 5 [core]2S( 1.95)2p( 5.59)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.62)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 96.83983 1.16017 5 3 0 18 2 3 0.56 2(2) 1.90 96.88301 1.11699 5 3 0 18 2 3 0.54 3(3) 1.90 96.88320 1.11680 5 3 0 18 2 3 0.54 4(4) 1.90 96.83983 1.16017 5 3 0 18 2 3 0.56 5(5) 1.90 96.88301 1.11699 5 3 0 18 2 3 0.54 6(6) 1.90 96.88320 1.11680 5 3 0 18 2 3 0.54 7(1) 1.80 96.88320 1.11680 5 3 0 18 2 3 0.54 8(2) 1.80 96.83983 1.16017 5 3 0 18 2 3 0.56 9(3) 1.80 96.88301 1.11699 5 3 0 18 2 3 0.54 10(4) 1.80 96.88320 1.11680 5 3 0 18 2 3 0.54 11(1) 1.70 96.88320 1.11680 5 3 0 18 2 3 0.54 12(2) 1.70 96.83983 1.16017 5 3 0 18 2 3 0.56 13(3) 1.70 96.88301 1.11699 5 3 0 18 2 3 0.54 14(4) 1.70 96.88320 1.11680 5 3 0 18 2 3 0.54 15(1) 1.60 95.91775 2.08225 5 0 0 21 0 3 0.56 16(2) 1.60 95.91775 2.08225 5 0 0 21 0 3 0.56 17(1) 1.50 95.91775 2.08225 5 0 0 21 0 3 0.56 18(2) 1.50 95.91775 2.08225 5 0 0 21 0 3 0.56 19(1) 1.90 96.88320 1.11680 5 3 0 18 2 3 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99989 ( 99.999% of 10) Valence Lewis 40.88332 ( 97.341% of 42) ================== ============================ Total Lewis 96.88320 ( 98.860% of 98) ----------------------------------------------------- Valence non-Lewis 1.06024 ( 1.082% of 98) Rydberg non-Lewis 0.05656 ( 0.058% of 98) ================== ============================ Total non-Lewis 1.11680 ( 1.140% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98094) BD ( 1) I 1 - F 3 ( 18.82%) 0.4338* I 1 s( 1.38%)p71.64( 98.62%) 0.1150 0.0235 0.2233 0.0532 -0.9633 0.0671 -0.0346 0.0024 ( 81.18%) 0.9010* F 3 s( 11.87%)p 7.41( 87.89%)d 0.02( 0.24%) 0.0000 0.3443 -0.0108 -0.1064 -0.0054 0.9314 0.0056 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0411 -0.0239 2. (1.98091) BD ( 1) I 1 - F 4 ( 18.81%) 0.4337* I 1 s( 1.37%)p71.91( 98.63%) -0.1147 -0.0235 -0.2233 -0.0532 -0.0340 0.0023 -0.9633 0.0671 ( 81.19%) 0.9011* F 4 s( 11.88%)p 7.40( 87.88%)d 0.02( 0.24%) 0.0000 -0.3445 0.0108 0.1058 0.0054 -0.0013 0.0000 0.9314 0.0056 0.0000 -0.0121 0.0001 -0.0001 -0.0476 3. (1.95811) BD ( 1) I 1 - F 5 ( 22.13%) 0.4704* I 1 s( 17.50%)p 4.71( 82.50%) -0.4180 -0.0181 -0.8340 0.0850 -0.2466 0.0172 0.2464 -0.0172 ( 77.87%) 0.8825* F 5 s( 11.71%)p 7.51( 87.97%)d 0.03( 0.32%) 0.0000 -0.3422 0.0007 0.9379 0.0029 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 0.0282 4. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99509) LP ( 1) I 1 s( 79.68%)p 0.26( 20.32%) 0.8926 -0.0073 -0.4501 -0.0257 0.0006 0.0000 -0.0004 0.0000 10. (1.99928) LP ( 1) F 2 s( 85.63%)p 0.17( 14.36%)d 0.00( 0.00%) 0.0000 0.9254 0.0040 0.2051 -0.0015 0.3185 -0.0104 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0014 0.0003 11. (1.96797) LP ( 2) F 2 s( 2.49%)p39.15( 97.40%)d 0.04( 0.11%) 0.0000 0.1577 0.0024 -0.9724 0.0012 0.1685 -0.0002 0.0000 0.0000 0.0311 0.0000 0.0000 0.0105 -0.0010 12. (1.95546) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0025 0.0000 -0.0065 -0.0331 0.0000 0.0000 13. (1.66988) LP ( 4) F 2 s( 11.86%)p 7.41( 87.89%)d 0.02( 0.25%) 0.0000 0.3440 -0.0143 -0.1057 -0.0060 -0.9315 -0.0087 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0418 -0.0246 14. (1.99928) LP ( 1) F 3 s( 85.64%)p 0.17( 14.36%)d 0.00( 0.00%) 0.0000 0.9254 0.0040 0.2047 -0.0015 -0.3187 0.0104 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0014 0.0003 15. (1.96792) LP ( 2) F 3 s( 2.47%)p39.48( 97.42%)d 0.04( 0.11%) 0.0000 0.1571 0.0025 -0.9725 0.0012 -0.1690 0.0002 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0105 -0.0010 16. (1.95560) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0025 0.0000 -0.0065 0.0331 0.0000 0.0000 17. (1.99928) LP ( 1) F 4 s( 85.61%)p 0.17( 14.38%)d 0.00( 0.00%) 0.0000 0.9253 0.0040 0.2051 -0.0015 -0.0002 0.0000 0.3189 -0.0104 0.0000 -0.0056 0.0000 -0.0010 0.0010 18. (1.96793) LP ( 2) F 4 s( 2.48%)p39.22( 97.41%)d 0.04( 0.11%) 0.0000 0.1576 0.0025 -0.9724 0.0012 0.0015 0.0000 0.1687 -0.0002 0.0000 0.0311 0.0000 0.0062 -0.0086 19. (1.95549) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0005 0.0000 -0.0016 0.0000 -0.9994 0.0025 -0.0010 0.0000 0.0065 0.0001 0.0331 0.0000 0.0001 20. (1.99924) LP ( 1) F 5 s( 88.24%)p 0.13( 11.76%)d 0.00( 0.00%) 0.0000 0.9393 0.0029 0.3428 -0.0114 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 21. (1.96915) LP ( 2) F 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0013 0.0000 -0.0376 0.0000 0.0000 0.0000 22. (1.96915) LP ( 3) F 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0002 0.0000 0.0002 0.0000 -0.9993 0.0013 0.0000 0.0000 0.0376 0.0000 0.0000 0.0000 0.0000 23. (1.99928) LP ( 1) F 6 s( 85.62%)p 0.17( 14.38%)d 0.00( 0.00%) 0.0000 0.9253 0.0040 0.2051 -0.0015 -0.0002 0.0000 -0.3188 0.0104 0.0000 0.0056 0.0000 -0.0010 0.0010 24. (1.96793) LP ( 2) F 6 s( 2.48%)p39.21( 97.41%)d 0.04( 0.11%) 0.0000 0.1576 0.0024 -0.9724 0.0012 0.0015 0.0000 -0.1686 0.0002 0.0000 -0.0311 0.0000 0.0062 -0.0086 25. (1.95549) LP ( 3) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0005 0.0000 -0.0016 0.0000 -0.9994 0.0025 0.0010 0.0000 0.0065 -0.0001 -0.0331 0.0000 0.0001 26. (1.66994) LP ( 4) F 6 s( 11.88%)p 7.40( 87.87%)d 0.02( 0.25%) 0.0000 0.3443 -0.0143 -0.1058 -0.0060 0.0013 0.0000 0.9314 0.0087 0.0000 -0.0127 0.0001 0.0004 0.0486 27. (0.01792) RY*( 1) I 1 s( 2.18%)p44.86( 97.82%) 0.0430 0.1413 0.0297 0.9365 0.0841 0.2078 -0.0841 -0.2070 28. (0.00924) RY*( 2) I 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0001 -0.0001 -0.0018 -0.0489 -0.7002 -0.0493 -0.7106 29. (0.00839) RY*( 3) I 1 s( 0.03%)p99.99( 99.97%) 0.0140 0.0115 0.0105 0.3003 -0.0256 -0.6792 0.0249 0.6685 30. (0.00058) RY*( 4) I 1 s( 97.86%)p 0.02( 2.14%) -0.0128 0.9892 -0.0336 -0.1384 0.0058 -0.0229 -0.0058 0.0231 31. (0.00219) RY*( 1) F 2 s( 68.21%)p 0.46( 31.63%)d 0.00( 0.16%) 0.0000 0.0084 0.8258 0.0016 0.1045 -0.0166 0.5524 0.0000 0.0000 0.0275 0.0000 0.0000 0.0158 0.0242 32. (0.00060) RY*( 2) F 2 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.9259 0.0000 0.0311 -0.3763 0.0000 0.0000 33. (0.00041) RY*( 3) F 2 s( 0.79%)p97.44( 76.95%)d28.18( 22.26%) 0.0000 -0.0071 0.0886 0.0094 -0.8768 0.0151 0.0189 0.0000 0.0000 0.3725 0.0000 0.0000 -0.2724 0.0983 34. (0.00016) RY*( 4) F 2 s( 12.43%)p 2.56( 31.77%)d 4.49( 55.80%) 0.0000 -0.0178 0.3521 0.0048 0.1850 0.0294 -0.5316 0.0000 0.0000 0.1819 0.0000 0.0000 -0.4668 -0.5541 35. (0.00006) RY*( 5) F 2 s( 10.72%)p 2.10( 22.53%)d 6.23( 66.76%) 36. (0.00004) RY*( 6) F 2 s( 1.51%)p11.74( 17.70%)d53.59( 80.79%) 37. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 11.98%)d 7.35( 88.02%) 38. (0.00001) RY*( 8) F 2 s( 6.37%)p 3.10( 19.75%)d11.59( 73.87%) 39. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 2.39%)d40.88( 97.61%) 40. (0.00223) RY*( 1) F 3 s( 67.95%)p 0.47( 31.89%)d 0.00( 0.16%) 0.0000 0.0068 0.8243 0.0020 0.1058 0.0123 -0.5546 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0186 0.0265 41. (0.00060) RY*( 2) F 3 s( 0.00%)p 1.00( 85.77%)d 0.17( 14.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.9261 0.0000 0.0310 0.3759 0.0000 0.0000 42. (0.00041) RY*( 3) F 3 s( 0.85%)p90.13( 76.74%)d26.32( 22.41%) 0.0000 -0.0069 0.0920 0.0094 -0.8756 -0.0147 -0.0188 0.0000 0.0000 -0.3740 0.0000 0.0000 -0.2739 0.0961 43. (0.00016) RY*( 4) F 3 s( 12.50%)p 2.51( 31.42%)d 4.49( 56.08%) 0.0000 -0.0173 0.3531 0.0049 0.1904 -0.0282 0.5264 0.0000 0.0000 -0.1875 0.0000 0.0000 -0.4636 -0.5574 44. (0.00006) RY*( 5) F 3 s( 10.85%)p 2.11( 22.94%)d 6.10( 66.21%) 45. (0.00004) RY*( 6) F 3 s( 1.49%)p11.80( 17.56%)d54.40( 80.95%) 46. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 11.94%)d 7.38( 88.06%) 47. (0.00001) RY*( 8) F 3 s( 6.39%)p 3.10( 19.78%)d11.56( 73.83%) 48. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 2.40%)d40.64( 97.60%) 49. (0.00223) RY*( 1) F 4 s( 67.96%)p 0.47( 31.87%)d 0.00( 0.17%) 0.0000 0.0068 0.8244 0.0020 0.1056 0.0000 0.0008 -0.0124 0.5544 0.0000 0.0243 -0.0004 -0.0138 -0.0295 50. (0.00060) RY*( 2) F 4 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0009 0.0000 0.0001 0.0099 -0.9260 -0.0001 0.0003 -0.0311 -0.0002 0.3760 -0.0009 -0.0003 51. (0.00041) RY*( 3) F 4 s( 0.85%)p89.88( 76.72%)d26.28( 22.43%) 0.0000 -0.0069 0.0921 0.0094 -0.8755 0.0000 0.0001 0.0147 0.0184 -0.0003 0.3740 0.0000 -0.2202 0.1896 52. (0.00016) RY*( 4) F 4 s( 12.54%)p 2.51( 31.54%)d 4.46( 55.92%) 0.0000 -0.0173 0.3537 0.0049 0.1909 0.0000 -0.0009 0.0282 -0.5274 -0.0004 0.1866 -0.0014 0.2497 0.6797 53. (0.00006) RY*( 5) F 4 s( 10.79%)p 2.12( 22.84%)d 6.15( 66.36%) 54. (0.00004) RY*( 6) F 4 s( 1.50%)p11.74( 17.58%)d54.04( 80.92%) 55. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 56. (0.00001) RY*( 8) F 4 s( 6.37%)p 3.10( 19.77%)d11.59( 73.85%) 57. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 2.40%)d40.75( 97.60%) 58. (0.00386) RY*( 1) F 5 s( 71.11%)p 0.39( 27.45%)d 0.02( 1.43%) 0.0000 0.0064 0.8433 -0.0071 0.5239 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1037 0.0598 59. (0.00102) RY*( 2) F 5 s( 0.00%)p 1.00( 87.53%)d 0.14( 12.47%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0120 0.9355 0.0000 0.0000 -0.3531 0.0000 0.0000 0.0001 -0.0003 60. (0.00102) RY*( 3) F 5 s( 0.00%)p 1.00( 87.53%)d 0.14( 12.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.9355 0.0000 -0.3531 -0.0007 0.0000 0.0000 61. (0.00017) RY*( 4) F 5 s( 5.85%)p 0.53( 3.10%)d15.57( 91.06%) 0.0000 -0.0213 0.2409 0.0500 -0.1687 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.8263 -0.4773 62. (0.00012) RY*( 5) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.5002 0.8659 63. (0.00004) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 12.61%)d 6.93( 87.39%) 65. (0.00003) RY*( 8) F 5 s( 0.00%)p 1.00( 12.61%)d 6.93( 87.39%) 66. (0.00001) RY*( 9) F 5 s( 23.09%)p 3.02( 69.72%)d 0.31( 7.19%) 67. (0.00219) RY*( 1) F 6 s( 68.21%)p 0.46( 31.63%)d 0.00( 0.16%) 0.0000 0.0084 0.8258 0.0016 0.1048 0.0000 0.0009 0.0166 -0.5523 0.0000 -0.0274 0.0004 -0.0129 -0.0259 68. (0.00060) RY*( 2) F 6 s( 0.00%)p 1.00( 85.76%)d 0.17( 14.24%) 0.0000 0.0000 0.0009 0.0000 0.0001 0.0099 -0.9260 0.0001 -0.0003 -0.0311 0.0001 -0.3760 -0.0009 -0.0003 69. (0.00041) RY*( 3) F 6 s( 0.79%)p96.80( 76.96%)d27.99( 22.25%) 0.0000 -0.0071 0.0889 0.0095 -0.8769 0.0000 0.0001 -0.0151 -0.0191 -0.0003 -0.3722 0.0000 -0.2214 0.1868 70. (0.00016) RY*( 4) F 6 s( 12.42%)p 2.56( 31.76%)d 4.49( 55.81%) 0.0000 -0.0178 0.3520 0.0048 0.1848 0.0000 -0.0008 -0.0294 0.5316 -0.0004 -0.1819 0.0014 0.2470 0.6812 71. (0.00006) RY*( 5) F 6 s( 10.74%)p 2.10( 22.59%)d 6.20( 66.66%) 72. (0.00004) RY*( 6) F 6 s( 1.48%)p11.93( 17.63%)d54.72( 80.89%) 73. (0.00003) RY*( 7) F 6 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 74. (0.00001) RY*( 8) F 6 s( 0.00%)p 1.00( 2.40%)d40.75( 97.60%) 75. (0.00001) RY*( 9) F 6 s( 6.37%)p 3.10( 19.76%)d11.59( 73.86%) 76. (0.32741) BD*( 1) I 1 - F 3 ( 81.18%) 0.9010* I 1 s( 1.38%)p71.64( 98.62%) 0.1150 0.0235 0.2233 0.0532 -0.9633 0.0671 -0.0346 0.0024 ( 18.82%) -0.4338* F 3 s( 11.87%)p 7.41( 87.89%)d 0.02( 0.24%) 0.0000 0.3443 -0.0108 -0.1064 -0.0054 0.9314 0.0056 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0411 -0.0239 77. (0.32735) BD*( 1) I 1 - F 4 ( 81.19%) 0.9011* I 1 s( 1.37%)p71.91( 98.63%) -0.1147 -0.0235 -0.2233 -0.0532 -0.0340 0.0023 -0.9633 0.0671 ( 18.81%) -0.4337* F 4 s( 11.88%)p 7.40( 87.88%)d 0.02( 0.24%) 0.0000 -0.3445 0.0108 0.1058 0.0054 -0.0013 0.0000 0.9314 0.0056 0.0000 -0.0121 0.0001 -0.0001 -0.0476 78. (0.40548) BD*( 1) I 1 - F 5 ( 77.87%) 0.8825* I 1 s( 17.50%)p 4.71( 82.50%) -0.4180 -0.0181 -0.8340 0.0850 -0.2466 0.0172 0.2464 -0.0172 ( 22.13%) -0.4704* F 5 s( 11.71%)p 7.51( 87.97%)d 0.03( 0.32%) 0.0000 -0.3422 0.0007 0.9379 0.0029 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 0.0282 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) I 1 - F 3 90.0 278.8 92.0 287.1 8.6 90.0 96.8 2.0 2. BD ( 1) I 1 - F 4 8.8 359.7 17.3 6.5 8.6 173.2 179.3 2.0 3. BD ( 1) I 1 - F 5 90.0 0.0 106.3 17.0 23.4 -- -- -- 11. LP ( 2) F 2 -- -- 90.0 170.2 -- -- -- -- 12. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 4) F 2 -- -- 90.0 263.2 -- -- -- -- 15. LP ( 2) F 3 -- -- 90.0 189.9 -- -- -- -- 16. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 4 -- -- 80.2 179.9 -- -- -- -- 19. LP ( 3) F 4 -- -- 90.1 269.9 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 270.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 99.8 179.9 -- -- -- -- 25. LP ( 3) F 6 -- -- 89.9 269.9 -- -- -- -- 26. LP ( 4) F 6 -- -- 6.8 179.3 -- -- -- -- 76. BD*( 1) I 1 - F 3 90.0 278.8 92.0 287.1 8.6 90.0 96.8 2.0 77. BD*( 1) I 1 - F 4 8.8 359.7 17.3 6.5 8.6 173.2 179.3 2.0 78. BD*( 1) I 1 - F 5 90.0 0.0 106.3 17.0 23.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) I 1 - F 3 / 76. BD*( 1) I 1 - F 3 2.35 0.61 0.037 1. BD ( 1) I 1 - F 3 / 77. BD*( 1) I 1 - F 4 0.67 0.61 0.020 1. BD ( 1) I 1 - F 3 / 78. BD*( 1) I 1 - F 5 2.39 0.58 0.037 2. BD ( 1) I 1 - F 4 / 76. BD*( 1) I 1 - F 3 0.67 0.61 0.020 2. BD ( 1) I 1 - F 4 / 77. BD*( 1) I 1 - F 4 2.35 0.61 0.037 2. BD ( 1) I 1 - F 4 / 78. BD*( 1) I 1 - F 5 2.39 0.58 0.037 3. BD ( 1) I 1 - F 5 / 27. RY*( 1) I 1 0.80 1.32 0.029 3. BD ( 1) I 1 - F 5 / 76. BD*( 1) I 1 - F 3 7.00 0.67 0.066 3. BD ( 1) I 1 - F 5 / 77. BD*( 1) I 1 - F 4 7.01 0.67 0.066 3. BD ( 1) I 1 - F 5 / 78. BD*( 1) I 1 - F 5 3.42 0.65 0.046 9. LP ( 1) I 1 / 40. RY*( 1) F 3 1.81 2.35 0.058 9. LP ( 1) I 1 / 49. RY*( 1) F 4 1.81 2.35 0.058 9. LP ( 1) I 1 / 76. BD*( 1) I 1 - F 3 1.03 0.60 0.024 9. LP ( 1) I 1 / 77. BD*( 1) I 1 - F 4 1.03 0.60 0.024 9. LP ( 1) I 1 / 78. BD*( 1) I 1 - F 5 9.54 0.57 0.074 15. LP ( 2) F 3 / 78. BD*( 1) I 1 - F 5 4.85 0.31 0.038 16. LP ( 3) F 3 / 77. BD*( 1) I 1 - F 4 10.30 0.31 0.055 16. LP ( 3) F 3 / 78. BD*( 1) I 1 - F 5 0.62 0.29 0.013 18. LP ( 2) F 4 / 78. BD*( 1) I 1 - F 5 4.84 0.31 0.038 19. LP ( 3) F 4 / 76. BD*( 1) I 1 - F 3 10.32 0.31 0.055 19. LP ( 3) F 4 / 78. BD*( 1) I 1 - F 5 0.63 0.29 0.013 20. LP ( 1) F 5 / 27. RY*( 1) I 1 0.57 1.74 0.028 20. LP ( 1) F 5 / 76. BD*( 1) I 1 - F 3 1.89 1.09 0.044 20. LP ( 1) F 5 / 77. BD*( 1) I 1 - F 4 1.89 1.09 0.044 21. LP ( 2) F 5 / 77. BD*( 1) I 1 - F 4 8.42 0.33 0.051 21. LP ( 2) F 5 / 78. BD*( 1) I 1 - F 5 0.58 0.31 0.013 22. LP ( 3) F 5 / 76. BD*( 1) I 1 - F 3 8.43 0.33 0.051 22. LP ( 3) F 5 / 78. BD*( 1) I 1 - F 5 0.58 0.31 0.013 76. BD*( 1) I 1 - F 3 / 27. RY*( 1) I 1 2.00 0.65 0.077 76. BD*( 1) I 1 - F 3 / 28. RY*( 2) I 1 1.07 0.48 0.049 76. BD*( 1) I 1 - F 3 / 29. RY*( 3) I 1 0.57 0.48 0.036 76. BD*( 1) I 1 - F 3 / 30. RY*( 4) I 1 2.09 10.94 0.333 76. BD*( 1) I 1 - F 3 / 40. RY*( 1) F 3 1.36 1.75 0.108 77. BD*( 1) I 1 - F 4 / 27. RY*( 1) I 1 2.00 0.65 0.077 77. BD*( 1) I 1 - F 4 / 28. RY*( 2) I 1 1.10 0.48 0.050 77. BD*( 1) I 1 - F 4 / 29. RY*( 3) I 1 0.55 0.48 0.036 77. BD*( 1) I 1 - F 4 / 30. RY*( 4) I 1 2.09 10.94 0.334 77. BD*( 1) I 1 - F 4 / 49. RY*( 1) F 4 1.36 1.75 0.108 78. BD*( 1) I 1 - F 5 / 30. RY*( 4) I 1 3.66 10.96 0.397 78. BD*( 1) I 1 - F 5 / 58. RY*( 1) F 5 3.14 1.81 0.149 78. BD*( 1) I 1 - F 5 / 61. RY*( 4) F 5 0.53 2.06 0.065 78. BD*( 1) I 1 - F 5 / 76. BD*( 1) I 1 - F 3 36.03 0.02 0.044 78. BD*( 1) I 1 - F 5 / 77. BD*( 1) I 1 - F 4 35.84 0.02 0.044 from unit 1 to unit 2 1. BD ( 1) I 1 - F 3 / 31. RY*( 1) F 2 0.23 2.36 0.021 1. BD ( 1) I 1 - F 3 / 34. RY*( 4) F 2 0.06 2.45 0.011 2. BD ( 1) I 1 - F 4 / 31. RY*( 1) F 2 0.07 2.36 0.011 3. BD ( 1) I 1 - F 5 / 31. RY*( 1) F 2 0.51 2.43 0.032 9. LP ( 1) I 1 / 31. RY*( 1) F 2 1.85 2.35 0.059 9. LP ( 1) I 1 / 34. RY*( 4) F 2 0.07 2.44 0.011 19. LP ( 3) F 4 / 32. RY*( 2) F 2 0.21 1.70 0.017 22. LP ( 3) F 5 / 33. RY*( 3) F 2 0.38 1.80 0.024 76. BD*( 1) I 1 - F 3 / 31. RY*( 1) F 2 0.20 1.76 0.041 77. BD*( 1) I 1 - F 4 / 31. RY*( 1) F 2 0.09 1.76 0.028 77. BD*( 1) I 1 - F 4 / 34. RY*( 4) F 2 0.06 1.84 0.022 77. BD*( 1) I 1 - F 4 / 37. RY*( 7) F 2 0.07 1.82 0.024 78. BD*( 1) I 1 - F 5 / 31. RY*( 1) F 2 0.55 1.78 0.062 78. BD*( 1) I 1 - F 5 / 33. RY*( 3) F 2 0.10 1.49 0.024 78. BD*( 1) I 1 - F 5 / 34. RY*( 4) F 2 0.15 1.86 0.033 78. BD*( 1) I 1 - F 5 / 36. RY*( 6) F 2 0.06 1.81 0.020 from unit 1 to unit 3 1. BD ( 1) I 1 - F 3 / 67. RY*( 1) F 6 0.07 2.36 0.012 2. BD ( 1) I 1 - F 4 / 67. RY*( 1) F 6 0.23 2.36 0.021 2. BD ( 1) I 1 - F 4 / 70. RY*( 4) F 6 0.06 2.45 0.011 3. BD ( 1) I 1 - F 5 / 67. RY*( 1) F 6 0.51 2.43 0.032 9. LP ( 1) I 1 / 67. RY*( 1) F 6 1.85 2.35 0.059 9. LP ( 1) I 1 / 70. RY*( 4) F 6 0.07 2.44 0.011 16. LP ( 3) F 3 / 68. RY*( 2) F 6 0.22 1.70 0.017 21. LP ( 2) F 5 / 69. RY*( 3) F 6 0.38 1.80 0.024 76. BD*( 1) I 1 - F 3 / 67. RY*( 1) F 6 0.09 1.76 0.028 76. BD*( 1) I 1 - F 3 / 70. RY*( 4) F 6 0.06 1.84 0.022 76. BD*( 1) I 1 - F 3 / 73. RY*( 7) F 6 0.07 1.82 0.024 77. BD*( 1) I 1 - F 4 / 67. RY*( 1) F 6 0.20 1.76 0.041 78. BD*( 1) I 1 - F 5 / 67. RY*( 1) F 6 0.55 1.78 0.062 78. BD*( 1) I 1 - F 5 / 69. RY*( 3) F 6 0.10 1.49 0.024 78. BD*( 1) I 1 - F 5 / 70. RY*( 4) F 6 0.15 1.86 0.033 78. BD*( 1) I 1 - F 5 / 72. RY*( 6) F 6 0.06 1.81 0.020 from unit 2 to unit 1 4. CR ( 1) F 2 / 27. RY*( 1) I 1 0.16 25.06 0.056 4. CR ( 1) F 2 / 28. RY*( 2) I 1 0.18 24.89 0.060 4. CR ( 1) F 2 / 29. RY*( 3) I 1 0.11 24.89 0.046 4. CR ( 1) F 2 / 76. BD*( 1) I 1 - F 3 2.70 24.41 0.250 4. CR ( 1) F 2 / 77. BD*( 1) I 1 - F 4 0.07 24.41 0.040 4. CR ( 1) F 2 / 78. BD*( 1) I 1 - F 5 1.14 24.38 0.166 10. LP ( 1) F 2 / 27. RY*( 1) I 1 0.39 1.69 0.023 10. LP ( 1) F 2 / 28. RY*( 2) I 1 0.43 1.53 0.023 10. LP ( 1) F 2 / 29. RY*( 3) I 1 0.23 1.53 0.017 10. LP ( 1) F 2 / 76. BD*( 1) I 1 - F 3 11.86 1.04 0.109 10. LP ( 1) F 2 / 77. BD*( 1) I 1 - F 4 0.42 1.04 0.020 10. LP ( 1) F 2 / 78. BD*( 1) I 1 - F 5 6.06 1.02 0.079 11. LP ( 2) F 2 / 28. RY*( 2) I 1 0.15 0.82 0.010 11. LP ( 2) F 2 / 29. RY*( 3) I 1 0.19 0.82 0.011 11. LP ( 2) F 2 / 59. RY*( 2) F 5 0.42 1.72 0.024 11. LP ( 2) F 2 / 76. BD*( 1) I 1 - F 3 8.01 0.33 0.050 11. LP ( 2) F 2 / 77. BD*( 1) I 1 - F 4 0.18 0.33 0.007 11. LP ( 2) F 2 / 78. BD*( 1) I 1 - F 5 1.25 0.31 0.020 12. LP ( 3) F 2 / 27. RY*( 1) I 1 0.07 0.96 0.008 12. LP ( 3) F 2 / 28. RY*( 2) I 1 0.19 0.79 0.011 12. LP ( 3) F 2 / 29. RY*( 3) I 1 0.13 0.80 0.009 12. LP ( 3) F 2 / 50. RY*( 2) F 4 0.21 1.70 0.017 12. LP ( 3) F 2 / 77. BD*( 1) I 1 - F 4 10.33 0.31 0.055 12. LP ( 3) F 2 / 78. BD*( 1) I 1 - F 5 0.62 0.29 0.013 13. LP ( 4) F 2 / 27. RY*( 1) I 1 1.93 1.12 0.045 13. LP ( 4) F 2 / 28. RY*( 2) I 1 0.21 0.95 0.014 13. LP ( 4) F 2 / 29. RY*( 3) I 1 0.60 0.95 0.023 13. LP ( 4) F 2 / 30. RY*( 4) I 1 2.62 11.41 0.169 13. LP ( 4) F 2 / 52. RY*( 4) F 4 0.10 2.31 0.015 13. LP ( 4) F 2 / 61. RY*( 4) F 5 0.24 2.50 0.024 13. LP ( 4) F 2 / 76. BD*( 1) I 1 - F 3 87.79 0.47 0.181 13. LP ( 4) F 2 / 77. BD*( 1) I 1 - F 4 4.86 0.47 0.043 13. LP ( 4) F 2 / 78. BD*( 1) I 1 - F 5 65.72 0.44 0.155 within unit 2 None above threshold from unit 2 to unit 3 12. LP ( 3) F 2 / 68. RY*( 2) F 6 0.21 1.70 0.017 13. LP ( 4) F 2 / 70. RY*( 4) F 6 0.10 2.31 0.015 from unit 3 to unit 1 8. CR ( 1) F 6 / 27. RY*( 1) I 1 0.16 25.06 0.056 8. CR ( 1) F 6 / 28. RY*( 2) I 1 0.19 24.89 0.061 8. CR ( 1) F 6 / 29. RY*( 3) I 1 0.10 24.89 0.045 8. CR ( 1) F 6 / 76. BD*( 1) I 1 - F 3 0.07 24.41 0.040 8. CR ( 1) F 6 / 77. BD*( 1) I 1 - F 4 2.70 24.41 0.251 8. CR ( 1) F 6 / 78. BD*( 1) I 1 - F 5 1.14 24.38 0.166 23. LP ( 1) F 6 / 27. RY*( 1) I 1 0.39 1.69 0.023 23. LP ( 1) F 6 / 28. RY*( 2) I 1 0.44 1.53 0.023 23. LP ( 1) F 6 / 29. RY*( 3) I 1 0.22 1.53 0.017 23. LP ( 1) F 6 / 76. BD*( 1) I 1 - F 3 0.42 1.04 0.021 23. LP ( 1) F 6 / 77. BD*( 1) I 1 - F 4 11.87 1.04 0.109 23. LP ( 1) F 6 / 78. BD*( 1) I 1 - F 5 6.06 1.02 0.079 24. LP ( 2) F 6 / 28. RY*( 2) I 1 0.16 0.82 0.010 24. LP ( 2) F 6 / 29. RY*( 3) I 1 0.18 0.82 0.011 24. LP ( 2) F 6 / 60. RY*( 3) F 5 0.42 1.72 0.024 24. LP ( 2) F 6 / 76. BD*( 1) I 1 - F 3 0.18 0.33 0.007 24. LP ( 2) F 6 / 77. BD*( 1) I 1 - F 4 8.01 0.33 0.050 24. LP ( 2) F 6 / 78. BD*( 1) I 1 - F 5 1.26 0.31 0.020 25. LP ( 3) F 6 / 27. RY*( 1) I 1 0.07 0.96 0.008 25. LP ( 3) F 6 / 28. RY*( 2) I 1 0.19 0.79 0.011 25. LP ( 3) F 6 / 29. RY*( 3) I 1 0.13 0.80 0.009 25. LP ( 3) F 6 / 41. RY*( 2) F 3 0.22 1.70 0.017 25. LP ( 3) F 6 / 76. BD*( 1) I 1 - F 3 10.32 0.31 0.055 25. LP ( 3) F 6 / 78. BD*( 1) I 1 - F 5 0.62 0.29 0.013 26. LP ( 4) F 6 / 27. RY*( 1) I 1 1.93 1.12 0.045 26. LP ( 4) F 6 / 28. RY*( 2) I 1 0.22 0.95 0.014 26. LP ( 4) F 6 / 29. RY*( 3) I 1 0.58 0.95 0.023 26. LP ( 4) F 6 / 30. RY*( 4) I 1 2.63 11.41 0.169 26. LP ( 4) F 6 / 43. RY*( 4) F 3 0.10 2.31 0.015 26. LP ( 4) F 6 / 61. RY*( 4) F 5 0.24 2.50 0.024 26. LP ( 4) F 6 / 76. BD*( 1) I 1 - F 3 4.94 0.47 0.043 26. LP ( 4) F 6 / 77. BD*( 1) I 1 - F 4 87.87 0.47 0.181 26. LP ( 4) F 6 / 78. BD*( 1) I 1 - F 5 65.71 0.44 0.155 from unit 3 to unit 2 25. LP ( 3) F 6 / 32. RY*( 2) F 2 0.21 1.70 0.017 26. LP ( 4) F 6 / 34. RY*( 4) F 2 0.10 2.31 0.015 within unit 3 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3I) 1. BD ( 1) I 1 - F 3 1.98094 -0.72807 78(g),76(g),77(g),31(r) 67(r),34(r) 2. BD ( 1) I 1 - F 4 1.98091 -0.72828 78(g),77(g),76(g),67(r) 31(r),70(r) 3. BD ( 1) I 1 - F 5 1.95811 -0.79272 77(g),76(g),78(g),27(g) 67(r),31(r) 5. CR ( 1) F 3 1.99998 -24.52605 6. CR ( 1) F 4 1.99998 -24.52613 7. CR ( 1) F 5 1.99997 -24.53467 9. LP ( 1) I 1 1.99509 -0.71654 78(g),67(r),31(r),49(v) 40(v),77(g),76(g),70(r) 34(r) 14. LP ( 1) F 3 1.99928 -1.16321 78(v) 15. LP ( 2) F 3 1.96792 -0.45330 78(v) 16. LP ( 3) F 3 1.95560 -0.43038 77(v),78(v),68(r) 17. LP ( 1) F 4 1.99928 -1.16309 78(v) 18. LP ( 2) F 4 1.96793 -0.45356 78(v) 19. LP ( 3) F 4 1.95549 -0.43050 76(v),78(v),32(r) 20. LP ( 1) F 5 1.99924 -1.21071 77(v),76(v),27(v) 21. LP ( 2) F 5 1.96915 -0.45008 77(v),78(g),69(r) 22. LP ( 3) F 5 1.96915 -0.45008 76(v),78(g),33(r) 27. RY*( 1) I 1 0.01792 0.53078 28. RY*( 2) I 1 0.00924 0.36444 29. RY*( 3) I 1 0.00839 0.36533 30. RY*( 4) I 1 0.00058 10.82029 40. RY*( 1) F 3 0.00223 1.63576 41. RY*( 2) F 3 0.00060 1.26944 42. RY*( 3) F 3 0.00041 1.35127 43. RY*( 4) F 3 0.00016 1.72187 44. RY*( 5) F 3 0.00006 1.60033 45. RY*( 6) F 3 0.00004 1.66732 46. RY*( 7) F 3 0.00003 1.70579 47. RY*( 8) F 3 0.00001 1.64305 48. RY*( 9) F 3 0.00001 1.78851 49. RY*( 1) F 4 0.00223 1.63590 50. RY*( 2) F 4 0.00060 1.26935 51. RY*( 3) F 4 0.00041 1.35139 52. RY*( 4) F 4 0.00016 1.72095 53. RY*( 5) F 4 0.00006 1.60090 54. RY*( 6) F 4 0.00004 1.66704 55. RY*( 7) F 4 0.00003 1.70558 56. RY*( 8) F 4 0.00001 1.64309 57. RY*( 9) F 4 0.00001 1.78843 58. RY*( 1) F 5 0.00386 1.66262 59. RY*( 2) F 5 0.00102 1.26670 60. RY*( 3) F 5 0.00102 1.26675 61. RY*( 4) F 5 0.00017 1.91553 62. RY*( 5) F 5 0.00012 1.80776 63. RY*( 6) F 5 0.00004 1.79018 64. RY*( 7) F 5 0.00003 1.67826 65. RY*( 8) F 5 0.00003 1.67829 66. RY*( 9) F 5 0.00001 1.27394 76. BD*( 1) I 1 - F 3 0.32741 -0.11898 77(g),78(g),30(g),27(g) 40(g),28(g),29(g),31(r) 67(r),73(r),70(r) 77. BD*( 1) I 1 - F 4 0.32735 -0.11889 76(g),78(g),30(g),27(g) 49(g),28(g),29(g),67(r) 31(r),37(r),34(r) 78. BD*( 1) I 1 - F 5 0.40548 -0.14336 76(g),77(g),30(g),58(g) 67(r),31(r),61(g),70(r) 34(r),69(r),33(r),72(r) 36(r) ------------------------------- Total Lewis 77.69802 ( 98.5918%) Valence non-Lewis 1.06024 ( 1.3453%) Rydberg non-Lewis 0.04955 ( 0.0629%) ------------------------------- Total unit 1 78.80781 (100.0000%) Charge unit 1 1.19219 Molecular unit 2 (F) 4. CR ( 1) F 2 1.99998 -24.52618 76(r),78(r),28(r),27(r) 29(r),77(r) 10. LP ( 1) F 2 1.99928 -1.16320 76(r),78(r),77(r),28(r) 27(r),29(r) 11. LP ( 2) F 2 1.96797 -0.45353 76(r),78(r),59(r),77(r) 29(r),28(r) 12. LP ( 3) F 2 1.95546 -0.43044 77(r),78(r),50(r),68(r) 28(r),29(r),27(r) 13. LP ( 4) F 2 1.66988 -0.58488 76(r),78(r),77(r),30(r) 27(r),29(r),61(r),28(r) 70(r),52(r) 31. RY*( 1) F 2 0.00219 1.63615 32. RY*( 2) F 2 0.00060 1.26950 33. RY*( 3) F 2 0.00041 1.34995 34. RY*( 4) F 2 0.00016 1.72083 35. RY*( 5) F 2 0.00006 1.60304 36. RY*( 6) F 2 0.00004 1.66613 37. RY*( 7) F 2 0.00003 1.70549 38. RY*( 8) F 2 0.00001 1.64336 39. RY*( 9) F 2 0.00001 1.78855 ------------------------------- Total Lewis 9.59256 ( 99.9635%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00350 ( 0.0365%) ------------------------------- Total unit 2 9.59607 (100.0000%) Charge unit 2 -0.59607 Molecular unit 3 (F) 8. CR ( 1) F 6 1.99998 -24.52613 77(r),78(r),28(r),27(r) 29(r),76(r) 23. LP ( 1) F 6 1.99928 -1.16314 77(r),78(r),76(r),28(r) 27(r),29(r) 24. LP ( 2) F 6 1.96793 -0.45357 77(r),78(r),60(r),76(r) 29(r),28(r) 25. LP ( 3) F 6 1.95549 -0.43050 76(r),78(r),41(r),32(r) 28(r),29(r),27(r) 26. LP ( 4) F 6 1.66994 -0.58516 77(r),78(r),76(r),30(r) 27(r),29(r),61(r),28(r) 43(r),34(r) 67. RY*( 1) F 6 0.00219 1.63625 68. RY*( 2) F 6 0.00060 1.26935 69. RY*( 3) F 6 0.00041 1.34985 70. RY*( 4) F 6 0.00016 1.72107 71. RY*( 5) F 6 0.00006 1.60252 72. RY*( 6) F 6 0.00004 1.66663 73. RY*( 7) F 6 0.00003 1.70558 74. RY*( 8) F 6 0.00001 1.78843 75. RY*( 9) F 6 0.00001 1.64322 ------------------------------- Total Lewis 9.59262 ( 99.9634%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00351 ( 0.0366%) ------------------------------- Total unit 3 9.59613 (100.0000%) Charge unit 3 -0.59613 1|1|UNPC-CHWS-LAP48|SP|RB3LYP|Gen|F5I1|YTW08|08-Feb-2011|0||# b3lyp/ge n pop=(nbo,full) geom=connectivity gfinput pseudo=cards||Title Card Re quired||0,1|I,0,-0.27324069,0.00023374,0.|F,0,0.01389993,1.85880709,0. |F,0,0.01439545,-1.85807984,0.|F,0,0.01389993,-0.00142257,1.85816786|F ,0,1.55298884,0.0007414,0.|F,0,0.01389993,-0.00142257,-1.85816786||Ver sion=IA32W-G09RevB.01|State=1-A'|HF=-510.361971|RMSD=2.467e-009|Dipole =-1.247927,0.0014836,0.|Quadrupole=3.7453348,-1.8747183,-1.8706166,-0. 00033,0.,0.|PG=CS [SG(F3I1),X(F2)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 04:30:37 2011.