Entering Link 1 = C:\G09W\l1.exe PID= 984. 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\IF3\if3_MOFINAL.chk ----------------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=cards ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I 0. 0.27538 0. F -1.92339 -0.00565 0. F 1.92397 -0.00756 0. F -0.00057 -1.60849 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005653 0.000000 3 9 0 1.923966 -0.007556 0.000000 4 9 0 -0.000572 -1.608492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.943817 0.000000 3 F 1.944659 3.847360 0.000000 4 F 1.883875 2.503265 2.503366 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005653 0.000000 3 9 0 1.923966 -0.007556 0.000000 4 9 0 -0.000572 -1.608492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6116137 3.5942184 2.5358386 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 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. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.3771665927 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") 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') 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=1962296. 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) = -310.746199625 A.U. after 15 cycles Convg = 0.4651D-08 -V/T = 2.0303 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70956 -24.65950 -24.65926 -1.20538 -1.14266 Alpha occ. eigenvalues -- -1.13846 -0.76009 -0.51737 -0.51612 -0.47016 Alpha occ. eigenvalues -- -0.43064 -0.40197 -0.39262 -0.38398 -0.37142 Alpha occ. eigenvalues -- -0.35951 -0.29547 Alpha virt. eigenvalues -- -0.12129 -0.05053 0.32516 0.32623 0.34884 Alpha virt. eigenvalues -- 0.98939 1.15170 1.15660 1.17466 1.22773 Alpha virt. eigenvalues -- 1.23174 1.27662 1.29066 1.37795 1.40857 Alpha virt. eigenvalues -- 1.50340 1.73423 1.76131 1.77335 1.77667 Alpha virt. eigenvalues -- 1.79665 1.80120 1.81913 1.82876 1.83452 Alpha virt. eigenvalues -- 1.83579 1.85529 1.85640 1.89515 1.90117 Alpha virt. eigenvalues -- 1.95096 2.07087 9.90278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.70956 -24.65950 -24.65926 -1.20538 -1.14266 1 1 I 1S 0.00006 0.00006 0.00007 0.08178 0.00218 2 2S 0.00145 0.00082 0.00105 0.10104 0.00293 3 3PX 0.00000 -0.00041 0.00031 -0.00014 -0.08742 4 3PY -0.00052 -0.00008 -0.00011 -0.06321 0.00068 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 -0.00227 0.00175 0.00001 -0.00346 7 4PY -0.00140 -0.00028 -0.00037 0.00084 -0.00010 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00004 0.98689 0.12601 -0.05329 -0.17052 10 2S 0.00010 0.02561 0.00280 0.11234 0.35746 11 2PX 0.00001 0.00081 0.00002 0.02289 0.04464 12 2PY 0.00003 0.00015 -0.00005 0.00007 0.00768 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3S -0.00035 -0.00873 0.00004 0.11943 0.41135 15 3PX -0.00019 -0.00125 0.00024 0.01567 0.04384 16 3PY 0.00000 -0.00023 0.00019 -0.00026 0.00775 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4D 0 -0.00001 0.00008 -0.00001 -0.00305 -0.00711 19 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 4D+2 -0.00010 -0.00013 0.00000 0.00409 0.01101 22 4D-2 -0.00002 -0.00005 0.00005 0.00029 0.00297 23 3 F 1S 0.00004 -0.12603 0.98688 -0.05289 0.15827 24 2S 0.00010 -0.00372 0.02549 0.11151 -0.33178 25 2PX -0.00001 0.00019 -0.00079 -0.02274 0.04154 26 2PY 0.00003 -0.00008 0.00013 0.00008 -0.00708 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00035 0.00223 -0.00844 0.11846 -0.38185 29 3PX 0.00019 -0.00055 0.00115 -0.01553 0.04045 30 3PY 0.00000 0.00025 -0.00018 -0.00026 -0.00703 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4D 0 -0.00001 -0.00003 0.00007 -0.00302 0.00654 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 -0.00010 0.00003 -0.00013 0.00406 -0.01008 36 4D-2 0.00002 -0.00006 0.00004 -0.00029 0.00268 37 4 F 1S 0.99490 -0.00003 -0.00003 -0.21074 0.00407 38 2S 0.02572 0.00008 0.00011 0.44416 -0.00854 39 2PX 0.00000 0.00001 -0.00001 0.00001 -0.00699 40 2PY 0.00094 0.00001 0.00001 0.07127 -0.00068 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00852 -0.00031 -0.00040 0.49737 -0.01024 43 3PX 0.00000 0.00014 -0.00011 0.00001 -0.00663 44 3PY -0.00128 -0.00014 -0.00018 0.06587 -0.00115 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00009 -0.00001 -0.00002 -0.01135 0.00017 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00018 0.00008 0.00010 -0.01929 0.00037 50 4D-2 0.00000 0.00004 -0.00003 0.00001 -0.00167 6 7 8 9 10 O O O O O Eigenvalues -- -1.13846 -0.76009 -0.51737 -0.51612 -0.47016 1 1 I 1S 0.05511 0.36465 -0.00096 -0.07856 0.00000 2 2S 0.07471 0.58373 -0.00195 -0.16008 0.00000 3 3PX 0.00353 -0.00004 0.38422 -0.00588 0.00000 4 3PY 0.01378 0.00503 -0.00574 -0.38193 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.35304 6 4PX 0.00017 0.00002 0.08859 -0.00138 0.00000 7 4PY -0.00251 0.01369 -0.00201 -0.13890 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.24162 9 2 F 1S -0.14555 0.05626 -0.04352 -0.00400 0.00000 10 2S 0.30517 -0.11713 0.10403 0.01154 0.00000 11 2PX 0.03607 0.10095 -0.32899 -0.01306 0.00000 12 2PY 0.00741 0.01620 -0.04312 -0.11405 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.18450 14 3S 0.35040 -0.19195 0.13553 0.01003 0.00000 15 3PX 0.03955 0.04448 -0.22908 -0.01290 0.00000 16 3PY 0.00900 0.00826 -0.02386 -0.07931 0.00000 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.12743 18 4D 0 -0.00667 -0.00278 0.00895 0.00155 0.00000 19 4D+1 0.00000 0.00000 0.00000 0.00000 0.01070 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00079 21 4D+2 0.01073 0.00519 -0.01362 -0.00017 0.00000 22 4D-2 0.00353 0.00217 -0.00300 -0.00877 0.00000 23 3 F 1S -0.15895 0.05619 0.04335 -0.00528 0.00000 24 2S 0.33327 -0.11697 -0.10355 0.01461 0.00000 25 2PX -0.03950 -0.10070 -0.32763 0.02275 0.00000 26 2PY 0.00803 0.01626 0.04001 -0.11480 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.18357 28 3S 0.38269 -0.19170 -0.13512 0.01403 0.00000 29 3PX -0.04290 -0.04433 -0.22798 0.01966 0.00000 30 3PY 0.00963 0.00828 0.02170 -0.07963 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 32 4D 0 -0.00722 -0.00277 -0.00887 0.00182 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 -0.01064 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00079 35 4D+2 0.01156 0.00518 0.01355 -0.00057 0.00000 36 4D-2 -0.00377 -0.00218 -0.00276 0.00882 0.00000 37 4 F 1S 0.09333 0.05803 0.00069 0.04510 0.00000 38 2S -0.19606 -0.12445 -0.00172 -0.11184 0.00000 39 2PX 0.00028 0.00004 0.18349 -0.00275 0.00000 40 2PY -0.01457 0.13257 0.00707 0.46786 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.42788 42 3S -0.23609 -0.19498 -0.00210 -0.13777 0.00000 43 3PX 0.00027 0.00002 0.13152 -0.00199 0.00000 44 3PY -0.02614 0.06803 0.00504 0.33326 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.30396 46 4D 0 0.00371 -0.00411 -0.00023 -0.01476 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.02406 49 4D+2 0.00850 -0.00873 -0.00036 -0.02377 0.00000 50 4D-2 0.00006 0.00000 0.01371 -0.00021 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.43064 -0.40197 -0.39262 -0.38398 -0.37142 1 1 I 1S -0.00019 0.00000 -0.03253 0.00000 0.00071 2 2S -0.00041 0.00000 -0.06536 0.00000 0.00143 3 3PX -0.08351 0.00000 0.00008 0.00000 -0.02211 4 3PY -0.00024 0.00000 -0.08278 0.00000 0.00117 5 3PZ 0.00000 -0.16560 0.00000 0.00162 0.00000 6 4PX 0.00255 0.00000 0.00056 0.00000 0.08686 7 4PY -0.00002 0.00000 -0.15532 0.00000 0.00107 8 4PZ 0.00000 -0.12382 0.00000 0.00124 0.00000 9 2 F 1S 0.00498 0.00000 0.00656 0.00000 -0.00194 10 2S -0.01002 0.00000 -0.02190 0.00000 -0.00125 11 2PX 0.09653 0.00000 0.30061 0.00000 0.13197 12 2PY 0.21847 0.00000 -0.29479 0.00000 -0.39771 13 2PZ 0.00000 -0.31454 0.00000 -0.46021 0.00000 14 3S -0.01710 0.00000 -0.00492 0.00000 0.03183 15 3PX 0.06369 0.00000 0.23742 0.00000 0.10853 16 3PY 0.18139 0.00000 -0.20821 0.00000 -0.29225 17 3PZ 0.00000 -0.22747 0.00000 -0.35025 0.00000 18 4D 0 -0.00183 0.00000 -0.00732 0.00000 -0.00105 19 4D+1 0.00000 -0.01317 0.00000 -0.01906 0.00000 20 4D-1 0.00000 -0.00356 0.00000 -0.00336 0.00000 21 4D+2 0.00354 0.00000 0.01821 0.00000 0.01019 22 4D-2 0.01550 0.00000 -0.00772 0.00000 -0.01284 23 3 F 1S -0.00498 0.00000 0.00663 0.00000 0.00185 24 2S 0.01002 0.00000 -0.02198 0.00000 0.00162 25 2PX 0.09613 0.00000 -0.29980 0.00000 0.13779 26 2PY -0.21768 0.00000 -0.29052 0.00000 0.39828 27 2PZ 0.00000 -0.30889 0.00000 0.46411 0.00000 28 3S 0.01718 0.00000 -0.00551 0.00000 -0.03204 29 3PX 0.06334 0.00000 -0.23665 0.00000 0.11325 30 3PY -0.18078 0.00000 -0.20511 0.00000 0.29248 31 3PZ 0.00000 -0.22318 0.00000 0.35303 0.00000 32 4D 0 0.00182 0.00000 -0.00731 0.00000 0.00121 33 4D+1 0.00000 0.01291 0.00000 -0.01920 0.00000 34 4D-1 0.00000 -0.00353 0.00000 0.00342 0.00000 35 4D+2 -0.00351 0.00000 0.01810 0.00000 -0.01049 36 4D-2 0.01545 0.00000 0.00754 0.00000 -0.01278 37 4 F 1S 0.00001 0.00000 0.00457 0.00000 -0.00004 38 2S -0.00002 0.00000 0.00164 0.00000 0.00001 39 2PX 0.54395 0.00000 0.00209 0.00000 0.32175 40 2PY 0.00030 0.00000 -0.24310 0.00000 0.00076 41 2PZ 0.00000 0.46111 0.00000 -0.00249 0.00000 42 3S 0.00001 0.00000 -0.06779 0.00000 0.00042 43 3PX 0.41169 0.00000 0.00134 0.00000 0.19842 44 3PY 0.00023 0.00000 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0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4D 0 0.00083 47 4D+1 0.00000 0.00001 48 4D-1 0.00000 0.00000 0.00187 49 4D+2 0.00000 0.00000 0.00000 0.00302 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00201 Gross orbital populations: 1 1 1 I 1S 0.73730 2 2S 1.19199 3 3PX 0.56421 4 3PY 0.62071 5 3PZ 1.26140 6 4PX 0.08925 7 4PY 0.22657 8 4PZ 0.74665 9 2 F 1S 1.99719 10 2S 0.92437 11 2PX 0.93490 12 2PY 1.14276 13 2PZ 1.19370 14 3S 1.06963 15 3PX 0.68469 16 3PY 0.78665 17 3PZ 0.80080 18 4D 0 0.00141 19 4D+1 0.00218 20 4D-1 0.00008 21 4D+2 0.00441 22 4D-2 0.00252 23 3 F 1S 1.99719 24 2S 0.92439 25 2PX 0.93480 26 2PY 1.14276 27 2PZ 1.19368 28 3S 1.06964 29 3PX 0.68472 30 3PY 0.78666 31 3PZ 0.80082 32 4D 0 0.00141 33 4D+1 0.00217 34 4D-1 0.00008 35 4D+2 0.00439 36 4D-2 0.00252 37 4 F 1S 1.99722 38 2S 0.93399 39 2PX 1.18196 40 2PY 0.87128 41 2PZ 1.21000 42 3S 1.06446 43 3PX 0.77759 44 3PY 0.63438 45 3PZ 0.78543 46 4D 0 0.00202 47 4D+1 0.00004 48 4D-1 0.00297 49 4D+2 0.00694 50 4D-2 0.00314 Condensed to atoms (all electrons): 1 2 3 4 1 I 5.368842 0.006004 0.006376 0.056848 2 F 0.006004 9.554245 0.000193 -0.015158 3 F 0.006376 0.000193 9.553799 -0.015147 4 F 0.056848 -0.015158 -0.015147 9.444882 Mulliken atomic charges: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 402.6170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 2.8109 Z= 0.0000 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6002 YY= -32.3334 ZZ= -32.2625 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8682 YY= 3.3986 ZZ= 3.4695 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0214 YYY= 15.2333 ZZZ= 0.0000 XYY= 0.0007 XXY= 3.5718 XXZ= 0.0000 XZZ= -0.0018 YZZ= 2.3999 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4338 YYYY= -113.6024 ZZZZ= -37.4776 XXXY= 0.0605 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.7100 XXZZ= -47.5434 YYZZ= -25.0364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0136 N-N= 9.737716659269D+01 E-N=-9.334786511670D+02 KE= 3.016185893951D+02 Symmetry A' KE= 2.813613192455D+02 Symmetry A" KE= 2.025727014964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.709561 37.162250 2 O -24.659502 37.161719 3 O -24.659262 37.162729 4 O -1.205380 3.457334 5 O -1.142663 3.725503 6 O -1.138457 3.801091 7 O -0.760085 1.298314 8 O -0.517369 2.330837 9 O -0.516116 2.173504 10 O -0.470159 1.981587 11 O -0.430641 3.023378 12 O -0.401965 2.997623 13 O -0.392618 3.049922 14 O -0.383982 3.134369 15 O -0.371421 3.308203 16 O -0.359510 3.025878 17 O -0.295468 2.015056 18 V -0.121291 2.124130 19 V -0.050530 2.185951 20 V 0.325164 0.838628 21 V 0.326228 1.103097 22 V 0.348841 1.199660 23 V 0.989391 4.615895 24 V 1.151695 4.705772 25 V 1.156601 4.678652 26 V 1.174656 4.683883 27 V 1.227729 4.793809 28 V 1.231744 4.711660 29 V 1.276617 4.682889 30 V 1.290663 4.588178 31 V 1.377951 4.575365 32 V 1.408565 5.183670 33 V 1.503399 4.969204 34 V 1.734228 3.404916 35 V 1.761314 2.807178 36 V 1.773351 4.607648 37 V 1.776671 2.831507 38 V 1.796652 2.795214 39 V 1.801200 2.871545 40 V 1.819134 2.801644 41 V 1.828761 2.841890 42 V 1.834523 2.899512 43 V 1.835787 2.850012 44 V 1.855291 2.808260 45 V 1.856401 2.807311 46 V 1.895146 3.022388 47 V 1.901175 3.060689 48 V 1.950965 3.427979 49 V 2.070868 3.572592 50 V 9.902783 2.733051 Total kinetic energy from orbitals= 3.016185893951D+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: 7754 in NPA, 10180 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 I 1 S Val( 5S) 1.87898 -0.72706 2 I 1 S Ryd( 6S) 0.00067 9.64684 3 I 1 px Val( 5p) 0.61990 -0.23511 4 I 1 px Ryd( 6p) 0.00719 0.44322 5 I 1 py Val( 5p) 0.81199 -0.29278 6 I 1 py Ryd( 6p) 0.00615 0.41139 7 I 1 pz Val( 5p) 1.99706 -0.36499 8 I 1 pz Ryd( 6p) 0.00240 0.33049 9 F 2 S Cor( 1S) 1.99999 -24.49372 10 F 2 S Val( 2S) 1.96436 -1.24825 11 F 2 S Ryd( 3S) 0.00157 1.58392 12 F 2 px Val( 2p) 1.67041 -0.38917 13 F 2 px Ryd( 3p) 0.00089 1.30689 14 F 2 py Val( 2p) 1.94255 -0.37794 15 F 2 py Ryd( 3p) 0.00038 1.21654 16 F 2 pz Val( 2p) 1.99854 -0.37920 17 F 2 pz Ryd( 3p) 0.00017 1.19151 18 F 2 dxy Ryd( 3d) 0.00167 1.81917 19 F 2 dxz Ryd( 3d) 0.00137 1.80891 20 F 2 dyz Ryd( 3d) 0.00005 1.85241 21 F 2 dx2y2 Ryd( 3d) 0.00300 1.87856 22 F 2 dz2 Ryd( 3d) 0.00099 1.86542 23 F 3 S Cor( 1S) 1.99999 -24.49361 24 F 3 S Val( 2S) 1.96445 -1.24791 25 F 3 S Ryd( 3S) 0.00157 1.58396 26 F 3 px Val( 2p) 1.67027 -0.38885 27 F 3 px Ryd( 3p) 0.00089 1.30694 28 F 3 py Val( 2p) 1.94257 -0.37767 29 F 3 py Ryd( 3p) 0.00038 1.21677 30 F 3 pz Val( 2p) 1.99854 -0.37893 31 F 3 pz Ryd( 3p) 0.00017 1.19172 32 F 3 dxy Ryd( 3d) 0.00166 1.81959 33 F 3 dxz Ryd( 3d) 0.00137 1.80927 34 F 3 dyz Ryd( 3d) 0.00005 1.85268 35 F 3 dx2y2 Ryd( 3d) 0.00299 1.87861 36 F 3 dz2 Ryd( 3d) 0.00099 1.86565 37 F 4 S Cor( 1S) 1.99998 -24.52962 38 F 4 S Val( 2S) 1.95805 -1.30232 39 F 4 S Ryd( 3S) 0.00112 1.54052 40 F 4 px Val( 2p) 1.96627 -0.41849 41 F 4 px Ryd( 3p) 0.00081 1.20363 42 F 4 py Val( 2p) 1.56910 -0.43239 43 F 4 py Ryd( 3p) 0.00074 1.27183 44 F 4 pz Val( 2p) 1.99820 -0.42182 45 F 4 pz Ryd( 3p) 0.00016 1.15817 46 F 4 dxy Ryd( 3d) 0.00208 1.77141 47 F 4 dxz Ryd( 3d) 0.00001 1.81943 48 F 4 dyz Ryd( 3d) 0.00190 1.76154 49 F 4 dx2y2 Ryd( 3d) 0.00420 1.85824 50 F 4 dz2 Ryd( 3d) 0.00121 1.83212 [ 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 1.67566 46.00000 5.30793 0.01641 51.32434 F 2 -0.58594 1.99999 7.57585 0.01010 9.58594 F 3 -0.58589 1.99999 7.57583 0.01007 9.58589 F 4 -0.50383 1.99998 7.49162 0.01223 9.50383 ======================================================================= * Total * 0.00000 51.99995 27.95124 0.04881 80.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 5.99995 ( 99.9992% of 6) Valence 27.95124 ( 99.8258% of 28) Natural Minimal Basis 79.95119 ( 99.9390% of 80) Natural Rydberg Basis 0.04881 ( 0.0610% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- I 1 [core]5S( 1.88)5p( 3.43)6p( 0.02) F 2 [core]2S( 1.96)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.53)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 79.46491 0.53509 3 3 0 11 3 3 0.07 2(2) 1.90 79.46491 0.53509 3 3 0 11 3 3 0.07 3(1) 1.80 79.46491 0.53509 3 3 0 11 0 3 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 46.00000 Core 5.99995 ( 99.999% of 6) Valence Lewis 27.46496 ( 98.089% of 28) ================== ============================ Total Lewis 79.46491 ( 99.331% of 80) ----------------------------------------------------- Valence non-Lewis 0.52216 ( 0.653% of 80) Rydberg non-Lewis 0.01293 ( 0.016% of 80) ================== ============================ Total non-Lewis 0.53509 ( 0.669% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.87397) BD ( 1) I 1 - F 2 ( 13.85%) 0.3722* I 1 s( 4.54%)p21.05( 95.46%) 0.1239 0.1732 -0.7040 0.0687 -0.3843 -0.5538 0.0000 0.0000 ( 86.15%) 0.9282* F 2 s( 9.29%)p 9.73( 90.46%)d 0.03( 0.25%) 0.0000 0.3048 0.0024 0.9497 0.0080 0.0507 0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 0.0421 -0.0247 2. (1.87389) BD ( 1) I 1 - F 3 ( 13.85%) 0.3722* I 1 s( 4.53%)p21.08( 95.47%) -0.1237 -0.1732 -0.7037 0.0669 0.3850 0.5539 0.0000 0.0000 ( 86.15%) 0.9282* F 3 s( 9.27%)p 9.76( 90.48%)d 0.03( 0.25%) 0.0000 -0.3044 -0.0024 0.9498 0.0080 -0.0516 -0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0420 0.0246 3. (1.86652) BD ( 1) I 1 - F 4 ( 19.42%) 0.4407* I 1 s( 7.56%)p12.23( 92.44%) 0.2453 -0.1242 -0.0004 -0.0007 -0.7821 0.5592 0.0000 0.0000 ( 80.58%) 0.8977* F 4 s( 8.73%)p10.42( 90.94%)d 0.04( 0.33%) 0.0000 0.2953 0.0103 0.0003 0.0000 0.9536 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.0283 4. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99931) LP ( 1) I 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0335 8. (1.99753) LP ( 2) I 1 s( 90.91%)p 0.10( 9.09%) 0.9535 -0.0029 0.0003 0.0000 0.3015 0.0028 0.0000 0.0000 9. (1.99989) LP ( 1) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0033 0.0000 0.0254 0.0045 0.0000 0.0000 10. (1.99970) LP ( 2) F 2 s( 88.55%)p 0.13( 11.45%)d 0.00( 0.00%) 0.0000 0.9410 0.0005 -0.2931 0.0087 -0.1688 0.0017 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0010 -0.0006 11. (1.94327) LP ( 3) F 2 s( 2.12%)p46.05( 97.80%)d 0.04( 0.08%) 0.0000 0.1457 -0.0008 -0.0993 0.0007 0.9839 -0.0019 0.0000 0.0000 0.0267 0.0000 0.0000 -0.0072 -0.0021 12. (1.99989) LP ( 1) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0033 0.0000 -0.0253 0.0046 0.0000 0.0000 13. (1.99970) LP ( 2) F 3 s( 88.57%)p 0.13( 11.43%)d 0.00( 0.00%) 0.0000 0.9411 0.0005 0.2926 -0.0087 -0.1691 0.0017 0.0000 0.0000 0.0040 0.0000 0.0000 0.0011 -0.0006 14. (1.94331) LP ( 3) F 3 s( 2.13%)p46.02( 97.80%)d 0.04( 0.08%) 0.0000 0.1458 -0.0008 0.1001 -0.0007 0.9838 -0.0019 0.0000 0.0000 -0.0267 0.0000 0.0000 -0.0072 -0.0021 15. (1.99998) LP ( 1) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0000 0.0298 0.0000 0.0000 16. (1.99977) LP ( 2) F 4 s( 91.23%)p 0.10( 8.77%)d 0.00( 0.00%) 0.0000 0.9552 -0.0013 -0.0001 0.0000 -0.2959 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0013 17. (1.96823) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.9995 -0.0033 -0.0003 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 18. (0.00350) RY*( 1) I 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0011 0.0959 0.9954 0.0001 0.0018 0.0000 0.0000 19. (0.00068) RY*( 2) I 1 s( 92.47%)p 0.08( 7.53%) -0.0100 0.9615 -0.0001 -0.0016 0.0385 0.2718 0.0000 0.0000 20. (0.00016) RY*( 3) I 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.9994 21. (0.00219) RY*( 1) F 2 s( 72.41%)p 0.37( 26.60%)d 0.01( 0.99%) 0.0000 0.0032 0.8509 -0.0036 -0.4999 -0.0006 -0.1267 0.0000 0.0000 0.0371 0.0000 0.0000 0.0774 -0.0505 22. (0.00034) RY*( 2) F 2 s( 0.03%)p99.99( 92.39%)d99.99( 7.59%) 0.0000 -0.0019 0.0160 -0.0069 -0.1857 -0.0033 0.9430 0.0000 0.0000 0.2206 0.0000 0.0000 0.1287 0.1031 23. (0.00022) RY*( 3) F 2 s( 0.00%)p 1.00( 66.51%)d 0.50( 33.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.8153 0.0000 -0.5661 -0.1204 0.0000 0.0000 24. (0.00007) RY*( 4) F 2 s( 0.69%)p18.89( 13.03%)d99.99( 86.28%) 25. (0.00004) RY*( 5) F 2 s( 9.53%)p 3.66( 34.90%)d 5.83( 55.57%) 26. (0.00002) RY*( 6) F 2 s( 0.00%)p 1.00( 33.24%)d 2.01( 66.76%) 27. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 28. (0.00000) RY*( 8) F 2 s( 8.76%)p 1.98( 17.37%)d 8.44( 73.87%) 29. (0.00000) RY*( 9) F 2 s( 8.62%)p 1.86( 16.00%)d 8.74( 75.37%) 30. (0.00219) RY*( 1) F 3 s( 72.40%)p 0.37( 26.60%)d 0.01( 1.00%) 0.0000 0.0032 0.8509 0.0036 0.4999 -0.0006 -0.1269 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0778 -0.0507 31. (0.00034) RY*( 2) F 3 s( 0.03%)p99.99( 92.39%)d99.99( 7.58%) 0.0000 -0.0019 0.0157 0.0069 0.1867 -0.0033 0.9429 0.0000 0.0000 -0.2209 0.0000 0.0000 0.1279 0.1033 32. (0.00022) RY*( 3) F 3 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.8154 0.0000 0.5658 -0.1210 0.0000 0.0000 33. (0.00006) RY*( 4) F 3 s( 0.71%)p18.61( 13.13%)d99.99( 86.16%) 34. (0.00004) RY*( 5) F 3 s( 9.51%)p 3.66( 34.85%)d 5.85( 55.64%) 35. (0.00002) RY*( 6) F 3 s( 0.00%)p 1.00( 33.21%)d 2.01( 66.79%) 36. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 37. (0.00000) RY*( 8) F 3 s( 8.77%)p 1.98( 17.35%)d 8.42( 73.88%) 38. (0.00000) RY*( 9) F 3 s( 8.62%)p 1.85( 15.97%)d 8.74( 75.41%) 39. (0.00153) RY*( 1) F 4 s( 72.17%)p 0.36( 25.76%)d 0.03( 2.07%) 0.0000 0.0061 0.8495 0.0000 -0.0001 -0.0010 -0.5075 0.0000 0.0000 0.0000 0.0000 0.0000 0.1372 -0.0437 40. (0.00085) RY*( 2) F 4 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) 0.0000 0.0000 0.0001 0.0058 -0.9590 0.0000 0.0003 0.0000 0.0000 -0.2833 0.0000 0.0000 -0.0004 0.0000 41. (0.00027) RY*( 3) F 4 s( 0.00%)p 1.00( 56.44%)d 0.77( 43.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.7510 0.0000 -0.0002 -0.6600 0.0000 0.0000 42. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 8.12%)d11.31( 91.88%) 43. (0.00007) RY*( 5) F 4 s( 1.60%)p 0.38( 0.61%)d61.31( 97.80%) 44. (0.00001) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 43.65%)d 1.29( 56.35%) 46. (0.00001) RY*( 8) F 4 s( 26.17%)p 2.82( 73.81%)d 0.00( 0.01%) 47. (0.00000) RY*( 9) F 4 s( 0.10%)p 1.18( 0.12%)d99.99( 99.78%) 48. (0.18637) BD*( 1) I 1 - F 2 ( 86.15%) 0.9282* I 1 s( 4.54%)p21.05( 95.46%) 0.1239 0.1732 -0.7040 0.0687 -0.3843 -0.5538 0.0000 0.0000 ( 13.85%) -0.3722* F 2 s( 9.29%)p 9.73( 90.46%)d 0.03( 0.25%) 0.0000 0.3048 0.0024 0.9497 0.0080 0.0507 0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 0.0421 -0.0247 49. (0.18643) BD*( 1) I 1 - F 3 ( 86.15%) 0.9282* I 1 s( 4.53%)p21.08( 95.47%) -0.1237 -0.1732 -0.7037 0.0669 0.3850 0.5539 0.0000 0.0000 ( 13.85%) -0.3722* F 3 s( 9.27%)p 9.76( 90.48%)d 0.03( 0.25%) 0.0000 -0.3044 -0.0024 0.9498 0.0080 -0.0516 -0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0420 0.0246 50. (0.14936) BD*( 1) I 1 - F 4 ( 80.58%) 0.8977* I 1 s( 7.56%)p12.23( 92.44%) 0.2453 -0.1242 -0.0004 -0.0007 -0.7821 0.5592 0.0000 0.0000 ( 19.42%) -0.4407* F 4 s( 8.73%)p10.42( 90.94%)d 0.04( 0.33%) 0.0000 0.2953 0.0103 0.0003 0.0000 0.9536 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.0283 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 90.0 188.3 90.0 235.9 47.6 90.0 3.3 5.1 2. BD ( 1) I 1 - F 3 90.0 351.6 90.0 304.1 47.5 90.0 176.7 5.1 7. LP ( 1) I 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 95.7 -- -- -- -- 12. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 84.2 -- -- -- -- 15. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 48. BD*( 1) I 1 - F 2 90.0 188.3 90.0 235.9 47.6 90.0 3.3 5.1 49. BD*( 1) I 1 - F 3 90.0 351.6 90.0 304.1 47.5 90.0 176.7 5.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) I 1 - F 2 / 19. RY*( 2) I 1 15.49 9.80 0.359 1. BD ( 1) I 1 - F 2 / 39. RY*( 1) F 4 2.64 2.10 0.069 1. BD ( 1) I 1 - F 2 / 48. BD*( 1) I 1 - F 2 8.63 0.73 0.072 1. BD ( 1) I 1 - F 2 / 49. BD*( 1) I 1 - F 3 68.02 0.73 0.201 1. BD ( 1) I 1 - F 2 / 50. BD*( 1) I 1 - F 4 43.69 0.63 0.149 2. BD ( 1) I 1 - F 3 / 19. RY*( 2) I 1 15.51 9.80 0.359 2. BD ( 1) I 1 - F 3 / 39. RY*( 1) F 4 2.64 2.10 0.069 2. BD ( 1) I 1 - F 3 / 48. BD*( 1) I 1 - F 2 68.05 0.73 0.201 2. BD ( 1) I 1 - F 3 / 49. BD*( 1) I 1 - F 3 8.64 0.72 0.072 2. BD ( 1) I 1 - F 3 / 50. BD*( 1) I 1 - F 4 43.73 0.63 0.149 3. BD ( 1) I 1 - F 4 / 19. RY*( 2) I 1 27.47 9.87 0.481 3. BD ( 1) I 1 - F 4 / 39. RY*( 1) F 4 2.48 2.17 0.068 3. BD ( 1) I 1 - F 4 / 48. BD*( 1) I 1 - F 2 70.29 0.79 0.214 3. BD ( 1) I 1 - F 4 / 49. BD*( 1) I 1 - F 3 70.30 0.79 0.214 3. BD ( 1) I 1 - F 4 / 50. BD*( 1) I 1 - F 4 9.71 0.70 0.074 4. CR ( 1) F 2 / 49. BD*( 1) I 1 - F 3 1.17 24.68 0.160 5. CR ( 1) F 3 / 48. BD*( 1) I 1 - F 2 1.17 24.68 0.159 6. CR ( 1) F 4 / 48. BD*( 1) I 1 - F 2 1.02 24.71 0.149 6. CR ( 1) F 4 / 49. BD*( 1) I 1 - F 3 1.02 24.71 0.149 8. LP ( 2) I 1 / 21. RY*( 1) F 2 1.39 2.31 0.051 8. LP ( 2) I 1 / 30. RY*( 1) F 3 1.39 2.31 0.051 8. LP ( 2) I 1 / 50. BD*( 1) I 1 - F 4 1.34 0.81 0.031 10. LP ( 2) F 2 / 49. BD*( 1) I 1 - F 3 4.72 1.31 0.074 10. LP ( 2) F 2 / 50. BD*( 1) I 1 - F 4 1.09 1.22 0.034 11. LP ( 3) F 2 / 49. BD*( 1) I 1 - F 3 4.99 0.58 0.050 11. LP ( 3) F 2 / 50. BD*( 1) I 1 - F 4 1.51 0.49 0.025 13. LP ( 2) F 3 / 48. BD*( 1) I 1 - F 2 4.71 1.31 0.074 13. LP ( 2) F 3 / 50. BD*( 1) I 1 - F 4 1.08 1.22 0.034 14. LP ( 3) F 3 / 48. BD*( 1) I 1 - F 2 4.97 0.58 0.050 14. LP ( 3) F 3 / 50. BD*( 1) I 1 - F 4 1.50 0.49 0.025 16. LP ( 2) F 4 / 48. BD*( 1) I 1 - F 2 3.74 1.39 0.068 16. LP ( 2) F 4 / 49. BD*( 1) I 1 - F 3 3.74 1.39 0.068 17. LP ( 3) F 4 / 48. BD*( 1) I 1 - F 2 2.42 0.60 0.036 17. LP ( 3) F 4 / 49. BD*( 1) I 1 - F 3 2.42 0.60 0.036 48. BD*( 1) I 1 - F 2 / 18. RY*( 1) I 1 2.97 0.25 0.079 48. BD*( 1) I 1 - F 2 / 19. RY*( 2) I 1 20.17 9.07 1.248 48. BD*( 1) I 1 - F 2 / 21. RY*( 1) F 2 1.85 1.41 0.148 48. BD*( 1) I 1 - F 2 / 39. RY*( 1) F 4 2.47 1.37 0.170 49. BD*( 1) I 1 - F 3 / 18. RY*( 1) I 1 2.71 0.25 0.075 49. BD*( 1) I 1 - F 3 / 19. RY*( 2) I 1 20.16 9.07 1.248 49. BD*( 1) I 1 - F 3 / 30. RY*( 1) F 3 1.85 1.41 0.149 49. BD*( 1) I 1 - F 3 / 39. RY*( 1) F 4 2.48 1.37 0.170 50. BD*( 1) I 1 - F 4 / 19. RY*( 2) I 1 3.22 9.17 0.560 50. BD*( 1) I 1 - F 4 / 48. BD*( 1) I 1 - F 2 112.63 0.09 0.223 50. BD*( 1) I 1 - F 4 / 49. BD*( 1) I 1 - F 3 113.22 0.09 0.223 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3I) 1. BD ( 1) I 1 - F 2 1.87397 -0.54305 49(g),50(g),19(g),48(g) 39(v) 2. BD ( 1) I 1 - F 3 1.87389 -0.54228 48(g),50(g),19(g),49(g) 39(v) 3. BD ( 1) I 1 - F 4 1.86652 -0.61137 49(g),48(g),19(g),50(g) 39(g) 4. CR ( 1) F 2 1.99999 -24.49376 49(v) 5. CR ( 1) F 3 1.99999 -24.49365 48(v) 6. CR ( 1) F 4 1.99998 -24.52965 49(v),48(v) 7. LP ( 1) I 1 1.99931 -0.36590 8. LP ( 2) I 1 1.99753 -0.71527 50(g),21(v),30(v) 9. LP ( 1) F 2 1.99989 -0.38070 10. LP ( 2) F 2 1.99970 -1.12978 49(v),50(v) 11. LP ( 3) F 2 1.94327 -0.39850 49(v),50(v) 12. LP ( 1) F 3 1.99989 -0.38042 13. LP ( 2) F 3 1.99970 -1.12970 48(v),50(v) 14. LP ( 3) F 3 1.94331 -0.39824 48(v),50(v) 15. LP ( 1) F 4 1.99998 -0.42379 16. LP ( 2) F 4 1.99977 -1.20468 49(v),48(v) 17. LP ( 3) F 4 1.96823 -0.42045 49(v),48(v) 18. RY*( 1) I 1 0.00350 0.43080 19. RY*( 2) I 1 0.00068 9.25497 20. RY*( 3) I 1 0.00016 0.33141 21. RY*( 1) F 2 0.00219 1.59534 22. RY*( 2) F 2 0.00034 1.26152 23. RY*( 3) F 2 0.00022 1.42071 24. RY*( 4) F 2 0.00007 1.78801 25. RY*( 5) F 2 0.00004 1.64293 26. RY*( 6) F 2 0.00002 1.58287 27. RY*( 7) F 2 0.00000 1.85075 28. RY*( 8) F 2 0.00000 1.68485 29. RY*( 9) F 2 0.00000 1.70284 30. RY*( 1) F 3 0.00219 1.59540 31. RY*( 2) F 3 0.00034 1.26170 32. RY*( 3) F 3 0.00022 1.42079 33. RY*( 4) F 3 0.00006 1.78787 34. RY*( 5) F 3 0.00004 1.64295 35. RY*( 6) F 3 0.00002 1.58337 36. RY*( 7) F 3 0.00000 1.85100 37. RY*( 8) F 3 0.00000 1.68523 38. RY*( 9) F 3 0.00000 1.70335 39. RY*( 1) F 4 0.00153 1.55495 40. RY*( 2) F 4 0.00085 1.24544 41. RY*( 3) F 4 0.00027 1.44935 42. RY*( 4) F 4 0.00008 1.73157 43. RY*( 5) F 4 0.00007 1.84662 44. RY*( 6) F 4 0.00001 1.81943 45. RY*( 7) F 4 0.00000 1.47233 46. RY*( 8) F 4 0.00001 1.26915 47. RY*( 9) F 4 0.00000 1.83567 48. BD*( 1) I 1 - F 2 0.18637 0.18308 49(g),50(g),19(g),18(g) 39(v),21(g) 49. BD*( 1) I 1 - F 3 0.18643 0.18252 48(g),50(g),19(g),18(g) 39(v),30(g) 50. BD*( 1) I 1 - F 4 0.14936 0.08995 49(g),48(g),19(g) ------------------------------- Total Lewis 79.46491 ( 99.3311%) Valence non-Lewis 0.52216 ( 0.6527%) Rydberg non-Lewis 0.01293 ( 0.0162%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP48|SP|RB3LYP|Gen|F3I1|YTW08|08-Feb-2011|0||# b3lyp/ge n pop=(nbo,full) geom=connectivity gfinput pseudo=cards||Title Card Re quired||0,1|I,0,0.,0.27538316,0.|F,0,-1.92339366,-0.00565317,0.|F,0,1. 92396564,-0.00755597,0.|F,0,-0.00057199,-1.60849167,0.||Version=IA32W- G09RevB.01|State=1-A'|HF=-310.7461996|RMSD=4.651e-009|Dipole=-0.001331 6,1.1058842,0.|Quadrupole=-5.1063161,2.5268013,2.5795148,0.0039255,0., 0.|PG=CS [SG(F3I1)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 04:36:39 2011.