Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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\IF7\IF7_OPTlandz_MO.chk ------------------------------------------------ # b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=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 -0.0002 -0.00005 0.00021 F -0.00151 0.00501 -1.94033 F -1.62988 1.14715 0.02378 F 0.00529 -0.00843 1.94079 F 0.58642 1.90467 -0.01303 F 0.64394 -1.88445 -0.00286 F 1.99161 0.03086 0.0055 F -1.5947 -1.19448 -0.01512 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000198 -0.000053 0.000215 2 9 0 -0.001511 0.005008 -1.940328 3 9 0 -1.629877 1.147146 0.023785 4 9 0 0.005288 -0.008432 1.940791 5 9 0 0.586419 1.904671 -0.013032 6 9 0 0.643942 -1.884453 -0.002862 7 9 0 1.991610 0.030858 0.005499 8 9 0 -1.594702 -1.194483 -0.015117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940549 0.000000 3 F 1.993106 2.795316 0.000000 4 F 1.940602 3.881148 2.772010 0.000000 5 F 1.993055 2.769269 2.342470 2.795550 0.000000 6 F 1.991454 2.782166 3.789664 2.775810 3.789574 7 F 1.992055 2.785577 3.789670 2.773513 2.342238 8 F 1.992320 2.771908 2.342216 2.791462 3.789729 6 7 8 6 F 0.000000 7 F 2.341943 0.000000 8 F 2.342592 3.789923 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000198 -0.000053 0.000215 2 9 0 -0.001511 0.005008 -1.940328 3 9 0 -1.629873 1.147151 0.023785 4 9 0 0.005288 -0.008432 1.940791 5 9 0 0.586425 1.904669 -0.013032 6 9 0 0.643936 -1.884455 -0.002862 7 9 0 1.991610 0.030851 0.005499 8 9 0 -1.594706 -1.194478 -0.015117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239608 1.5237908 1.3402843 Standard basis: LANL2DZ (5D, 7F) There are 71 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. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2342971424 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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) (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) 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=4263275. 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) = -709.951551797 A.U. after 18 cycles Convg = 0.5136D-08 -V/T = 2.0156 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.82803 -24.82789 -24.78709 -24.78707 -24.78702 Alpha occ. eigenvalues -- -24.78693 -24.78692 -1.34623 -1.30413 -1.26952 Alpha occ. eigenvalues -- -1.26948 -1.26835 -1.22919 -1.22898 -0.91013 Alpha occ. eigenvalues -- -0.67907 -0.66472 -0.66471 -0.54143 -0.54142 Alpha occ. eigenvalues -- -0.53679 -0.53602 -0.53589 -0.52315 -0.52315 Alpha occ. eigenvalues -- -0.50666 -0.49252 -0.49237 -0.48708 -0.48706 Alpha occ. eigenvalues -- -0.48142 -0.48127 -0.46651 -0.46648 -0.43843 Alpha virt. eigenvalues -- -0.33357 -0.17736 -0.15167 -0.15163 0.29450 Alpha virt. eigenvalues -- 0.31274 0.31276 0.51755 0.51759 0.60456 Alpha virt. eigenvalues -- 0.60474 0.75999 0.76303 0.76308 0.77929 Alpha virt. eigenvalues -- 0.80734 0.81509 0.81539 0.82457 0.82467 Alpha virt. eigenvalues -- 0.86015 0.86016 0.91356 0.91359 1.04044 Alpha virt. eigenvalues -- 1.14233 1.15208 1.15218 1.16084 1.31540 Alpha virt. eigenvalues -- 1.41969 1.42000 1.93566 1.99471 1.99478 Alpha virt. eigenvalues -- 11.71132 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.82803 -24.82789 -24.78709 -24.78707 -24.78702 1 1 I 1S 0.00001 0.00001 0.00001 0.00001 0.00001 2 2S 0.00048 0.00050 0.00026 0.00037 0.00036 3 3PX 0.00000 0.00000 -0.00003 0.00001 -0.00003 4 3PY 0.00000 0.00000 -0.00001 -0.00004 0.00002 5 3PZ 0.00009 -0.00009 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 -0.00088 0.00022 -0.00093 7 4PY -0.00001 0.00000 -0.00049 -0.00115 0.00050 8 4PZ 0.00107 -0.00102 0.00000 0.00000 0.00001 9 2 F 1S -0.02189 0.99884 0.00002 0.00002 0.00002 10 2S -0.00033 0.00455 0.00002 0.00003 0.00003 11 3S 0.00062 -0.00222 -0.00006 -0.00008 -0.00008 12 4PX 0.00000 0.00000 -0.00003 0.00001 -0.00003 13 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00002 14 4PZ -0.00004 0.00092 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00015 -0.00004 0.00016 16 5PY 0.00000 0.00000 0.00008 0.00019 -0.00009 17 5PZ 0.00019 -0.00078 -0.00003 -0.00005 -0.00005 18 3 F 1S -0.00002 -0.00002 -0.03713 -0.05669 0.99608 19 2S 0.00003 0.00003 -0.00010 -0.00041 0.00450 20 3S -0.00009 -0.00009 -0.00016 0.00051 -0.00214 21 4PX 0.00000 0.00000 -0.00002 -0.00005 0.00066 22 4PY 0.00000 0.00000 0.00005 0.00002 -0.00046 23 4PZ 0.00003 -0.00003 0.00000 0.00000 -0.00001 24 5PX -0.00004 -0.00004 -0.00003 0.00017 -0.00056 25 5PY 0.00003 0.00003 0.00001 -0.00002 0.00040 26 5PZ -0.00015 0.00015 0.00000 0.00000 0.00001 27 4 F 1S 0.99884 0.02189 0.00002 0.00002 0.00002 28 2S 0.00456 -0.00013 0.00002 0.00003 0.00003 29 3S -0.00225 0.00052 -0.00006 -0.00008 -0.00008 30 4PX 0.00000 0.00000 -0.00003 0.00001 -0.00003 31 4PY 0.00000 0.00000 -0.00002 -0.00004 0.00002 32 4PZ -0.00093 0.00000 0.00000 0.00000 0.00000 33 5PX 0.00000 0.00000 0.00015 -0.00003 0.00015 34 5PY 0.00000 0.00000 0.00008 0.00019 -0.00008 35 5PZ 0.00078 -0.00015 0.00003 0.00005 0.00004 36 5 F 1S -0.00002 -0.00002 -0.01055 -0.01626 -0.02848 37 2S 0.00003 0.00004 -0.00019 -0.00027 -0.00011 38 3S -0.00008 -0.00010 0.00038 0.00054 -0.00006 39 4PX 0.00000 0.00000 -0.00001 0.00002 0.00003 40 4PY 0.00000 0.00000 0.00002 0.00002 0.00003 41 4PZ 0.00003 -0.00002 0.00000 0.00000 0.00000 42 5PX 0.00001 0.00002 0.00005 -0.00011 0.00000 43 5PY 0.00005 0.00005 -0.00013 -0.00013 0.00000 44 5PZ -0.00016 0.00014 0.00000 0.00000 0.00000 45 6 F 1S -0.00002 -0.00002 -0.17000 0.98296 0.04865 46 2S 0.00003 0.00003 -0.00072 0.00446 0.00006 47 3S -0.00009 -0.00009 0.00019 -0.00217 0.00031 48 4PX 0.00000 0.00000 0.00007 -0.00025 -0.00002 49 4PY 0.00000 0.00000 -0.00014 0.00076 0.00003 50 4PZ 0.00003 -0.00003 0.00000 0.00000 0.00000 51 5PX 0.00002 0.00002 -0.00002 0.00022 0.00005 52 5PY -0.00005 -0.00005 0.00007 -0.00066 0.00010 53 5PZ -0.00015 0.00015 0.00000 0.00000 0.00000 54 7 F 1S -0.00002 -0.00002 -0.01098 -0.02157 -0.02717 55 2S 0.00003 0.00003 -0.00022 -0.00008 -0.00030 56 3S -0.00009 -0.00009 0.00046 -0.00006 0.00051 57 4PX 0.00000 0.00000 0.00001 0.00003 0.00003 58 4PY 0.00000 0.00000 -0.00002 0.00002 0.00002 59 4PZ 0.00003 -0.00003 0.00000 0.00000 0.00000 60 5PX 0.00005 0.00005 -0.00013 0.00001 -0.00014 61 5PY 0.00000 0.00000 0.00008 0.00002 -0.00008 62 5PZ -0.00015 0.00015 0.00000 0.00000 0.00000 63 8 F 1S -0.00002 -0.00002 0.98369 0.16733 0.04540 64 2S 0.00003 0.00003 0.00444 0.00080 0.00026 65 3S -0.00009 -0.00009 -0.00209 -0.00053 -0.00029 66 4PX 0.00000 0.00000 0.00064 0.00008 0.00003 67 4PY 0.00000 0.00000 0.00048 0.00009 -0.00001 68 4PZ 0.00003 -0.00002 0.00001 0.00000 0.00000 69 5PX -0.00004 -0.00004 -0.00054 -0.00013 -0.00006 70 5PY -0.00003 -0.00003 -0.00040 -0.00009 -0.00005 71 5PZ -0.00016 0.00014 -0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -24.78693 -24.78692 -1.34623 -1.30413 -1.26952 1 1 I 1S 0.00001 0.00002 0.16247 -0.00016 0.00161 2 2S 0.00028 0.00044 0.23230 -0.00024 0.00254 3 3PX 0.00003 0.00002 0.00024 0.00028 0.08001 4 3PY -0.00001 0.00003 -0.00049 -0.00055 -0.10354 5 3PZ 0.00000 0.00000 0.00005 0.12503 -0.00051 6 4PX 0.00095 0.00050 0.00004 0.00001 0.01013 7 4PY -0.00022 0.00099 -0.00003 -0.00003 -0.01311 8 4PZ 0.00000 0.00000 -0.00003 0.00300 -0.00004 9 2 F 1S 0.00002 0.00003 -0.10973 0.17225 0.00796 10 2S 0.00002 0.00004 0.24221 -0.37348 -0.01698 11 3S -0.00006 -0.00010 0.20255 -0.35287 -0.01739 12 4PX 0.00003 0.00002 0.00005 -0.00004 0.00337 13 4PY -0.00001 0.00003 -0.00018 0.00021 -0.00440 14 4PZ 0.00000 0.00000 0.06378 -0.08049 -0.00284 15 5PX -0.00016 -0.00008 0.00000 -0.00002 0.00002 16 5PY 0.00004 -0.00016 -0.00004 0.00010 -0.00011 17 5PZ -0.00004 -0.00006 0.01781 -0.03421 -0.00229 18 3 F 1S 0.01891 0.03205 -0.06450 -0.00051 0.14103 19 2S -0.00009 0.00014 0.14384 0.00109 -0.30665 20 3S 0.00042 -0.00013 0.10994 0.00107 -0.28436 21 4PX 0.00002 0.00000 0.03374 0.00025 -0.05258 22 4PY 0.00001 -0.00002 -0.02377 -0.00019 0.03367 23 4PZ 0.00000 0.00000 -0.00047 0.00388 0.00077 24 5PX 0.00005 -0.00004 0.00506 0.00009 -0.02016 25 5PY -0.00013 0.00000 -0.00357 -0.00007 0.01295 26 5PZ 0.00000 0.00000 -0.00004 0.00120 0.00025 27 4 F 1S 0.00002 0.00003 -0.10996 -0.17250 0.00832 28 2S 0.00003 0.00004 0.24269 0.37400 -0.01775 29 3S -0.00006 -0.00010 0.20305 0.35345 -0.01816 30 4PX 0.00003 0.00002 -0.00018 -0.00025 0.00346 31 4PY -0.00001 0.00003 0.00027 0.00036 -0.00444 32 4PZ 0.00000 0.00000 -0.06387 -0.08053 0.00294 33 5PX -0.00016 -0.00009 -0.00005 -0.00011 0.00019 34 5PY 0.00004 -0.00017 0.00007 0.00016 -0.00015 35 5PZ 0.00004 0.00006 -0.01787 -0.03430 0.00238 36 5 F 1S -0.21987 0.97398 -0.06448 0.00098 0.08329 37 2S -0.00096 0.00441 0.14381 -0.00211 -0.18115 38 3S 0.00032 -0.00212 0.10989 -0.00196 -0.16784 39 4PX 0.00004 -0.00024 -0.01214 0.00016 0.01814 40 4PY 0.00019 -0.00075 -0.03946 0.00051 0.03302 41 4PZ 0.00000 0.00001 0.00026 0.00388 -0.00031 42 5PX -0.00004 0.00020 -0.00182 0.00005 0.00684 43 5PY -0.00011 0.00065 -0.00590 0.00017 0.01256 44 5PZ 0.00000 -0.00001 0.00001 0.00120 -0.00010 45 6 F 1S 0.01677 0.01978 -0.06524 -0.00015 -0.14913 46 2S 0.00015 -0.00007 0.14548 0.00032 0.32399 47 3S -0.00028 0.00035 0.11134 0.00030 0.30129 48 4PX -0.00002 0.00001 -0.01351 0.00000 -0.01844 49 4PY -0.00001 0.00001 0.03953 0.00008 0.06327 50 4PZ 0.00000 0.00000 0.00007 0.00392 0.00010 51 5PX 0.00004 -0.00010 -0.00205 0.00001 -0.00737 52 5PY -0.00006 0.00007 0.00598 0.00002 0.02501 53 5PZ 0.00000 0.00000 0.00003 0.00122 0.00005 54 7 F 1S 0.97418 0.21865 -0.06494 -0.00028 -0.09525 55 2S 0.00439 0.00102 0.14481 0.00060 0.20693 56 3S -0.00205 -0.00061 0.11074 0.00058 0.19245 57 4PX -0.00079 -0.00016 -0.04158 -0.00016 -0.04192 58 4PY -0.00001 -0.00002 -0.00067 -0.00004 -0.00816 59 4PZ 0.00000 0.00000 -0.00010 0.00391 -0.00013 60 5PX 0.00066 0.00018 -0.00625 -0.00005 -0.01662 61 5PY 0.00001 0.00000 -0.00010 -0.00002 -0.00305 62 5PZ 0.00000 0.00000 0.00001 0.00122 -0.00002 63 8 F 1S 0.01213 0.01752 -0.06490 0.00071 -0.00168 64 2S -0.00007 -0.00012 0.14473 -0.00153 0.00355 65 3S 0.00029 0.00047 0.11070 -0.00143 0.00358 66 4PX 0.00001 0.00000 0.03326 -0.00031 0.00614 67 4PY -0.00001 0.00001 0.02488 -0.00025 -0.00709 68 4PZ 0.00000 0.00000 0.00031 0.00389 -0.00005 69 5PX 0.00001 0.00014 0.00501 -0.00011 0.00252 70 5PY 0.00012 0.00003 0.00375 -0.00008 -0.00246 71 5PZ 0.00000 0.00000 0.00003 0.00121 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -1.26948 -1.26835 -1.22919 -1.22898 -0.91013 1 1 I 1S 0.00182 -0.03194 -0.00003 0.00001 0.36126 2 2S 0.00286 -0.05033 -0.00004 0.00002 0.59309 3 3PX -0.10382 -0.00143 -0.00022 0.00012 -0.00013 4 3PY -0.07962 -0.01103 0.00021 0.00021 0.00003 5 3PZ -0.00009 -0.00021 0.00018 -0.00053 0.00010 6 4PX -0.01315 -0.00018 -0.00006 0.00012 0.00003 7 4PY -0.01009 -0.00145 0.00014 0.00006 0.00000 8 4PZ -0.00001 0.00000 -0.00001 0.00004 -0.00005 9 2 F 1S 0.00794 -0.13033 -0.00037 0.00102 0.06071 10 2S -0.01694 0.27799 0.00081 -0.00223 -0.12546 11 3S -0.01737 0.28560 0.00079 -0.00217 -0.19102 12 4PX -0.00444 -0.00005 0.00005 -0.00002 0.00005 13 4PY -0.00343 -0.00060 0.00003 0.00007 -0.00025 14 4PZ -0.00283 0.04593 0.00010 -0.00028 0.09833 15 5PX -0.00015 0.00001 0.00007 -0.00004 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1.01722 38 3S 0.96961 39 4PX 1.40612 40 4PY 1.06197 41 4PZ 1.40085 42 5PX 0.52556 43 5PY 0.43449 44 5PZ 0.55226 45 6 F 1S 1.99944 46 2S 1.01717 47 3S 0.96963 48 4PX 1.39855 49 4PY 1.06992 50 4PZ 1.40089 51 5PX 0.52360 52 5PY 0.43636 53 5PZ 0.55228 54 7 F 1S 1.99944 55 2S 1.01717 56 3S 0.96964 57 4PX 1.02625 58 4PY 1.44208 59 4PZ 1.40091 60 5PX 0.42490 61 5PY 0.53512 62 5PZ 0.55229 63 8 F 1S 1.99944 64 2S 1.01722 65 3S 0.96961 66 4PX 1.17566 67 4PY 1.29260 68 4PZ 1.40085 69 5PX 0.46451 70 5PY 0.49550 71 5PZ 0.55224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 3.890601 0.071792 0.086775 0.071811 0.086764 0.086470 2 F 0.071792 9.328358 -0.010290 0.000475 -0.011006 -0.010649 3 F 0.086775 -0.010290 9.372027 -0.010958 -0.035225 0.000177 4 F 0.071811 0.000475 -0.010958 9.328178 -0.010300 -0.010815 5 F 0.086764 -0.011006 -0.035225 -0.010300 9.372185 0.000177 6 F 0.086470 -0.010649 0.000177 -0.010815 0.000177 9.372947 7 F 0.086587 -0.010548 0.000176 -0.010883 -0.035236 -0.035255 8 F 0.086652 -0.010939 -0.035244 -0.010403 0.000175 -0.035209 7 8 1 I 0.086587 0.086652 2 F -0.010548 -0.010939 3 F 0.000176 -0.035244 4 F -0.010883 -0.010403 5 F -0.035236 0.000175 6 F -0.035255 -0.035209 7 F 9.372785 0.000178 8 F 0.000178 9.372419 Mulliken atomic charges: 1 1 I 2.532546 2 F -0.347192 3 F -0.367437 4 F -0.347104 5 F -0.367535 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.532546 2 F -0.347192 3 F -0.367437 4 F -0.347104 5 F -0.367535 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1017.7751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0056 Y= -0.0008 Z= 0.0050 Tot= 0.0076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4000 YY= -63.3976 ZZ= -58.5424 XY= -0.0003 XZ= 0.0026 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6200 YY= -1.6176 ZZ= 3.2376 XY= -0.0003 XZ= 0.0026 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0228 ZZZ= 0.0092 XYY= -0.0010 XXY= -0.0054 XXZ= -0.0575 XZZ= -0.0171 YZZ= 0.0113 YYZ= 0.0708 XYZ= 0.1218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6834 YYYY= -378.6182 ZZZZ= -297.8793 XXXY= -0.0103 XXXZ= 0.0063 YYYX= 0.0057 YYYZ= 0.0023 ZZZX= -0.0477 ZZZY= 0.0948 XXYY= -126.2081 XXZZ= -101.8595 YYZZ= -101.8492 XXYZ= -0.1391 YYXZ= 0.0629 ZZXY= 0.0006 N-N= 4.312342971424D+02 E-N=-2.549775254309D+03 KE= 6.990211098564D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.828034 37.176209 2 O -24.827889 37.176290 3 O -24.787088 37.176371 4 O -24.787072 37.176270 5 O -24.787024 37.176418 6 O -24.786933 37.176417 7 O -24.786919 37.176453 8 O -1.346228 2.836362 9 O -1.304130 3.707565 10 O -1.269518 3.620166 11 O -1.269481 3.620171 12 O -1.268350 3.891483 13 O -1.229188 4.055330 14 O -1.228983 4.055473 15 O -0.910127 2.061782 16 O -0.679066 2.238101 17 O -0.664723 2.204452 18 O -0.664709 2.204272 19 O -0.541428 2.969729 20 O -0.541419 2.969908 21 O -0.536794 3.195524 22 O -0.536022 2.872589 23 O -0.535888 2.873095 24 O -0.523148 3.240452 25 O -0.523146 3.240447 26 O -0.506658 3.102939 27 O -0.492523 3.284706 28 O -0.492371 3.285020 29 O -0.487076 3.326571 30 O -0.487057 3.326542 31 O -0.481419 3.294041 32 O -0.481272 3.294106 33 O -0.466514 3.415899 34 O -0.466483 3.416049 35 O -0.438432 3.673355 36 V -0.333572 3.389442 37 V -0.177359 2.837604 38 V -0.151672 2.895742 39 V -0.151626 2.895813 40 V 0.294499 1.541408 41 V 0.312739 1.579655 42 V 0.312760 1.579748 43 V 0.517551 3.397942 44 V 0.517590 3.397916 45 V 0.604558 3.614490 46 V 0.604744 3.614313 47 V 0.759992 3.279284 48 V 0.763032 3.369480 49 V 0.763078 3.368876 50 V 0.779285 3.367877 51 V 0.807344 3.749451 52 V 0.815095 3.487157 53 V 0.815388 3.493544 54 V 0.824567 3.633242 55 V 0.824673 3.633181 56 V 0.860146 3.433549 57 V 0.860157 3.433593 58 V 0.913562 3.570477 59 V 0.913593 3.570495 60 V 1.040440 3.501831 61 V 1.142331 3.695620 62 V 1.152079 3.530809 63 V 1.152184 3.523666 64 V 1.160843 4.900490 65 V 1.315400 4.973220 66 V 1.419691 5.217682 67 V 1.419997 5.217566 68 V 1.935658 5.333494 69 V 1.994711 5.336867 70 V 1.994780 5.337081 71 V 11.711323 2.849930 Total kinetic energy from orbitals= 6.990211098564D+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: 15461 in NPA, 20450 in NBO ( 33554162 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 I 1 S Val( 5S) 1.47227 -0.84328 2 I 1 S Ryd( 6S) 0.00004 11.20710 3 I 1 px Val( 5p) 0.75073 -0.41508 4 I 1 px Ryd( 6p) 0.00694 0.38623 5 I 1 py Val( 5p) 0.75073 -0.41509 6 I 1 py Ryd( 6p) 0.00694 0.38618 7 I 1 pz Val( 5p) 0.72651 -0.42211 8 I 1 pz Ryd( 6p) 0.00768 0.34147 9 F 2 S Cor( 1S) 2.00000 -24.59755 10 F 2 S Val( 2S) 1.96708 -1.45690 11 F 2 S Ryd( 3S) 0.00184 1.61598 12 F 2 px Val( 2p) 1.96935 -0.52563 13 F 2 px Ryd( 3p) 0.00045 0.82283 14 F 2 py Val( 2p) 1.96962 -0.52560 15 F 2 py Ryd( 3p) 0.00046 0.82279 16 F 2 pz Val( 2p) 1.55758 -0.54146 17 F 2 pz Ryd( 3p) 0.00109 0.84088 18 F 3 S Cor( 1S) 1.99999 -24.55919 19 F 3 S Val( 2S) 1.97272 -1.42044 20 F 3 S Ryd( 3S) 0.00180 1.60181 21 F 3 px Val( 2p) 1.68956 -0.49679 22 F 3 px Ryd( 3p) 0.00093 0.85953 23 F 3 py Val( 2p) 1.83833 -0.49193 24 F 3 py Ryd( 3p) 0.00057 0.86879 25 F 3 pz Val( 2p) 1.96414 -0.48993 26 F 3 pz Ryd( 3p) 0.00028 0.80644 27 F 4 S Cor( 1S) 2.00000 -24.59771 28 F 4 S Val( 2S) 1.96709 -1.45702 29 F 4 S Ryd( 3S) 0.00184 1.61579 30 F 4 px Val( 2p) 1.96960 -0.52573 31 F 4 px Ryd( 3p) 0.00046 0.82272 32 F 4 py Val( 2p) 1.96932 -0.52575 33 F 4 py Ryd( 3p) 0.00045 0.82280 34 F 4 pz Val( 2p) 1.55753 -0.54158 35 F 4 pz Ryd( 3p) 0.00109 0.84078 36 F 5 S Cor( 1S) 1.99999 -24.55909 37 F 5 S Val( 2S) 1.97272 -1.42034 38 F 5 S Ryd( 3S) 0.00180 1.60184 39 F 5 px Val( 2p) 1.94618 -0.48830 40 F 5 px Ryd( 3p) 0.00031 0.87555 41 F 5 py Val( 2p) 1.58177 -0.50025 42 F 5 py Ryd( 3p) 0.00119 0.85289 43 F 5 pz Val( 2p) 1.96420 -0.48984 44 F 5 pz Ryd( 3p) 0.00028 0.80657 45 F 6 S Cor( 1S) 1.99999 -24.55904 46 F 6 S Val( 2S) 1.97258 -1.42073 47 F 6 S Ryd( 3S) 0.00181 1.60207 48 F 6 px Val( 2p) 1.93822 -0.48887 49 F 6 px Ryd( 3p) 0.00033 0.87491 50 F 6 py Val( 2p) 1.59043 -0.50039 51 F 6 py Ryd( 3p) 0.00117 0.85335 52 F 6 pz Val( 2p) 1.96420 -0.49012 53 F 6 pz Ryd( 3p) 0.00029 0.80646 54 F 7 S Cor( 1S) 1.99999 -24.55898 55 F 7 S Val( 2S) 1.97263 -1.42051 56 F 7 S Ryd( 3S) 0.00181 1.60204 57 F 7 px Val( 2p) 1.54414 -0.50168 58 F 7 px Ryd( 3p) 0.00128 0.85052 59 F 7 py Val( 2p) 1.98428 -0.48717 60 F 7 py Ryd( 3p) 0.00022 0.87792 61 F 7 pz Val( 2p) 1.96424 -0.48995 62 F 7 pz Ryd( 3p) 0.00029 0.80658 63 F 8 S Cor( 1S) 1.99999 -24.55916 64 F 8 S Val( 2S) 1.97266 -1.42062 65 F 8 S Ryd( 3S) 0.00180 1.60192 66 F 8 px Val( 2p) 1.70224 -0.49656 67 F 8 px Ryd( 3p) 0.00090 0.86030 68 F 8 py Val( 2p) 1.82602 -0.49248 69 F 8 py Ryd( 3p) 0.00060 0.86792 70 F 8 pz Val( 2p) 1.96417 -0.49006 71 F 8 pz Ryd( 3p) 0.00029 0.80639 [ 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 3.27817 46.00000 3.70023 0.02160 49.72183 F 2 -0.46747 2.00000 7.46363 0.00384 9.46747 F 3 -0.46832 1.99999 7.46475 0.00358 9.46832 F 4 -0.46737 2.00000 7.46354 0.00384 9.46737 F 5 -0.46844 1.99999 7.46487 0.00358 9.46844 F 6 -0.46903 1.99999 7.46544 0.00359 9.46903 F 7 -0.46887 1.99999 7.46529 0.00359 9.46887 F 8 -0.46866 1.99999 7.46508 0.00359 9.46866 ======================================================================= * Total * 0.00000 59.99997 55.95282 0.04721 116.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 13.99997 ( 99.9998% of 14) Valence 55.95282 ( 99.9158% of 56) Natural Minimal Basis 115.95279 ( 99.9593% of 116) Natural Rydberg Basis 0.04721 ( 0.0407% of 116) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- I 1 [core]5S( 1.47)5p( 2.23)6p( 0.02) F 2 [core]2S( 1.97)2p( 5.50) F 3 [core]2S( 1.97)2p( 5.49) F 4 [core]2S( 1.97)2p( 5.50) F 5 [core]2S( 1.97)2p( 5.49) F 6 [core]2S( 1.97)2p( 5.49) F 7 [core]2S( 1.97)2p( 5.49) F 8 [core]2S( 1.97)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000021) 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. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 113.75936 2.24064 7 4 0 24 5 4 0.51 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000020) 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. 2(2) 1.90 113.75964 2.24036 7 4 0 24 5 4 0.51 3(3) 1.90 113.84757 2.15243 7 4 0 24 3 4 0.54 4(4) 1.90 113.80536 2.19464 7 4 0 24 3 4 0.51 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. 5(5) 1.90 113.50695 2.49305 7 3 0 25 4 4 0.54 6(6) 1.90 113.49632 2.50368 7 3 0 25 4 4 0.51 7(7) 1.90 113.75936 2.24064 7 4 0 24 5 4 0.51 8(8) 1.90 113.74443 2.25557 7 4 0 24 6 4 0.54 9(9) 1.90 113.49617 2.50383 7 3 0 25 4 4 0.51 10(1) 1.80 113.84757 2.15243 7 4 0 24 3 4 0.54 11(2) 1.80 113.49610 2.50390 7 3 0 25 4 4 0.51 12(3) 1.80 113.75964 2.24036 7 4 0 24 3 4 0.51 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000020) 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 ( 0.000020) 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. 13(4) 1.80 113.49610 2.50390 7 3 0 25 4 4 0.51 14(5) 1.80 113.49617 2.50383 7 3 0 25 4 4 0.51 15(6) 1.80 113.49610 2.50390 7 3 0 25 4 4 0.51 16(7) 1.80 113.49617 2.50383 7 3 0 25 4 4 0.51 17(8) 1.80 113.49610 2.50390 7 3 0 25 4 4 0.51 18(9) 1.80 113.49617 2.50383 7 3 0 25 4 4 0.51 19(1) 1.70 113.50799 2.49201 7 3 0 25 4 4 0.54 20(2) 1.70 113.49610 2.50390 7 3 0 25 4 4 0.51 21(3) 1.70 113.49617 2.50383 7 3 0 25 4 4 0.51 22(4) 1.70 113.49610 2.50390 7 3 0 25 4 4 0.51 23(5) 1.70 113.49617 2.50383 7 3 0 25 4 4 0.51 24(6) 1.70 113.49610 2.50390 7 3 0 25 4 4 0.51 25(7) 1.70 113.49617 2.50383 7 3 0 25 4 4 0.51 26(8) 1.70 113.49610 2.50390 7 3 0 25 4 4 0.51 27(9) 1.70 113.49617 2.50383 7 3 0 25 4 4 0.51 28(1) 1.60 113.50799 2.49201 7 3 0 25 4 4 0.54 29(2) 1.60 113.49610 2.50390 7 3 0 25 4 4 0.51 30(3) 1.60 113.49617 2.50383 7 3 0 25 4 4 0.51 31(4) 1.60 113.49610 2.50390 7 3 0 25 4 4 0.51 32(5) 1.60 113.49617 2.50383 7 3 0 25 4 4 0.51 33(6) 1.60 113.49610 2.50390 7 3 0 25 4 4 0.51 34(7) 1.60 113.49617 2.50383 7 3 0 25 4 4 0.51 35(8) 1.60 113.49610 2.50390 7 3 0 25 4 4 0.51 36(9) 1.60 113.49617 2.50383 7 3 0 25 4 4 0.51 37(1) 1.50 112.25763 3.74237 7 0 0 28 0 4 0.54 38(2) 1.50 112.25763 3.74237 7 0 0 28 0 4 0.54 39(1) 1.90 113.50799 2.49201 7 3 0 25 4 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 13.99997 (100.000% of 14) Valence Lewis 53.50802 ( 95.550% of 56) ================== ============================ Total Lewis 113.50799 ( 97.852% of 116) ----------------------------------------------------- Valence non-Lewis 2.44735 ( 2.110% of 116) Rydberg non-Lewis 0.04467 ( 0.039% of 116) ================== ============================ Total non-Lewis 2.49201 ( 2.148% of 116) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94112) BD ( 1) I 1 - F 2 ( 27.51%) 0.5245* I 1 s( 19.15%)p 4.22( 80.85%) 0.4376 0.0052 0.1220 0.0027 0.0976 0.0022 -0.8852 -0.0242 ( 72.49%) 0.8514* F 2 s( 5.15%)p18.40( 94.85%) 0.0000 0.2270 -0.0047 0.0002 0.0000 -0.0025 0.0000 0.9739 -0.0031 2. (1.95000) BD ( 1) I 1 - F 3 ( 31.41%) 0.5604* I 1 s( 38.34%)p 1.61( 61.66%) 0.6191 -0.0027 -0.5929 -0.0131 0.4366 0.0096 0.2722 0.0075 ( 68.59%) 0.8282* F 3 s( 3.59%)p26.85( 96.41%) 0.0000 0.1895 -0.0035 0.8029 -0.0010 -0.5651 0.0007 -0.0117 0.0000 3. (1.94971) BD ( 1) I 1 - F 6 ( 31.30%) 0.5595* I 1 s( 38.21%)p 1.62( 61.79%) 0.6181 -0.0026 0.2542 0.0057 -0.6953 -0.0155 0.2637 0.0072 ( 68.70%) 0.8288* F 6 s( 3.63%)p26.56( 96.37%) 0.0000 0.1904 -0.0035 -0.3178 0.0004 0.9288 -0.0012 0.0012 0.0000 4. (2.00000) 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 5. (1.99999) 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 6. (2.00000) 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 7. (1.99999) 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 8. (1.99999) 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 9. (1.99999) CR ( 1) F 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.78019) LP*( 1) I 1 s( 4.31%)p22.19( 95.69%) 0.2077 0.0001 0.7541 0.0028 0.5621 0.0021 0.2687 -0.0011 12. (1.99055) LP ( 1) F 2 s( 94.85%)p 0.05( 5.15%) 0.0000 0.9739 0.0032 -0.0010 0.0000 0.0008 0.0000 -0.2269 0.0030 13. (1.96979) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.5162 -0.0014 0.8564 -0.0023 0.0020 0.0000 14. (1.96921) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0000 0.8564 -0.0022 -0.5162 0.0013 -0.0017 0.0000 15. (1.98931) LP ( 1) F 3 s( 96.41%)p 0.04( 3.59%) 0.0000 0.9819 0.0026 -0.1550 0.0028 0.1089 -0.0020 0.0033 0.0000 16. (1.98451) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.5756 -0.0036 0.8177 -0.0051 -0.0002 0.0000 17. (1.96420) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0000 -0.0100 0.0000 0.0068 0.0000 -0.9999 0.0011 18. (1.99054) LP ( 1) F 4 s( 94.86%)p 0.05( 5.14%) 0.0000 0.9740 0.0032 -0.0010 0.0000 0.0008 0.0000 0.2266 -0.0030 19. (1.96978) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0025 0.0000 0.8561 -0.0023 -0.5168 0.0014 -0.0054 0.0000 20. (1.96919) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 -0.5168 0.0013 -0.8561 0.0022 -0.0024 0.0000 21. (1.53468) LP ( 4) F 4 s( 5.17%)p18.35( 94.83%) 0.0000 0.2266 -0.0181 -0.0037 0.0000 0.0052 0.0000 -0.9738 -0.0078 22. (1.98931) LP ( 1) F 5 s( 96.42%)p 0.04( 3.58%) 0.0000 0.9819 0.0026 0.0532 -0.0010 0.1817 -0.0033 -0.0002 0.0000 23. (1.98451) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0027 0.0000 0.9557 -0.0059 -0.2941 0.0018 -0.0058 0.0000 24. (1.96423) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 0.0000 -0.0078 0.0000 -0.0057 0.0000 -1.0000 0.0011 25. (1.52756) LP ( 4) F 5 s( 3.61%)p26.69( 96.39%) 0.0000 0.1892 -0.0175 -0.2892 -0.0031 -0.9381 -0.0101 0.0079 0.0001 26. (1.98931) LP ( 1) F 6 s( 96.37%)p 0.04( 3.63%) 0.0000 0.9817 0.0026 0.0591 -0.0011 -0.1810 0.0033 -0.0006 0.0000 27. (1.98443) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0026 0.0000 0.9462 -0.0058 0.3233 -0.0020 0.0085 0.0000 28. (1.96421) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0076 0.0000 -0.0039 0.0000 1.0000 -0.0011 29. (1.98931) LP ( 1) F 7 s( 96.39%)p 0.04( 3.61%) 0.0000 0.9818 0.0026 0.1898 -0.0034 0.0044 -0.0001 0.0006 0.0000 30. (1.98446) LP ( 2) F 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0000 0.0157 -0.0001 -0.9998 0.0062 0.0060 0.0000 31. (1.96424) LP ( 3) F 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0031 0.0000 0.0060 0.0000 1.0000 -0.0011 32. (1.52802) LP ( 4) F 7 s( 3.63%)p26.52( 96.37%) 0.0000 0.1898 -0.0175 -0.9815 -0.0105 -0.0151 -0.0002 -0.0029 0.0000 33. (1.98931) LP ( 1) F 8 s( 96.40%)p 0.04( 3.60%) 0.0000 0.9818 0.0026 -0.1533 0.0028 -0.1117 0.0020 -0.0010 0.0000 34. (1.98447) LP ( 2) F 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0025 0.0000 0.5992 -0.0037 -0.8005 0.0050 -0.0084 0.0000 35. (1.96420) LP ( 3) F 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 0.0016 0.0000 0.0118 0.0000 -0.9999 0.0011 36. (1.52784) LP ( 4) F 8 s( 3.63%)p26.57( 96.37%) 0.0000 0.1896 -0.0175 0.7856 0.0084 0.5886 0.0063 0.0083 0.0001 37. (0.00842) RY*( 1) I 1 s( 0.03%)p99.99( 99.97%) -0.0014 0.0173 -0.0066 0.0592 -0.0051 0.0532 0.0255 -0.9963 38. (0.00721) RY*( 2) I 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0003 -0.0133 0.5971 0.0178 -0.8018 0.0001 -0.0073 39. (0.00697) RY*( 3) I 1 s( 0.00%)p 1.00(100.00%) 0.0037 0.0026 -0.0042 0.7998 -0.0031 0.5949 0.0027 0.0794 40. (0.00006) RY*( 4) I 1 s( 99.97%)p 0.00( 0.03%) 41. (0.00265) RY*( 1) F 2 s( 58.45%)p 0.71( 41.55%) 0.0000 -0.0002 0.7645 0.0000 -0.0013 0.0000 0.0020 0.0017 -0.6446 42. (0.00044) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 0.0026 1.0000 0.0000 0.0000 0.0000 -0.0012 43. (0.00045) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0026 -1.0000 0.0000 -0.0030 44. (0.00010) RY*( 4) F 2 s( 41.55%)p 1.41( 58.45%) 45. (0.00280) RY*( 1) F 3 s( 56.02%)p 0.79( 43.98%) 0.0000 0.0007 0.7485 0.0014 -0.5422 -0.0010 0.3819 0.0000 0.0047 46. (0.00028) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0033 0.0000 0.0066 -0.0001 -0.0095 0.0011 0.9999 47. (0.00014) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0012 -0.0036 -0.5747 -0.0051 -0.8183 0.0000 -0.0040 48. (0.00011) RY*( 4) F 3 s( 43.98%)p 1.27( 56.02%) 0.0000 -0.0036 0.6632 0.0033 0.6130 -0.0023 -0.4294 -0.0001 -0.0102 49. (0.00219) RY*( 1) F 4 s( 58.03%)p 0.72( 41.97%) 0.0000 0.0038 0.7618 0.0000 0.0002 0.0001 -0.0014 -0.0185 0.6476 50. (0.00044) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0026 -1.0000 0.0000 -0.0029 51. (0.00045) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0011 0.0026 1.0000 0.0000 0.0000 -0.0001 -0.0017 52. (0.00010) RY*( 4) F 4 s( 41.94%)p 1.38( 58.06%) 53. (0.00229) RY*( 1) F 5 s( 55.39%)p 0.81( 44.61%) 0.0000 0.0042 0.7443 -0.0058 0.1964 -0.0187 0.6381 0.0001 -0.0001 54. (0.00028) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0035 0.0000 0.0040 -0.0001 -0.0054 -0.0011 -1.0000 55. (0.00014) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -0.0059 -0.9559 0.0018 0.2937 0.0000 -0.0054 56. (0.00011) RY*( 4) F 5 s( 44.58%)p 1.24( 55.42%) 0.0000 -0.0035 0.6677 -0.0013 -0.2184 -0.0044 -0.7117 0.0000 0.0053 57. (0.00281) RY*( 1) F 6 s( 56.07%)p 0.78( 43.93%) 0.0000 0.0007 0.7488 -0.0005 0.2143 0.0016 -0.6272 0.0000 -0.0017 58. (0.00028) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0001 0.0168 0.0001 0.0032 0.0011 0.9999 59. (0.00014) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0010 0.0058 0.9457 0.0020 0.3245 0.0000 -0.0169 60. (0.00011) RY*( 4) F 6 s( 43.93%)p 1.28( 56.07%) 0.0000 -0.0036 0.6628 -0.0013 -0.2436 0.0038 0.7080 0.0000 0.0016 61. (0.00230) RY*( 1) F 7 s( 55.42%)p 0.80( 44.58%) 0.0000 0.0042 0.7445 -0.0196 0.6673 -0.0003 0.0105 0.0000 0.0000 62. (0.00028) RY*( 2) F 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0013 0.0000 -0.0013 -0.0001 -0.0180 0.0011 0.9998 63. (0.00014) RY*( 3) F 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0006 -0.0001 -0.0164 0.0062 0.9997 0.0000 0.0180 64. (0.00011) RY*( 4) F 7 s( 44.55%)p 1.24( 55.45%) 0.0000 -0.0035 0.6674 -0.0046 -0.7445 -0.0001 -0.0126 0.0000 -0.0021 65. (0.00230) RY*( 1) F 8 s( 55.43%)p 0.80( 44.57%) 0.0000 0.0042 0.7445 0.0157 -0.5342 0.0118 -0.3999 0.0001 -0.0018 66. (0.00028) RY*( 2) F 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0030 0.0001 0.0098 0.0000 -0.0030 -0.0011 -0.9999 67. (0.00014) RY*( 3) F 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0018 -0.0037 -0.5977 0.0049 0.8017 0.0000 -0.0082 68. (0.00011) RY*( 4) F 8 s( 44.54%)p 1.25( 55.46%) 0.0000 -0.0035 0.6674 0.0037 0.5977 0.0027 0.4442 0.0000 0.0065 69. (0.46231) BD*( 1) I 1 - F 2 ( 72.49%) 0.8514* I 1 s( 19.15%)p 4.22( 80.85%) 0.4376 0.0052 0.1220 0.0027 0.0976 0.0022 -0.8852 -0.0242 ( 27.51%) -0.5245* F 2 s( 5.15%)p18.40( 94.85%) 0.0000 0.2270 -0.0047 0.0002 0.0000 -0.0025 0.0000 0.9739 -0.0031 70. (0.60317) BD*( 1) I 1 - F 3 ( 68.59%) 0.8282* I 1 s( 38.34%)p 1.61( 61.66%) 0.6191 -0.0027 -0.5929 -0.0131 0.4366 0.0096 0.2722 0.0075 ( 31.41%) -0.5604* F 3 s( 3.59%)p26.85( 96.41%) 0.0000 0.1895 -0.0035 0.8029 -0.0010 -0.5651 0.0007 -0.0117 0.0000 71. (0.60168) BD*( 1) I 1 - F 6 ( 68.70%) 0.8288* I 1 s( 38.21%)p 1.62( 61.79%) 0.6181 -0.0026 0.2542 0.0057 -0.6953 -0.0155 0.2637 0.0072 ( 31.30%) -0.5595* F 6 s( 3.63%)p26.56( 96.37%) 0.0000 0.1904 -0.0035 -0.3178 0.0004 0.9288 -0.0012 0.0012 0.0000 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 2 179.8 104.5 170.0 38.7 9.9 -- -- -- 2. BD ( 1) I 1 - F 3 89.3 144.9 69.6 143.6 19.7 -- -- -- 3. BD ( 1) I 1 - F 6 90.1 288.9 70.3 290.1 19.8 -- -- -- 11. LP*( 1) I 1 -- -- 74.2 36.7 -- -- -- -- 13. LP ( 2) F 2 -- -- 89.9 58.9 -- -- -- -- 14. LP ( 3) F 2 -- -- 90.1 328.9 -- -- -- -- 16. LP ( 2) F 3 -- -- 90.0 54.9 -- -- -- -- 17. LP ( 3) F 3 -- -- 179.3 145.8 -- -- -- -- 19. LP ( 2) F 4 -- -- 90.3 328.9 -- -- -- -- 20. LP ( 3) F 4 -- -- 90.1 238.9 -- -- -- -- 21. LP ( 4) F 4 -- -- 179.6 125.5 -- -- -- -- 23. LP ( 2) F 5 -- -- 90.3 342.9 -- -- -- -- 24. LP ( 3) F 5 -- -- 179.4 216.4 -- -- -- -- 25. LP ( 4) F 5 -- -- 89.5 252.9 -- -- -- -- 27. LP ( 2) F 6 -- -- 89.5 18.9 -- -- -- -- 28. LP ( 3) F 6 -- -- 0.5 207.2 -- -- -- -- 30. LP ( 2) F 7 -- -- 89.7 270.9 -- -- -- -- 31. LP ( 3) F 7 -- -- 0.4 117.2 -- -- -- -- 32. LP ( 4) F 7 -- -- 90.2 180.9 -- -- -- -- 34. LP ( 2) F 8 -- -- 90.5 306.8 -- -- -- -- 35. LP ( 3) F 8 -- -- 179.3 81.9 -- -- -- -- 36. LP ( 4) F 8 -- -- 89.5 36.8 -- -- -- -- 69. BD*( 1) I 1 - F 2 179.8 104.5 170.0 38.7 9.9 -- -- -- 70. BD*( 1) I 1 - F 3 89.3 144.9 69.6 143.6 19.7 -- -- -- 71. BD*( 1) I 1 - F 6 90.1 288.9 70.3 290.1 19.8 -- -- -- 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 2 / 69. BD*( 1) I 1 - F 2 7.31 0.51 0.061 1. BD ( 1) I 1 - F 2 / 70. BD*( 1) I 1 - F 3 8.24 0.45 0.064 1. BD ( 1) I 1 - F 2 / 71. BD*( 1) I 1 - F 6 8.34 0.45 0.064 2. BD ( 1) I 1 - F 3 / 69. BD*( 1) I 1 - F 2 14.24 0.47 0.082 2. BD ( 1) I 1 - F 3 / 70. BD*( 1) I 1 - F 3 19.74 0.41 0.094 2. BD ( 1) I 1 - F 3 / 71. BD*( 1) I 1 - F 6 8.27 0.41 0.061 3. BD ( 1) I 1 - F 6 / 69. BD*( 1) I 1 - F 2 14.23 0.47 0.082 3. BD ( 1) I 1 - F 6 / 70. BD*( 1) I 1 - F 3 8.21 0.41 0.061 3. BD ( 1) I 1 - F 6 / 71. BD*( 1) I 1 - F 6 19.60 0.41 0.094 11. LP*( 1) I 1 / 69. BD*( 1) I 1 - F 2 12.24 0.13 0.045 11. LP*( 1) I 1 / 70. BD*( 1) I 1 - F 3 49.47 0.07 0.063 11. LP*( 1) I 1 / 71. BD*( 1) I 1 - F 6 48.28 0.07 0.062 12. LP ( 1) F 2 / 11. LP*( 1) I 1 0.77 0.95 0.031 12. LP ( 1) F 2 / 37. RY*( 1) I 1 2.86 1.72 0.063 13. LP ( 2) F 2 / 11. LP*( 1) I 1 17.79 0.09 0.046 13. LP ( 2) F 2 / 71. BD*( 1) I 1 - F 6 2.54 0.16 0.021 14. LP ( 3) F 2 / 11. LP*( 1) I 1 2.98 0.09 0.019 14. LP ( 3) F 2 / 70. BD*( 1) I 1 - F 3 6.46 0.16 0.034 14. LP ( 3) F 2 / 71. BD*( 1) I 1 - F 6 3.94 0.16 0.027 15. LP ( 1) F 3 / 11. LP*( 1) I 1 0.92 0.93 0.033 15. LP ( 1) F 3 / 38. RY*( 2) I 1 2.40 1.75 0.058 15. LP ( 1) F 3 / 71. BD*( 1) I 1 - F 6 2.72 1.00 0.056 16. LP ( 2) F 3 / 11. LP*( 1) I 1 19.68 0.05 0.037 16. LP ( 2) F 3 / 71. BD*( 1) I 1 - F 6 2.18 0.12 0.017 17. LP ( 3) F 3 / 11. LP*( 1) I 1 2.38 0.06 0.013 17. LP ( 3) F 3 / 69. BD*( 1) I 1 - F 2 7.71 0.18 0.038 17. LP ( 3) F 3 / 70. BD*( 1) I 1 - F 3 0.77 0.12 0.010 17. LP ( 3) F 3 / 71. BD*( 1) I 1 - F 6 0.83 0.13 0.011 26. LP ( 1) F 6 / 11. LP*( 1) I 1 0.91 0.93 0.033 26. LP ( 1) F 6 / 38. RY*( 2) I 1 2.41 1.75 0.058 26. LP ( 1) F 6 / 70. BD*( 1) I 1 - F 3 2.72 1.00 0.055 27. LP ( 2) F 6 / 11. LP*( 1) I 1 19.82 0.05 0.037 27. LP ( 2) F 6 / 70. BD*( 1) I 1 - F 3 2.19 0.12 0.017 28. LP ( 3) F 6 / 11. LP*( 1) I 1 2.15 0.06 0.012 28. LP ( 3) F 6 / 69. BD*( 1) I 1 - F 2 7.70 0.18 0.038 28. LP ( 3) F 6 / 70. BD*( 1) I 1 - F 3 0.85 0.12 0.011 28. LP ( 3) F 6 / 71. BD*( 1) I 1 - F 6 0.78 0.13 0.010 69. BD*( 1) I 1 - F 2 / 37. RY*( 1) I 1 0.51 0.65 0.033 69. BD*( 1) I 1 - F 2 / 40. RY*( 4) I 1 2.21 11.51 0.296 69. BD*( 1) I 1 - F 2 / 41. RY*( 1) F 2 2.17 1.72 0.113 70. BD*( 1) I 1 - F 3 / 40. RY*( 4) I 1 2.25 11.57 0.262 70. BD*( 1) I 1 - F 3 / 45. RY*( 1) F 3 2.37 1.74 0.104 70. BD*( 1) I 1 - F 3 / 69. BD*( 1) I 1 - F 2 18.19 0.06 0.040 71. BD*( 1) I 1 - F 6 / 40. RY*( 4) I 1 2.27 11.57 0.264 71. BD*( 1) I 1 - F 6 / 57. RY*( 1) F 6 2.38 1.74 0.105 71. BD*( 1) I 1 - F 6 / 69. BD*( 1) I 1 - F 2 17.75 0.06 0.040 from unit 1 to unit 2 2. BD ( 1) I 1 - F 3 / 49. RY*( 1) F 4 0.86 2.19 0.039 3. BD ( 1) I 1 - F 6 / 49. RY*( 1) F 4 0.85 2.19 0.039 11. LP*( 1) I 1 / 49. RY*( 1) F 4 0.35 1.85 0.036 11. LP*( 1) I 1 / 52. RY*( 4) F 4 0.05 1.47 0.012 17. LP ( 3) F 3 / 51. RY*( 3) F 4 0.07 1.31 0.009 28. LP ( 3) F 6 / 50. RY*( 2) F 4 0.09 1.31 0.010 70. BD*( 1) I 1 - F 3 / 49. RY*( 1) F 4 0.76 1.78 0.060 70. BD*( 1) I 1 - F 3 / 52. RY*( 4) F 4 0.16 1.41 0.024 71. BD*( 1) I 1 - F 6 / 49. RY*( 1) F 4 0.76 1.78 0.060 71. BD*( 1) I 1 - F 6 / 52. RY*( 4) F 4 0.16 1.41 0.024 from unit 1 to unit 3 1. BD ( 1) I 1 - F 2 / 53. RY*( 1) F 5 0.29 2.19 0.023 2. BD ( 1) I 1 - F 3 / 53. RY*( 1) F 5 0.85 2.15 0.039 3. BD ( 1) I 1 - F 6 / 53. RY*( 1) F 5 0.05 2.15 0.010 3. BD ( 1) I 1 - F 6 / 56. RY*( 4) F 5 0.06 1.85 0.009 11. LP*( 1) I 1 / 53. RY*( 1) F 5 0.91 1.81 0.058 11. LP*( 1) I 1 / 56. RY*( 4) F 5 0.13 1.51 0.020 13. LP ( 2) F 2 / 54. RY*( 2) F 5 0.06 1.33 0.008 69. BD*( 1) I 1 - F 2 / 53. RY*( 1) F 5 0.31 1.68 0.042 69. BD*( 1) I 1 - F 2 / 56. RY*( 4) F 5 0.08 1.38 0.019 70. BD*( 1) I 1 - F 3 / 53. RY*( 1) F 5 0.57 1.74 0.051 70. BD*( 1) I 1 - F 3 / 56. RY*( 4) F 5 0.14 1.44 0.023 71. BD*( 1) I 1 - F 6 / 53. RY*( 1) F 5 0.10 1.74 0.021 from unit 1 to unit 4 1. BD ( 1) I 1 - F 2 / 61. RY*( 1) F 7 0.28 2.19 0.023 2. BD ( 1) I 1 - F 3 / 61. RY*( 1) F 7 0.05 2.15 0.010 2. BD ( 1) I 1 - F 3 / 64. RY*( 4) F 7 0.06 1.85 0.009 3. BD ( 1) I 1 - F 6 / 61. RY*( 1) F 7 0.86 2.15 0.039 11. LP*( 1) I 1 / 61. RY*( 1) F 7 0.93 1.81 0.058 11. LP*( 1) I 1 / 64. RY*( 4) F 7 0.13 1.51 0.020 69. BD*( 1) I 1 - F 2 / 61. RY*( 1) F 7 0.30 1.68 0.042 69. BD*( 1) I 1 - F 2 / 64. RY*( 4) F 7 0.08 1.38 0.019 70. BD*( 1) I 1 - F 3 / 61. RY*( 1) F 7 0.10 1.74 0.021 71. BD*( 1) I 1 - F 6 / 61. RY*( 1) F 7 0.57 1.74 0.051 71. BD*( 1) I 1 - F 6 / 64. RY*( 4) F 7 0.14 1.44 0.023 from unit 1 to unit 5 1. BD ( 1) I 1 - F 2 / 65. RY*( 1) F 8 0.14 2.19 0.016 2. BD ( 1) I 1 - F 3 / 65. RY*( 1) F 8 0.82 2.15 0.038 3. BD ( 1) I 1 - F 6 / 65. RY*( 1) F 8 0.81 2.15 0.038 11. LP*( 1) I 1 / 65. RY*( 1) F 8 0.27 1.81 0.032 13. LP ( 2) F 2 / 66. RY*( 2) F 8 0.06 1.33 0.008 69. BD*( 1) I 1 - F 2 / 65. RY*( 1) F 8 0.16 1.68 0.031 70. BD*( 1) I 1 - F 3 / 65. RY*( 1) F 8 0.54 1.74 0.050 70. BD*( 1) I 1 - F 3 / 68. RY*( 4) F 8 0.13 1.44 0.022 71. BD*( 1) I 1 - F 6 / 65. RY*( 1) F 8 0.54 1.74 0.050 71. BD*( 1) I 1 - F 6 / 68. RY*( 4) F 8 0.13 1.44 0.022 from unit 2 to unit 1 6. CR ( 1) F 4 / 11. LP*( 1) I 1 0.39 24.16 0.112 6. CR ( 1) F 4 / 37. RY*( 1) I 1 0.49 24.94 0.098 6. CR ( 1) F 4 / 69. BD*( 1) I 1 - F 2 1.54 24.29 0.197 6. CR ( 1) F 4 / 70. BD*( 1) I 1 - F 3 0.69 24.23 0.138 6. CR ( 1) F 4 / 71. BD*( 1) I 1 - F 6 0.69 24.23 0.138 18. LP ( 1) F 4 / 11. LP*( 1) I 1 2.67 0.95 0.057 18. LP ( 1) F 4 / 37. RY*( 1) I 1 2.76 1.72 0.062 18. LP ( 1) F 4 / 40. RY*( 4) I 1 0.07 12.58 0.026 18. LP ( 1) F 4 / 69. BD*( 1) I 1 - F 2 10.76 1.08 0.109 18. LP ( 1) F 4 / 70. BD*( 1) I 1 - F 3 4.51 1.02 0.072 18. LP ( 1) F 4 / 71. BD*( 1) I 1 - F 6 4.47 1.02 0.072 19. LP ( 2) F 4 / 11. LP*( 1) I 1 3.00 0.09 0.019 19. LP ( 2) F 4 / 38. RY*( 2) I 1 0.07 0.91 0.007 19. LP ( 2) F 4 / 46. RY*( 2) F 3 0.07 1.33 0.009 19. LP ( 2) F 4 / 70. BD*( 1) I 1 - F 3 6.22 0.16 0.033 19. LP ( 2) F 4 / 71. BD*( 1) I 1 - F 6 3.96 0.16 0.027 20. LP ( 3) F 4 / 11. LP*( 1) I 1 17.92 0.09 0.046 20. LP ( 3) F 4 / 39. RY*( 3) I 1 0.06 0.91 0.007 20. LP ( 3) F 4 / 69. BD*( 1) I 1 - F 2 0.19 0.22 0.007 20. LP ( 3) F 4 / 70. BD*( 1) I 1 - F 3 0.05 0.16 0.003 20. LP ( 3) F 4 / 71. BD*( 1) I 1 - F 6 2.57 0.16 0.021 21. LP ( 4) F 4 / 11. LP*( 1) I 1 43.07 0.19 0.087 21. LP ( 4) F 4 / 40. RY*( 4) I 1 2.41 11.82 0.172 21. LP ( 4) F 4 / 44. RY*( 4) F 2 0.06 1.66 0.010 21. LP ( 4) F 4 / 69. BD*( 1) I 1 - F 2 47.04 0.32 0.109 21. LP ( 4) F 4 / 70. BD*( 1) I 1 - F 3 73.57 0.26 0.127 21. LP ( 4) F 4 / 71. BD*( 1) I 1 - F 6 73.00 0.26 0.126 within unit 2 None above threshold from unit 2 to unit 3 20. LP ( 3) F 4 / 54. RY*( 2) F 5 0.06 1.33 0.008 from unit 2 to unit 4 None above threshold from unit 2 to unit 5 20. LP ( 3) F 4 / 66. RY*( 2) F 8 0.06 1.33 0.008 from unit 3 to unit 1 7. CR ( 1) F 5 / 11. LP*( 1) I 1 1.93 24.12 0.247 7. CR ( 1) F 5 / 38. RY*( 2) I 1 0.14 24.94 0.054 7. CR ( 1) F 5 / 39. RY*( 3) I 1 0.24 24.94 0.069 7. CR ( 1) F 5 / 69. BD*( 1) I 1 - F 2 0.25 24.25 0.079 7. CR ( 1) F 5 / 70. BD*( 1) I 1 - F 3 0.50 24.19 0.118 7. CR ( 1) F 5 / 71. BD*( 1) I 1 - F 6 0.30 24.19 0.090 22. LP ( 1) F 5 / 11. LP*( 1) I 1 14.20 0.93 0.131 22. LP ( 1) F 5 / 38. RY*( 2) I 1 0.93 1.75 0.036 22. LP ( 1) F 5 / 39. RY*( 3) I 1 1.56 1.75 0.047 22. LP ( 1) F 5 / 69. BD*( 1) I 1 - F 2 1.67 1.06 0.043 22. LP ( 1) F 5 / 70. BD*( 1) I 1 - F 3 3.62 1.00 0.064 22. LP ( 1) F 5 / 71. BD*( 1) I 1 - F 6 2.56 1.00 0.054 23. LP ( 2) F 5 / 11. LP*( 1) I 1 7.82 0.05 0.023 23. LP ( 2) F 5 / 69. BD*( 1) I 1 - F 2 0.06 0.18 0.003 23. LP ( 2) F 5 / 70. BD*( 1) I 1 - F 3 2.38 0.12 0.018 23. LP ( 2) F 5 / 71. BD*( 1) I 1 - F 6 2.35 0.12 0.018 24. LP ( 3) F 5 / 11. LP*( 1) I 1 2.33 0.06 0.013 24. LP ( 3) F 5 / 37. RY*( 1) I 1 0.15 0.83 0.010 24. LP ( 3) F 5 / 43. RY*( 3) F 2 0.10 1.31 0.010 24. LP ( 3) F 5 / 69. BD*( 1) I 1 - F 2 7.63 0.18 0.038 24. LP ( 3) F 5 / 70. BD*( 1) I 1 - F 3 0.77 0.12 0.010 24. LP ( 3) F 5 / 71. BD*( 1) I 1 - F 6 0.77 0.13 0.010 25. LP ( 4) F 5 / 11. LP*( 1) I 1 254.85 0.12 0.173 25. LP ( 4) F 5 / 40. RY*( 4) I 1 1.51 11.76 0.136 25. LP ( 4) F 5 / 69. BD*( 1) I 1 - F 2 27.95 0.25 0.075 25. LP ( 4) F 5 / 70. BD*( 1) I 1 - F 3 68.19 0.19 0.106 25. LP ( 4) F 5 / 71. BD*( 1) I 1 - F 6 6.01 0.19 0.032 from unit 3 to unit 2 24. LP ( 3) F 5 / 50. RY*( 2) F 4 0.09 1.31 0.010 within unit 3 None above threshold from unit 3 to unit 4 None above threshold from unit 3 to unit 5 None above threshold from unit 4 to unit 1 9. CR ( 1) F 7 / 11. LP*( 1) I 1 1.96 24.12 0.249 9. CR ( 1) F 7 / 38. RY*( 2) I 1 0.14 24.94 0.053 9. CR ( 1) F 7 / 39. RY*( 3) I 1 0.24 24.94 0.069 9. CR ( 1) F 7 / 69. BD*( 1) I 1 - F 2 0.23 24.25 0.075 9. CR ( 1) F 7 / 70. BD*( 1) I 1 - F 3 0.29 24.19 0.089 9. CR ( 1) F 7 / 71. BD*( 1) I 1 - F 6 0.51 24.19 0.119 29. LP ( 1) F 7 / 11. LP*( 1) I 1 14.45 0.93 0.132 29. LP ( 1) F 7 / 38. RY*( 2) I 1 0.91 1.75 0.036 29. LP ( 1) F 7 / 39. RY*( 3) I 1 1.58 1.75 0.047 29. LP ( 1) F 7 / 69. BD*( 1) I 1 - F 2 1.53 1.06 0.041 29. LP ( 1) F 7 / 70. BD*( 1) I 1 - F 3 2.47 1.00 0.053 29. LP ( 1) F 7 / 71. BD*( 1) I 1 - F 6 3.67 1.00 0.064 30. LP ( 2) F 7 / 11. LP*( 1) I 1 7.32 0.05 0.022 30. LP ( 2) F 7 / 69. BD*( 1) I 1 - F 2 0.06 0.18 0.003 30. LP ( 2) F 7 / 70. BD*( 1) I 1 - F 3 2.41 0.12 0.018 30. LP ( 2) F 7 / 71. BD*( 1) I 1 - F 6 2.50 0.12 0.019 31. LP ( 3) F 7 / 11. LP*( 1) I 1 2.34 0.06 0.013 31. LP ( 3) F 7 / 37. RY*( 1) I 1 0.15 0.83 0.010 31. LP ( 3) F 7 / 42. RY*( 2) F 2 0.10 1.31 0.010 31. LP ( 3) F 7 / 69. BD*( 1) I 1 - F 2 7.68 0.18 0.038 31. LP ( 3) F 7 / 70. BD*( 1) I 1 - F 3 0.87 0.12 0.011 31. LP ( 3) F 7 / 71. BD*( 1) I 1 - F 6 0.75 0.13 0.010 32. LP ( 4) F 7 / 11. LP*( 1) I 1 257.99 0.13 0.175 32. LP ( 4) F 7 / 40. RY*( 4) I 1 1.52 11.76 0.136 32. LP ( 4) F 7 / 69. BD*( 1) I 1 - F 2 26.45 0.25 0.073 32. LP ( 4) F 7 / 70. BD*( 1) I 1 - F 3 5.63 0.19 0.031 32. LP ( 4) F 7 / 71. BD*( 1) I 1 - F 6 68.57 0.20 0.107 from unit 4 to unit 2 31. LP ( 3) F 7 / 51. RY*( 3) F 4 0.10 1.31 0.010 from unit 4 to unit 3 None above threshold within unit 4 None above threshold from unit 4 to unit 5 None above threshold from unit 5 to unit 1 10. CR ( 1) F 8 / 11. LP*( 1) I 1 2.04 24.13 0.254 10. CR ( 1) F 8 / 39. RY*( 3) I 1 0.37 24.94 0.086 10. CR ( 1) F 8 / 70. BD*( 1) I 1 - F 3 0.44 24.19 0.111 10. CR ( 1) F 8 / 71. BD*( 1) I 1 - F 6 0.45 24.19 0.111 33. LP ( 1) F 8 / 11. LP*( 1) I 1 15.24 0.93 0.136 33. LP ( 1) F 8 / 39. RY*( 3) I 1 2.43 1.75 0.058 33. LP ( 1) F 8 / 70. BD*( 1) I 1 - F 3 3.19 1.00 0.060 33. LP ( 1) F 8 / 71. BD*( 1) I 1 - F 6 3.20 1.00 0.060 34. LP ( 2) F 8 / 38. RY*( 2) I 1 0.06 0.87 0.006 34. LP ( 2) F 8 / 70. BD*( 1) I 1 - F 3 2.48 0.12 0.018 34. LP ( 2) F 8 / 71. BD*( 1) I 1 - F 6 2.56 0.12 0.019 35. LP ( 3) F 8 / 11. LP*( 1) I 1 2.23 0.06 0.013 35. LP ( 3) F 8 / 37. RY*( 1) I 1 0.15 0.83 0.010 35. LP ( 3) F 8 / 42. RY*( 2) F 2 0.07 1.31 0.008 35. LP ( 3) F 8 / 69. BD*( 1) I 1 - F 2 7.66 0.18 0.038 35. LP ( 3) F 8 / 70. BD*( 1) I 1 - F 3 0.78 0.12 0.010 35. LP ( 3) F 8 / 71. BD*( 1) I 1 - F 6 0.80 0.13 0.011 36. LP ( 4) F 8 / 11. LP*( 1) I 1 204.07 0.13 0.155 36. LP ( 4) F 8 / 40. RY*( 4) I 1 1.53 11.76 0.137 36. LP ( 4) F 8 / 69. BD*( 1) I 1 - F 2 4.03 0.25 0.029 36. LP ( 4) F 8 / 70. BD*( 1) I 1 - F 3 62.09 0.19 0.101 36. LP ( 4) F 8 / 71. BD*( 1) I 1 - F 6 61.99 0.20 0.102 from unit 5 to unit 2 35. LP ( 3) F 8 / 51. RY*( 3) F 4 0.06 1.31 0.008 from unit 5 to unit 3 None above threshold from unit 5 to unit 4 None above threshold within unit 5 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 2 1.94112 -0.81281 71(g),70(g),69(g),53(r) 61(r),65(r) 2. BD ( 1) I 1 - F 3 1.95000 -0.77293 70(g),69(g),71(g),49(r) 53(r),65(r),64(r),61(r) 3. BD ( 1) I 1 - F 6 1.94971 -0.77360 71(g),69(g),70(g),61(r) 49(r),65(r),56(r),53(r) 4. CR ( 1) F 2 2.00000 -24.59753 5. CR ( 1) F 3 1.99999 -24.55909 8. CR ( 1) F 6 1.99999 -24.55894 11. LP*( 1) I 1 0.78019 -0.43399 70(g),71(g),69(g),61(r) 53(r),49(r),65(r),64(r) 56(r),52(r) 12. LP ( 1) F 2 1.99055 -1.38012 37(v),11(v) 13. LP ( 2) F 2 1.96979 -0.52561 11(v),71(v),54(r),66(r) 14. LP ( 3) F 2 1.96921 -0.52566 70(v),71(v),11(v) 15. LP ( 1) F 3 1.98931 -1.36501 71(v),38(v),11(v) 16. LP ( 2) F 3 1.98451 -0.48720 11(v),71(v) 17. LP ( 3) F 3 1.96420 -0.48994 69(v),11(v),71(v),70(g) 51(r) 26. LP ( 1) F 6 1.98931 -1.36478 70(v),38(v),11(v) 27. LP ( 2) F 6 1.98443 -0.48741 11(v),70(v) 28. LP ( 3) F 6 1.96421 -0.49013 69(v),11(v),70(v),71(g) 50(r) 37. RY*( 1) I 1 0.00842 0.34361 38. RY*( 2) I 1 0.00721 0.38541 39. RY*( 3) I 1 0.00697 0.38588 40. RY*( 4) I 1 0.00006 11.20412 41. RY*( 1) F 2 0.00265 1.41943 42. RY*( 2) F 2 0.00044 0.82286 43. RY*( 3) F 2 0.00045 0.82281 44. RY*( 4) F 2 0.00010 1.03802 45. RY*( 1) F 3 0.00280 1.37802 46. RY*( 2) F 3 0.00028 0.80645 47. RY*( 3) F 3 0.00014 0.87799 48. RY*( 4) F 3 0.00011 1.07459 57. RY*( 1) F 6 0.00281 1.37831 58. RY*( 2) F 6 0.00028 0.80650 59. RY*( 3) F 6 0.00014 0.87781 60. RY*( 4) F 6 0.00011 1.07467 69. BD*( 1) I 1 - F 2 0.46231 -0.30527 70(g),71(g),11(g),40(g) 41(g),53(r),61(r),65(r) 56(r),64(r) 70. BD*( 1) I 1 - F 3 0.60317 -0.36535 71(g),11(g),69(g),45(g) 40(g),49(r),53(r),65(r) 52(r),56(r),68(r),61(r) 71. BD*( 1) I 1 - F 6 0.60168 -0.36441 70(g),11(g),69(g),57(g) 40(g),49(r),61(r),65(r) 52(r),64(r),68(r),53(r) ------------------------------- Total Lewis 75.64632 ( 96.8252%) Valence non-Lewis 2.44735 ( 3.1325%) Rydberg non-Lewis 0.03298 ( 0.0422%) ------------------------------- Total unit 1 78.12665 (100.0000%) Charge unit 1 1.87335 Molecular unit 2 (F) 6. CR ( 1) F 4 2.00000 -24.59769 69(r),70(r),71(r),11(r) 37(r) 18. LP ( 1) F 4 1.99054 -1.38041 69(r),70(r),71(r),11(r) 37(r),40(r) 19. LP ( 2) F 4 1.96978 -0.52574 70(r),71(r),11(r),38(r) 46(r) 20. LP ( 3) F 4 1.96919 -0.52578 11(r),71(r),69(r),70(r) 54(r),66(r),39(r) 21. LP ( 4) F 4 1.53468 -0.62050 70(r),71(r),11(r),69(r) 40(r),44(r) 49. RY*( 1) F 4 0.00219 1.41812 50. RY*( 2) F 4 0.00044 0.82282 51. RY*( 3) F 4 0.00045 0.82274 52. RY*( 4) F 4 0.00010 1.04075 ------------------------------- Total Lewis 9.46420 ( 99.9664%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00318 ( 0.0336%) ------------------------------- Total unit 2 9.46737 (100.0000%) Charge unit 2 -0.46737 Molecular unit 3 (F) 7. CR ( 1) F 5 1.99999 -24.55899 11(r),70(r),71(r),69(r) 39(r),38(r) 22. LP ( 1) F 5 1.98931 -1.36499 11(r),70(r),71(r),69(r) 39(r),38(r) 23. LP ( 2) F 5 1.98451 -0.48712 11(r),70(r),71(r),69(r) 24. LP ( 3) F 5 1.96423 -0.48985 69(r),11(r),70(r),71(r) 37(r),43(r),50(r) 25. LP ( 4) F 5 1.52756 -0.55897 11(r),70(r),69(r),71(r) 40(r) 53. RY*( 1) F 5 0.00229 1.37523 54. RY*( 2) F 5 0.00028 0.80660 55. RY*( 3) F 5 0.00014 0.87804 56. RY*( 4) F 5 0.00011 1.07908 ------------------------------- Total Lewis 9.46561 ( 99.9701%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00283 ( 0.0299%) ------------------------------- Total unit 3 9.46844 (100.0000%) Charge unit 3 -0.46844 Molecular unit 4 (F) 9. CR ( 1) F 7 1.99999 -24.55888 11(r),71(r),70(r),69(r) 39(r),38(r) 29. LP ( 1) F 7 1.98931 -1.36485 11(r),71(r),70(r),69(r) 39(r),38(r) 30. LP ( 2) F 7 1.98446 -0.48723 11(r),71(r),70(r),69(r) 31. LP ( 3) F 7 1.96424 -0.48995 69(r),11(r),70(r),71(r) 37(r),51(r),42(r) 32. LP ( 4) F 7 1.52802 -0.55948 11(r),71(r),69(r),70(r) 40(r) 61. RY*( 1) F 7 0.00230 1.37545 62. RY*( 2) F 7 0.00028 0.80662 63. RY*( 3) F 7 0.00014 0.87796 64. RY*( 4) F 7 0.00011 1.07915 ------------------------------- Total Lewis 9.46603 ( 99.9700%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00284 ( 0.0300%) ------------------------------- Total unit 4 9.46887 (100.0000%) Charge unit 4 -0.46887 Molecular unit 5 (F) 10. CR ( 1) F 8 1.99999 -24.55906 11(r),71(r),70(r),39(r) 33. LP ( 1) F 8 1.98931 -1.36505 11(r),70(r),71(r),39(r) 34. LP ( 2) F 8 1.98447 -0.48734 71(r),70(r),38(r) 35. LP ( 3) F 8 1.96420 -0.49007 69(r),11(r),71(r),70(r) 37(r),42(r),51(r) 36. LP ( 4) F 8 1.52784 -0.55947 11(r),70(r),71(r),69(r) 40(r) 65. RY*( 1) F 8 0.00230 1.37548 66. RY*( 2) F 8 0.00028 0.80642 67. RY*( 3) F 8 0.00014 0.87786 68. RY*( 4) F 8 0.00011 1.07887 ------------------------------- Total Lewis 9.46582 ( 99.9701%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00284 ( 0.0299%) ------------------------------- Total unit 5 9.46866 (100.0000%) Charge unit 5 -0.46866 1|1|UNPC-CHWS-LAP48|SP|RB3LYP|LANL2DZ|F7I1|YTW08|08-Feb-2011|0||# b3ly p/lanl2dz pop=(nbo,full) geom=connectivity||Title Card Required||0,1|I ,0,-0.00019838,-0.00005319,0.00021469|F,0,-0.00151087,0.00500775,-1.94 032768|F,0,-1.62987699,1.14714578,0.02378454|F,0,0.00528769,-0.0084323 3,1.94079086|F,0,0.58641915,1.90467058,-0.01303196|F,0,0.64394164,-1.8 8445321,-0.00286194|F,0,1.9916099,0.03085767,0.0054985|F,0,-1.59470226 ,-1.19448301,-0.01511661||Version=IA32W-G09RevB.01|State=1-A|HF=-709.9 515518|RMSD=5.136e-009|Dipole=-0.002217,-0.0003042,0.0019625|Quadrupol e=-1.2044326,-1.2026238,2.4070564,-0.000208,0.0019664,-0.0038806|PG=C0 1 [X(F7I1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 03:22:52 2011.