Entering Link 1 = C:\G03W\l1.exe PID= 4188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2011 ****************************************** %chk=F:\new mini project\IF7\IF7_OPTlandz.chk ----------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I -0.0002 -0.00005 0.00022 F -0.00151 0.00501 -1.94033 F -1.62988 1.14715 0.02379 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.904670 -0.013032 6 9 0 0.643942 -1.884453 -0.002862 7 9 0 1.991610 0.030858 0.005498 8 9 0 -1.594702 -1.194483 -0.015117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940550 0.000000 3 F 1.993107 2.795317 0.000000 4 F 1.940602 3.881148 2.772010 0.000000 5 F 1.993054 2.769268 2.342470 2.795549 0.000000 6 F 1.991454 2.782166 3.789664 2.775810 3.789573 7 F 1.992055 2.785577 3.789670 2.773514 2.342238 8 F 1.992321 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 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 -0.001514 0.005007 -1.940328 3 9 0 -1.630584 1.146142 0.023785 4 9 0 0.005293 -0.008429 1.940791 5 9 0 0.585245 1.905031 -0.013032 6 9 0 0.645103 -1.884056 -0.002862 7 9 0 1.991590 0.032085 0.005498 8 9 0 -1.593966 -1.195465 -0.015117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239609 1.5237906 1.3402845 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 431.2343028210 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3819. LDataN: DoStor=F MaxTD1= 4 Len= 56 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 integrals in memory in canonical form, NReq= 5063235. 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(RB+HF-LYP) = -709.951551487 A.U. after 20 cycles Convg = 0.3034D-08 -V/T = 2.0156 S**2 = 0.0000 Range of M.O.s used for correlation: 1 71 NBasis= 71 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 71 NOA= 35 NOB= 35 NVA= 36 NVB= 36 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3819. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=1. Defaulting to unpruned grid for atomic number 53. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4068361. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 45.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 (A)--O (A)--O (A)--O (A)--O (A)--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 -0.02185 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 -0.03710 -0.05660 0.99609 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 0.02185 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 -0.01053 -0.01627 -0.02851 37 2S 0.00003 0.00004 -0.00019 -0.00027 -0.00011 38 3S -0.00008 -0.00010 0.00038 0.00055 -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 -0.17156 0.98270 0.04849 46 2S 0.00003 0.00003 -0.00073 0.00446 0.00005 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 -0.01094 -0.02158 -0.02715 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 0.98342 0.16889 0.04543 64 2S 0.00003 0.00003 0.00444 0.00081 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 -0.00041 -0.00009 -0.00005 71 5PZ -0.00016 0.00014 -0.00001 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--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 0.07990 4 3PY -0.00001 0.00003 -0.00049 -0.00055 -0.10363 5 3PZ 0.00000 0.00000 0.00005 0.12503 -0.00051 6 4PX 0.00095 0.00050 0.00004 0.00001 0.01012 7 4PY -0.00022 0.00099 -0.00003 -0.00003 -0.01312 8 4PZ 0.00000 0.00000 -0.00003 0.00300 -0.00004 9 2 F 1S 0.00002 0.00003 -0.10973 0.17225 0.00797 10 2S 0.00002 0.00004 0.24221 -0.37348 -0.01701 11 3S -0.00006 -0.00010 0.20255 -0.35286 -0.01742 12 4PX 0.00003 0.00002 0.00005 -0.00004 0.00336 13 4PY -0.00001 0.00003 -0.00018 0.00021 -0.00441 14 4PZ 0.00000 0.00000 0.06378 -0.08049 -0.00285 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 0.01883 0.03212 -0.06450 -0.00051 0.14094 19 2S -0.00009 0.00014 0.14384 0.00109 -0.30646 20 3S 0.00042 -0.00013 0.10994 0.00107 -0.28418 21 4PX 0.00002 0.00000 0.03376 0.00025 -0.05258 22 4PY 0.00001 -0.00002 -0.02375 -0.00019 0.03360 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 -0.00356 -0.00007 0.01292 26 5PZ 0.00000 0.00000 -0.00004 0.00120 0.00025 27 4 F 1S 0.00002 0.00003 -0.10996 -0.17250 0.00833 28 2S 0.00003 0.00004 0.24269 0.37400 -0.01778 29 3S -0.00006 -0.00010 0.20305 0.35345 -0.01819 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 -0.22166 0.97357 -0.06448 0.00098 0.08350 37 2S -0.00097 0.00440 0.14382 -0.00211 -0.18160 38 3S 0.00033 -0.00212 0.10989 -0.00196 -0.16825 39 4PX 0.00004 -0.00023 -0.01211 0.00016 0.01814 40 4PY 0.00019 -0.00075 -0.03947 0.00051 0.03312 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 0.01260 44 5PZ 0.00000 -0.00001 0.00001 0.00120 -0.00010 45 6 F 1S 0.01673 0.01979 -0.06524 -0.00015 -0.14922 46 2S 0.00015 -0.00007 0.14548 0.00032 0.32419 47 3S 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0.00000 0.00000 0.00012 70 5PY 0.00001 0.00000 0.00000 0.00000 0.00008 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5PY 0.26214 62 5PZ 0.00000 0.26901 63 8 F 1S 0.00000 0.00000 2.12846 64 2S 0.00000 0.00000 -0.07769 0.62703 65 3S 0.00000 0.00000 -0.05210 0.47764 0.61215 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX -0.00004 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.92453 67 4PY 0.00000 1.03090 68 4PZ 0.00000 0.00000 1.12329 69 5PX 0.22576 0.00000 0.00000 0.23062 70 5PY 0.00000 0.24635 0.00000 0.00000 0.24443 71 5PZ 0.00000 0.00000 0.27107 0.00000 0.00000 71 71 5PZ 0.26895 Gross orbital populations: 1 1 1 I 1S 0.69975 2 2S 1.06057 3 3PX 0.78885 4 3PY 0.78883 5 3PZ 0.74589 6 4PX 0.12113 7 4PY 0.12116 8 4PZ 0.14127 9 2 F 1S 1.99944 10 2S 1.02148 11 3S 0.96631 12 4PX 1.41706 13 4PY 1.41753 14 4PZ 1.03286 15 5PX 0.53919 16 5PY 0.53919 17 5PZ 0.41413 18 3 F 1S 1.99944 19 2S 1.01725 20 3S 0.96959 21 4PX 1.16356 22 4PY 1.30453 23 4PZ 1.40080 24 5PX 0.46138 25 5PY 0.49866 26 5PZ 0.55222 27 4 F 1S 1.99944 28 2S 1.02150 29 3S 0.96630 30 4PX 1.41752 31 4PY 1.41704 32 4PZ 1.03284 33 5PX 0.53916 34 5PY 0.53916 35 5PZ 0.41415 36 5 F 1S 1.99944 37 2S 1.01722 38 3S 0.96961 39 4PX 1.40627 40 4PY 1.06183 41 4PZ 1.40085 42 5PX 0.52560 43 5PY 0.43445 44 5PZ 0.55226 45 6 F 1S 1.99944 46 2S 1.01717 47 3S 0.96963 48 4PX 1.39839 49 4PY 1.07008 50 4PZ 1.40089 51 5PX 0.52355 52 5PY 0.43640 53 5PZ 0.55228 54 7 F 1S 1.99944 55 2S 1.01717 56 3S 0.96964 57 4PX 1.02626 58 4PY 1.44207 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 1.17591 67 4PY 1.29235 68 4PZ 1.40085 69 5PX 0.46457 70 5PY 0.49544 71 5PZ 0.55224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 3.890600 0.071792 0.086776 0.071811 0.086764 0.086470 2 F 0.071792 9.328357 -0.010290 0.000475 -0.011006 -0.010649 3 F 0.086776 -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 9.372186 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 0.086653 -0.010939 -0.035244 -0.010403 0.000175 -0.035209 7 8 1 I 0.086587 0.086653 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 9.372786 0.000178 8 F 0.000178 9.372419 Mulliken atomic charges: 1 1 I 2.532547 2 F -0.347192 3 F -0.367437 4 F -0.347105 5 F -0.367536 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 I 2.532547 2 F -0.347192 3 F -0.367437 4 F -0.347105 5 F -0.367536 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 I 2.876618 2 F -0.457556 3 F -0.391873 4 F -0.457644 5 F -0.391983 6 F -0.392771 7 F -0.392479 8 F -0.392312 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 I 2.876618 2 F -0.457556 3 F -0.391873 4 F -0.457644 5 F -0.391983 6 F -0.392771 7 F -0.392479 8 F -0.392312 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1017.7750 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= -0.0576 XZZ= -0.0171 YZZ= 0.0113 YYZ= 0.0710 XYZ= 0.1217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6834 YYYY= -378.6182 ZZZZ= -297.8793 XXXY= -0.0103 XXXZ= 0.0066 YYYX= 0.0057 YYYZ= 0.0024 ZZZX= -0.0478 ZZZY= 0.0947 XXYY= -126.2081 XXZZ= -101.8596 YYZZ= -101.8492 XXYZ= -0.1391 YYXZ= 0.0627 ZZXY= 0.0006 N-N= 4.312343028210D+02 E-N=-2.549775262516D+03 KE= 6.990211091900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -24.82803 37.17621 2 (A)--O -24.82789 37.17629 3 (A)--O -24.78709 37.17637 4 (A)--O -24.78707 37.17627 5 (A)--O -24.78702 37.17642 6 (A)--O -24.78693 37.17642 7 (A)--O -24.78692 37.17645 8 (A)--O -1.34623 2.83636 9 (A)--O -1.30413 3.70757 10 (A)--O -1.26952 3.62017 11 (A)--O -1.26948 3.62016 12 (A)--O -1.26835 3.89149 13 (A)--O -1.22919 4.05533 14 (A)--O -1.22898 4.05547 15 (A)--O -0.91013 2.06178 16 (A)--O -0.67907 2.23810 17 (A)--O -0.66472 2.20445 18 (A)--O -0.66471 2.20427 19 (A)--O -0.54143 2.96973 20 (A)--O -0.54142 2.96991 21 (A)--O -0.53679 3.19552 22 (A)--O -0.53602 2.87259 23 (A)--O -0.53589 2.87309 24 (A)--O -0.52315 3.24045 25 (A)--O -0.52315 3.24045 26 (A)--O -0.50666 3.10294 27 (A)--O -0.49252 3.28471 28 (A)--O -0.49237 3.28502 29 (A)--O -0.48708 3.32657 30 (A)--O -0.48706 3.32654 31 (A)--O -0.48142 3.29404 32 (A)--O -0.48127 3.29411 33 (A)--O -0.46651 3.41590 34 (A)--O -0.46648 3.41605 35 (A)--O -0.43843 3.67336 36 (A)--V -0.33357 3.38944 37 (A)--V -0.17736 2.83760 38 (A)--V -0.15167 2.89574 39 (A)--V -0.15163 2.89581 40 (A)--V 0.29450 1.54141 41 (A)--V 0.31274 1.57966 42 (A)--V 0.31276 1.57975 43 (A)--V 0.51755 3.39794 44 (A)--V 0.51759 3.39792 45 (A)--V 0.60456 3.61449 46 (A)--V 0.60474 3.61431 47 (A)--V 0.75999 3.27928 48 (A)--V 0.76303 3.36948 49 (A)--V 0.76308 3.36888 50 (A)--V 0.77929 3.36788 51 (A)--V 0.80734 3.74945 52 (A)--V 0.81509 3.48716 53 (A)--V 0.81539 3.49354 54 (A)--V 0.82457 3.63324 55 (A)--V 0.82467 3.63318 56 (A)--V 0.86015 3.43355 57 (A)--V 0.86016 3.43359 58 (A)--V 0.91356 3.57048 59 (A)--V 0.91359 3.57049 60 (A)--V 1.04044 3.50183 61 (A)--V 1.14233 3.69562 62 (A)--V 1.15208 3.53081 63 (A)--V 1.15218 3.52366 64 (A)--V 1.16084 4.90049 65 (A)--V 1.31540 4.97322 66 (A)--V 1.41969 5.21768 67 (A)--V 1.42000 5.21757 68 (A)--V 1.93566 5.33349 69 (A)--V 1.99471 5.33687 70 (A)--V 1.99478 5.33708 71 (A)--V 11.71132 2.84993 Total kinetic energy from orbitals= 6.990211091900D+02 Exact polarizability: 47.875 0.001 47.868 0.005 -0.010 41.217 Approx polarizability: 86.171 0.000 86.151 0.020 -0.041 74.033 ******************************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 ( 6291186 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) 1.68930 -0.49680 22 F 3 px Ryd( 3p) 0.00093 0.85951 23 F 3 py Val( 2p) 1.83858 -0.49192 24 F 3 py Ryd( 3p) 0.00057 0.86880 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) 1.94633 -0.48830 40 F 5 px Ryd( 3p) 0.00031 0.87556 41 F 5 py Val( 2p) 1.58161 -0.50025 42 F 5 py Ryd( 3p) 0.00119 0.85288 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) 1.93805 -0.48887 49 F 6 px Ryd( 3p) 0.00033 0.87490 50 F 6 py Val( 2p) 1.59060 -0.50039 51 F 6 py Ryd( 3p) 0.00117 0.85336 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) 1.54415 -0.50168 58 F 7 px Ryd( 3p) 0.00128 0.85052 59 F 7 py Val( 2p) 1.98427 -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) 1.70250 -0.49655 67 F 8 px Ryd( 3p) 0.00090 0.86031 68 F 8 py Val( 2p) 1.82575 -0.49249 69 F 8 py Ryd( 3p) 0.00060 0.86790 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 0.0977 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 -0.5932 -0.0131 0.4363 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 0.8032 -0.0010 -0.5646 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 0.2546 0.0057 -0.6952 -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 -0.3184 0.0004 0.9286 -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 0.7538 0.0028 0.5626 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 0.5157 -0.0014 0.8568 -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 0.8568 -0.0022 -0.5157 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 -0.1551 0.0028 0.1088 -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 0.5751 -0.0036 0.8181 -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 0.8564 -0.0023 -0.5163 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 -0.5163 0.0013 -0.8564 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 0.0531 -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 0.0026 0.0000 0.9559 -0.0059 -0.2935 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 -0.2886 -0.0031 -0.9383 -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 0.0592 -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 0.9460 -0.0058 0.3238 -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 0.0045 -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 0.0163 -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 -0.0157 -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 -0.1118 0.0021 -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 0.5997 -0.0037 -0.8001 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 0.7852 0.0084 0.5890 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 0.5976 0.0178 -0.8015 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 0.7995 -0.0031 0.5954 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 -0.5424 -0.0010 0.3815 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 -0.0094 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 -0.5742 -0.0051 -0.8187 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 0.6132 -0.0023 -0.4290 -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 0.1960 -0.0188 0.6382 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 -0.9560 0.0018 0.2931 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 -0.2180 -0.0044 -0.7118 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 0.2147 0.0016 -0.6271 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 0.9455 0.0020 0.3251 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 -0.2441 0.0038 0.7079 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 0.0109 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 -0.0170 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 -0.0130 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 -0.5339 0.0118 -0.4003 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 -0.5982 0.0049 0.8013 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 0.5974 0.0027 0.4446 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 0.0977 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 -0.5932 -0.0131 0.4363 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 0.8032 -0.0010 -0.5646 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 0.2546 0.0057 -0.6952 -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 -0.3184 0.0004 0.9286 -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 2 179.8 104.6 170.0 38.7 9.9 -- -- -- 2. BD ( 1) I 1 - F 3 89.3 144.9 69.6 143.7 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 59.0 -- -- -- -- 14. LP ( 3) F 2 -- -- 90.1 329.0 -- -- -- -- 16. LP ( 2) F 3 -- -- 90.0 54.9 -- -- -- -- 17. LP ( 3) F 3 -- -- 179.3 145.9 -- -- -- -- 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 -- -- 179.4 216.5 -- -- -- -- 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 -- -- 90.5 306.9 -- -- -- -- 35. LP ( 3) F 8 -- -- 179.3 82.0 -- -- -- -- 36. LP ( 4) F 8 -- -- 89.5 36.9 -- -- -- -- 69. BD*( 1) I 1 - F 2 179.8 104.6 170.0 38.7 9.9 -- -- -- 70. BD*( 1) I 1 - F 3 89.3 144.9 69.6 143.7 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 3.20 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 -0.81280 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 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 781 LenP2D= 5788. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -55.9479 -55.1708 -17.4157 -16.4945 0.0007 0.0007 Low frequencies --- 0.0009 26.6183 184.6341 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.6392046 23.6187723 25.1071452 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -55.9477 -55.1651 184.6329 Red. masses -- 18.9985 18.9985 19.2973 Frc consts -- 0.0350 0.0341 0.3876 IR Inten -- 0.0008 0.0013 5.6026 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 2 9 0.01 -0.01 0.00 0.01 0.01 0.00 0.62 0.11 0.00 3 9 0.01 0.00 0.63 -0.01 -0.01 0.01 -0.17 -0.11 0.01 4 9 0.01 -0.01 0.00 0.01 0.01 0.00 0.61 0.16 0.00 5 9 -0.01 0.00 -0.52 0.00 0.00 0.37 -0.23 0.01 0.02 6 9 0.00 0.00 0.19 -0.01 0.00 0.60 -0.24 -0.07 -0.04 7 9 0.00 0.01 0.20 0.00 -0.01 -0.60 -0.11 -0.05 0.01 8 9 0.00 0.01 -0.51 0.00 0.00 -0.38 -0.14 0.02 0.00 4 5 6 A A A Frequencies -- 184.9964 228.5525 229.1524 Red. masses -- 19.2942 19.0001 18.9993 Frc consts -- 0.3890 0.5848 0.5878 IR Inten -- 5.5516 0.0296 0.0183 Atom AN X Y Z X Y Z X Y Z 1 53 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.17 0.61 0.00 -0.52 -0.07 0.00 0.00 -0.55 0.00 3 9 -0.03 -0.19 0.00 0.00 0.01 -0.32 0.01 0.00 0.26 4 9 -0.11 0.63 0.00 0.54 0.00 0.00 -0.06 0.52 0.00 5 9 0.09 -0.13 0.00 0.00 0.01 0.15 0.01 0.00 0.39 6 9 0.01 -0.11 0.00 0.00 0.01 0.12 0.01 0.01 -0.40 7 9 0.03 -0.25 0.03 0.00 0.01 0.42 0.01 0.00 -0.02 8 9 0.10 -0.21 -0.02 -0.01 0.01 -0.34 0.00 0.01 -0.22 7 8 9 A A A Frequencies -- 254.5637 342.3378 342.5489 Red. masses -- 23.8015 24.0257 24.0178 Frc consts -- 0.9088 1.6590 1.6605 IR Inten -- 46.9426 61.9777 61.8846 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.21 0.08 0.20 0.00 0.20 -0.08 0.00 2 9 -0.01 0.00 0.29 -0.07 -0.18 0.00 -0.18 0.07 0.00 3 9 -0.01 0.00 -0.40 -0.35 -0.43 0.00 0.04 -0.20 -0.01 4 9 0.01 0.00 0.29 -0.07 -0.18 0.00 -0.18 0.07 0.00 5 9 0.00 0.00 -0.39 0.00 0.16 -0.01 -0.55 0.16 0.00 6 9 0.00 0.00 -0.40 -0.39 -0.01 0.00 -0.38 -0.24 0.00 7 9 0.00 0.00 -0.39 0.07 -0.53 0.00 0.14 0.22 0.00 8 9 0.00 0.00 -0.40 0.29 -0.16 0.00 -0.23 0.44 0.01 10 11 12 A A A Frequencies -- 423.0270 423.3421 499.0135 Red. masses -- 18.9985 18.9984 18.9986 Frc consts -- 2.0031 2.0061 2.7874 IR Inten -- 0.0006 0.0002 0.0020 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.37 -0.26 0.00 -0.10 -0.43 0.00 0.40 -0.38 -0.01 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 9 0.03 -0.24 0.00 0.57 -0.13 0.00 0.11 0.57 0.00 6 9 0.46 0.27 0.00 -0.33 0.09 0.00 0.22 0.03 0.00 7 9 0.21 -0.26 0.00 0.08 0.53 0.00 -0.37 -0.18 0.00 8 9 -0.33 0.48 0.00 -0.23 -0.07 0.00 -0.36 -0.03 0.00 13 14 15 A A A Frequencies -- 499.6861 514.5469 550.5330 Red. masses -- 18.9989 19.0001 24.0609 Frc consts -- 2.7949 2.9639 4.2966 IR Inten -- 0.0064 0.0229 56.3483 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.09 0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.17 -0.04 -0.02 -0.02 3 9 0.30 0.04 0.00 -0.37 0.25 0.01 -0.20 0.21 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.17 -0.04 -0.02 0.02 5 9 -0.25 -0.07 0.00 0.13 0.42 0.00 -0.07 -0.41 0.00 6 9 -0.18 0.55 0.00 0.14 -0.40 0.00 0.09 -0.05 0.00 7 9 0.46 -0.13 0.00 0.43 0.01 0.00 -0.56 0.02 0.00 8 9 -0.33 -0.40 0.00 -0.34 -0.26 0.00 -0.47 -0.37 0.00 16 17 18 A A A Frequencies -- 550.7400 553.7302 617.0781 Red. masses -- 24.0552 19.0046 24.7775 Frc consts -- 4.2989 3.4332 5.5589 IR Inten -- 56.3118 0.0885 79.3014 Atom AN X Y Z X Y Z X Y Z 1 53 -0.09 0.19 0.00 0.00 0.01 0.00 0.00 0.00 0.23 2 9 0.02 -0.04 -0.03 0.00 0.00 0.69 0.00 0.00 -0.69 3 9 0.45 -0.28 -0.01 -0.08 0.06 0.00 0.00 0.00 -0.04 4 9 0.02 -0.04 0.03 0.00 0.00 -0.69 0.00 0.00 -0.69 5 9 -0.17 -0.41 0.00 0.03 0.08 0.00 0.00 0.00 -0.03 6 9 0.19 -0.59 0.00 0.04 -0.12 0.00 0.00 0.00 -0.03 7 9 0.26 0.07 0.00 0.10 0.00 0.00 0.00 0.00 -0.03 8 9 -0.13 -0.02 0.00 -0.10 -0.07 0.00 0.00 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 259.88922 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1184.243791184.376091346.53589 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07314 0.07313 0.06432 Rotational constants (GHZ): 1.52396 1.52379 1.34028 2 imaginary frequencies ignored. Zero-point vibrational energy 38271.4 (Joules/Mol) 9.14709 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.65 266.17 328.84 329.70 366.26 (Kelvin) 492.55 492.85 608.64 609.09 717.97 718.94 740.32 792.09 792.39 796.69 887.84 Zero-point correction= 0.014577 (Hartree/Particle) Thermal correction to Energy= 0.022787 Thermal correction to Enthalpy= 0.023731 Thermal correction to Gibbs Free Energy= -0.018923 Sum of electronic and zero-point Energies= -709.936975 Sum of electronic and thermal Energies= -709.928765 Sum of electronic and thermal Enthalpies= -709.927820 Sum of electronic and thermal Free Energies= -709.970475 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.299 29.177 89.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.565 Rotational 0.889 2.981 29.025 Vibrational 12.522 23.216 18.183 Vibration 1 0.631 1.861 2.281 Vibration 2 0.631 1.860 2.277 Vibration 3 0.651 1.797 1.890 Vibration 4 0.652 1.797 1.886 Vibration 5 0.665 1.755 1.699 Vibration 6 0.721 1.591 1.201 Vibration 7 0.722 1.590 1.200 Vibration 8 0.785 1.420 0.882 Vibration 9 0.786 1.419 0.881 Vibration 10 0.854 1.252 0.661 Vibration 11 0.855 1.251 0.659 Vibration 12 0.870 1.218 0.623 Vibration 13 0.906 1.139 0.543 Vibration 14 0.906 1.138 0.543 Vibration 15 0.909 1.132 0.536 Vibration 16 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.505796D+09 8.703976 20.041645 Total V=0 0.256348D+16 15.408830 35.480143 Vib (Bot) 0.624335D-05 -5.204583 -11.983994 Vib (Bot) 1 0.108608D+01 0.035862 0.082574 Vib (Bot) 2 0.108381D+01 0.034952 0.080479 Vib (Bot) 3 0.862309D+00 -0.064337 -0.148142 Vib (Bot) 4 0.859827D+00 -0.065589 -0.151024 Vib (Bot) 5 0.765021D+00 -0.116327 -0.267852 Vib (Bot) 6 0.541600D+00 -0.266322 -0.613228 Vib (Bot) 7 0.541193D+00 -0.266648 -0.613979 Vib (Bot) 8 0.414116D+00 -0.382878 -0.881608 Vib (Bot) 9 0.413708D+00 -0.383306 -0.882595 Vib (Bot) 10 0.329644D+00 -0.481954 -1.109741 Vib (Bot) 11 0.329004D+00 -0.482798 -1.111684 Vib (Bot) 12 0.315267D+00 -0.501322 -1.154337 Vib (Bot) 13 0.284910D+00 -0.545293 -1.255583 Vib (Bot) 14 0.284746D+00 -0.545542 -1.256157 Vib (Bot) 15 0.282394D+00 -0.549144 -1.264452 Vib (Bot) 16 0.237719D+00 -0.623935 -1.436664 Vib (V=0) 0.316426D+02 1.500272 3.454504 Vib (V=0) 1 0.169565D+01 0.229335 0.528064 Vib (V=0) 2 0.169358D+01 0.228806 0.526845 Vib (V=0) 3 0.149678D+01 0.175159 0.403318 Vib (V=0) 4 0.149464D+01 0.174536 0.401883 Vib (V=0) 5 0.141392D+01 0.150426 0.346369 Vib (V=0) 6 0.123711D+01 0.092408 0.212778 Vib (V=0) 7 0.123681D+01 0.092303 0.212536 Vib (V=0) 8 0.114922D+01 0.060405 0.139087 Vib (V=0) 9 0.114896D+01 0.060306 0.138861 Vib (V=0) 10 0.109889D+01 0.040953 0.094298 Vib (V=0) 11 0.109853D+01 0.040814 0.093977 Vib (V=0) 12 0.109109D+01 0.037862 0.087182 Vib (V=0) 13 0.107548D+01 0.031601 0.072764 Vib (V=0) 14 0.107540D+01 0.031568 0.072689 Vib (V=0) 15 0.107424D+01 0.031099 0.071609 Vib (V=0) 16 0.105363D+01 0.022690 0.052245 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164679D+09 8.216638 18.919507 Rotational 0.491950D+06 5.691921 13.106132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000074943 0.000405100 -0.000152250 2 9 0.000000289 -0.000014195 -0.000140482 3 9 0.000036411 0.000007332 0.000168647 4 9 -0.000065063 0.000116113 0.000128125 5 9 -0.000014271 -0.000019207 0.000004131 6 9 0.000006232 -0.000386242 -0.000013536 7 9 0.000239760 -0.000019261 0.000042335 8 9 -0.000128415 -0.000089641 -0.000036970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405100 RMS 0.000146106 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 I -0.000075( 1) 0.000405( 9) -0.000152( 17) 2 F 0.000000( 2) -0.000014( 10) -0.000140( 18) 3 F 0.000036( 3) 0.000007( 11) 0.000169( 19) 4 F -0.000065( 4) 0.000116( 12) 0.000128( 20) 5 F -0.000014( 5) -0.000019( 13) 0.000004( 21) 6 F 0.000006( 6) -0.000386( 14) -0.000014( 22) 7 F 0.000240( 7) -0.000019( 15) 0.000042( 23) 8 F -0.000128( 8) -0.000090( 16) -0.000037( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000405100 RMS 0.000146106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00225 -0.00219 0.02506 0.02516 0.03756 Eigenvalues --- 0.03776 0.06708 0.11423 0.11432 0.12866 Eigenvalues --- 0.12885 0.17903 0.17952 0.19036 0.22044 Eigenvalues --- 0.61322 0.61361 0.74159 Eigenvalue 1 out of range, new value = 0.002250 Eigenvector: 1 X1 -0.00076 Y1 0.00096 Z1 -0.00017 X2 0.00800 Y2 -0.00869 Z2 -0.00160 X3 0.00555 Y3 -0.00287 Z3 0.63251 X4 0.00770 Y4 -0.00842 Z4 0.00092 X5 -0.00993 Y5 0.00015 Z5 -0.51511 X6 -0.00468 Y6 0.00103 Z6 0.18919 X7 -0.00283 Y7 0.00645 Z7 0.20168 X8 -0.00314 Y8 0.01150 Z8 -0.50745 Eigenvalue 2 out of range, new value = 0.002188 Eigenvector: 1 X1 -0.00101 Y1 -0.00118 Z1 0.00046 X2 0.01034 Y2 0.00947 Z2 0.00095 X3 -0.00622 Y3 -0.00835 Z3 0.00737 X4 0.00774 Y4 0.01093 Z4 0.00054 X5 -0.00369 Y5 0.00106 Z5 0.36610 X6 -0.00774 Y6 -0.00535 Z6 0.60209 X7 -0.00014 Y7 -0.00610 Z7 -0.60069 X8 0.00061 Y8 -0.00063 Z8 -0.37676 Angle between quadratic step and forces= 75.94 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000003 0.000010 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00037 -0.00007 0.00000 0.00020 0.00019 -0.00018 Y1 -0.00010 0.00041 0.00000 0.00023 0.00023 0.00013 Z1 0.00041 -0.00015 0.00000 -0.00069 -0.00068 -0.00027 X2 -0.00286 0.00000 0.00000 0.00027 0.00027 -0.00259 Y2 0.00946 -0.00001 0.00000 0.00035 0.00035 0.00981 Z2 -3.66669 -0.00014 0.00000 -0.00147 -0.00146 -3.66815 X3 -3.08002 0.00004 0.00000 0.00037 0.00037 -3.07965 Y3 2.16779 0.00001 0.00000 -0.00092 -0.00092 2.16687 Z3 0.04495 0.00017 0.00000 0.03751 0.03752 0.08247 X4 0.00999 -0.00007 0.00000 -0.00145 -0.00145 0.00854 Y4 -0.01593 0.00012 0.00000 0.00393 0.00393 -0.01200 Z4 3.66756 0.00013 0.00000 -0.00001 0.00000 3.66756 X5 1.10817 -0.00001 0.00000 -0.00043 -0.00043 1.10774 Y5 3.59930 -0.00002 0.00000 -0.00025 -0.00025 3.59905 Z5 -0.02463 0.00000 0.00000 -0.03015 -0.03013 -0.05476 X6 1.21687 0.00001 0.00000 -0.00015 -0.00015 1.21672 Y6 -3.56110 -0.00039 0.00000 -0.00224 -0.00224 -3.56334 Z6 -0.00541 -0.00001 0.00000 0.00542 0.00543 0.00002 X7 3.76360 0.00024 0.00000 0.00135 0.00135 3.76494 Y7 0.05831 -0.00002 0.00000 -0.00043 -0.00044 0.05788 Z7 0.01039 0.00004 0.00000 0.01532 0.01534 0.02572 X8 -3.01355 -0.00013 0.00000 -0.00014 -0.00014 -3.01369 Y8 -2.25725 -0.00009 0.00000 -0.00065 -0.00065 -2.25790 Z8 -0.02857 -0.00004 0.00000 -0.02602 -0.02600 -0.05457 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.037523 0.001800 NO RMS Displacement 0.011701 0.001200 NO Predicted change in Energy=-1.227544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|F7I1|PCUSER|08-Feb-2011|0||# freq b3l yp/lanl2dz geom=connectivity pop=(full,nbo)||Title Card Required||0,1| I,-0.000198,-0.000053,0.000215|F,-0.001511,0.005008,-1.940328|F,-1.629 877,1.147146,0.023785|F,0.005288,-0.008432,1.940791|F,0.586419,1.90467 ,-0.013032|F,0.643942,-1.884453,-0.002862|F,1.99161,0.030858,0.005498| F,-1.594702,-1.194483,-0.015117||Version=IA32W-G03RevE.01|State=1-A|HF =-709.9515515|RMSD=3.034e-009|RMSF=1.461e-004|ZeroPoint=0.0145768|Ther mal=0.0227868|Dipole=-0.0022155,-0.0003038,0.0019646|DipoleDeriv=2.871 0033,-0.0000114,-0.0004345,0.0001744,2.8714823,0.0008219,-0.0005641,0. 0010804,2.8873689,-0.4359674,-0.0007289,0.0000655,-0.0007382,-0.436780 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