Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 07-Feb-2011 ****************************************** %chk=F:\new mini project\IF5\IF5_OPT.chk ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I 4.82594 0.07089 0. F 3.21418 -0.87733 0. F 6.46049 0.97926 0. F 4.82594 0.07089 1.87 F 3.88786 1.66541 0. F 4.82594 0.07089 -1.87 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.87 estimate D2E/DX2 ! ! R2 R(1,3) 1.87 estimate D2E/DX2 ! ! R3 R(1,4) 1.87 estimate D2E/DX2 ! ! R4 R(1,5) 1.85 estimate D2E/DX2 ! ! R5 R(1,6) 1.87 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 91.4062 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,5) 90.0 estimate D2E/DX2 ! ! D3 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,6,5) -91.4062 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 27 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 4.825941 0.070886 0.000000 2 9 0 3.214177 -0.877332 0.000000 3 9 0 6.460490 0.979263 0.000000 4 9 0 4.825941 0.070886 1.870000 5 9 0 3.887865 1.665411 0.000000 6 9 0 4.825941 0.070886 -1.870000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.870000 0.000000 3 F 1.870000 3.739718 0.000000 4 F 1.870000 2.644579 2.644579 0.000000 5 F 1.850000 2.630475 2.662555 2.630475 0.000000 6 F 1.870000 2.644579 2.644579 3.740000 2.630475 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000052 0.165683 0.000000 2 9 0 1.869948 0.165683 0.000000 3 9 0 -1.869489 0.211575 0.000000 4 9 0 -0.000052 0.165683 1.870000 5 9 0 -0.000052 -1.684317 0.000000 6 9 0 -0.000052 0.165683 -1.870000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6240005 2.6239495 1.9017920 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 9 No pseudopotential on this center. ====================================================================================================== There are 50 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 152 primitive gaussians, 83 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 242.0699743548 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T NBF= 50 28 NBsUse= 78 1.00D-06 NBFU= 50 28 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7073680. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -510.332617480 A.U. after 14 cycles Convg = 0.3101D-08 -V/T = 2.0190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.77784 -24.71046 -24.71011 -24.71002 -24.70891 Alpha occ. eigenvalues -- -1.29282 -1.22440 -1.20971 -1.20936 -1.18185 Alpha occ. eigenvalues -- -0.80815 -0.59629 -0.59320 -0.59303 -0.49326 Alpha occ. eigenvalues -- -0.49305 -0.46465 -0.46364 -0.46223 -0.43665 Alpha occ. eigenvalues -- -0.43659 -0.43329 -0.43236 -0.43212 -0.41183 Alpha occ. eigenvalues -- -0.32667 Alpha virt. eigenvalues -- -0.13128 -0.03365 -0.03339 0.30703 0.34286 Alpha virt. eigenvalues -- 0.34308 0.94082 0.97448 0.97982 1.14255 Alpha virt. eigenvalues -- 1.15821 1.17873 1.17970 1.18780 1.19068 Alpha virt. eigenvalues -- 1.22599 1.22932 1.29811 1.31938 1.33901 Alpha virt. eigenvalues -- 1.35786 1.36407 1.36550 1.50836 1.67406 Alpha virt. eigenvalues -- 1.67691 1.71035 1.71280 1.71417 1.72275 Alpha virt. eigenvalues -- 1.72756 1.73372 1.74349 1.74447 1.75377 Alpha virt. eigenvalues -- 1.77738 1.77872 1.79422 1.79954 1.80075 Alpha virt. eigenvalues -- 1.80077 1.80612 1.81440 1.81500 1.82281 Alpha virt. eigenvalues -- 1.82609 1.98155 1.98439 2.21005 2.21533 Alpha virt. eigenvalues -- 2.22475 11.19146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 4.539955 -0.043589 -0.045429 -0.042003 0.062964 -0.042003 2 F -0.043589 9.591278 0.000374 -0.004259 -0.010472 -0.004259 3 F -0.045429 0.000374 9.590712 -0.004225 -0.009723 -0.004225 4 F -0.042003 -0.004259 -0.004225 9.588783 -0.010514 0.000368 5 F 0.062964 -0.010472 -0.009723 -0.010514 9.435513 -0.010514 6 F -0.042003 -0.004259 -0.004225 0.000368 -0.010514 9.588783 Mulliken atomic charges: 1 1 I 2.570107 2 F -0.529072 3 F -0.527484 4 F -0.528149 5 F -0.457254 6 F -0.528149 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.570107 2 F -0.529072 3 F -0.527484 4 F -0.528149 5 F -0.457254 6 F -0.528149 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 649.8853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0277 Y= 0.9142 Z= 0.0000 Tot= 0.9146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3499 YY= -41.8093 ZZ= -49.3271 XY= 0.1244 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5211 YY= 5.0195 ZZ= -2.4984 XY= 0.1244 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0633 YYY= 9.3804 ZZZ= 0.0000 XYY= 0.0393 XXY= 0.2324 XXZ= 0.0000 XZZ= 0.0039 YZZ= 0.4723 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.3266 YYYY= -125.5587 ZZZZ= -269.1513 XXXY= 1.5807 XXXZ= 0.0000 YYYX= 1.2196 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.3527 XXZZ= -79.7176 YYZZ= -60.2991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4227 N-N= 2.420699743548D+02 E-N=-1.698647995862D+03 KE= 5.008225597273D+02 Symmetry A' KE= 3.829119042680D+02 Symmetry A" KE= 1.179106554593D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1319. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.031663652 -0.059632251 0.000000000 2 9 -0.027994695 0.008011119 0.000000000 3 9 0.007225192 0.029375739 0.000000000 4 9 -0.010420933 0.018422250 0.019628427 5 9 0.009947718 -0.014599108 0.000000000 6 9 -0.010420933 0.018422250 -0.019628427 ------------------------------------------------------------------- Cartesian Forces: Max 0.059632251 RMS 0.021473760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074776627 RMS 0.033380016 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26142 R2 0.00000 0.26142 R3 0.00000 0.00000 0.26142 R4 0.00000 0.00000 0.00000 0.27786 R5 0.00000 0.00000 0.00000 0.00000 0.26142 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.25000 A7 0.00000 0.25000 A8 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00230 D4 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.12611 0.12615 0.12615 0.16740 0.25000 Eigenvalues --- 0.25000 0.25000 0.26142 0.26142 0.26142 Eigenvalues --- 0.26142 0.27786 RFO step: Lambda=-7.03819352D-02 EMin= 1.26112693D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.13819542 RMS(Int)= 0.01764380 Iteration 2 RMS(Cart)= 0.01802453 RMS(Int)= 0.00955439 Iteration 3 RMS(Cart)= 0.00039421 RMS(Int)= 0.00955207 Iteration 4 RMS(Cart)= 0.00000890 RMS(Int)= 0.00955207 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00955207 ClnCor: largest displacement from symmetrization is 6.91D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 0.02006 0.00000 0.04031 0.04031 3.57409 R2 3.53379 0.02059 0.00000 0.04137 0.04137 3.57516 R3 3.53379 0.01963 0.00000 0.03944 0.03920 3.57299 R4 3.49599 -0.01763 0.00000 -0.03374 -0.03374 3.46225 R5 3.53379 0.01963 0.00000 0.03944 0.03920 3.57299 A1 1.57080 0.00078 0.00000 0.00265 -0.01622 1.55458 A2 1.57080 -0.03722 0.00000 -0.12627 -0.12388 1.44692 A3 1.57080 0.00156 0.00000 0.00325 -0.01622 1.55458 A4 1.57080 0.00105 0.00000 0.00117 -0.01838 1.55241 A5 1.59534 -0.03922 0.00000 -0.13305 -0.13093 1.46441 A6 1.57080 0.00027 0.00000 0.00057 -0.01838 1.55241 A7 1.57080 -0.07476 0.00000 -0.15558 -0.15116 1.41964 A8 1.57080 -0.07478 0.00000 -0.15559 -0.15116 1.41964 D1 1.57080 0.00078 0.00000 0.00265 0.00243 1.57323 D2 1.57080 -0.03722 0.00000 -0.12627 -0.12284 1.44796 D3 -1.57080 0.00078 0.00000 0.00265 0.00243 -1.56836 D4 -1.59534 0.03922 0.00000 0.13305 0.12936 -1.46598 Item Value Threshold Converged? Maximum Force 0.074777 0.000450 NO RMS Force 0.033380 0.000300 NO Maximum Displacement 0.307544 0.001800 NO RMS Displacement 0.145328 0.001200 NO Predicted change in Energy=-3.477652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 4.909857 -0.079312 0.000000 2 9 0 3.171409 -0.824245 0.000000 3 9 0 6.432858 1.043061 0.000000 4 9 0 4.770170 0.168824 1.869180 5 9 0 3.985685 1.502666 0.000000 6 9 0 4.770170 0.168824 -1.869180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.891329 0.000000 3 F 1.891891 3.758175 0.000000 4 F 1.890746 2.652557 2.650029 0.000000 5 F 1.832143 2.465271 2.489958 2.426600 0.000000 6 F 1.890746 2.652557 2.650029 3.738361 2.426600 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.260334 -0.008297 0.000000 2 9 0 -0.024154 -1.878108 0.000000 3 9 0 0.110521 1.877653 0.000000 4 9 0 -0.024154 0.003971 1.869180 5 9 0 -1.571136 0.041374 0.000000 6 9 0 -0.024154 0.003971 -1.869180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6837580 2.6636897 1.8933167 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 152 primitive gaussians, 83 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 246.1775970887 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 289 LenP2D= 1321. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T NBF= 50 28 NBsUse= 78 1.00D-06 NBFU= 50 28 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7073680. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -510.360998368 A.U. after 16 cycles Convg = 0.2149D-08 -V/T = 2.0193 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 289 LenP2D= 1321. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.001982603 -0.005431027 0.000000000 2 9 0.001676057 0.005495520 0.000000000 3 9 -0.006783676 0.002227701 0.000000000 4 9 -0.000394070 0.000823371 -0.004456937 5 9 0.003913154 -0.003938936 0.000000000 6 9 -0.000394070 0.000823371 0.004456937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783676 RMS 0.003245857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010239687 RMS 0.005373427 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-02 DEPred=-3.48D-02 R= 8.16D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0339D+00 Trust test= 8.16D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27049 R2 0.00951 0.27141 R3 0.00929 0.00974 0.27093 R4 -0.00278 -0.00296 -0.00295 0.27760 R5 0.00929 0.00974 0.00950 -0.00295 0.27093 A1 0.00323 0.00333 0.00318 -0.00240 0.00318 A2 -0.00262 -0.00295 -0.00313 -0.00422 -0.00313 A3 0.00411 0.00425 0.00407 -0.00285 0.00407 A4 0.00382 0.00395 0.00377 -0.00280 0.00377 A5 -0.00150 -0.00180 -0.00203 -0.00511 -0.00203 A6 0.00399 0.00412 0.00394 -0.00288 0.00394 A7 -0.02316 -0.02438 -0.02390 0.00515 -0.02390 A8 -0.02311 -0.02433 -0.02385 0.00512 -0.02385 D1 0.00020 0.00020 0.00020 -0.00010 0.00020 D2 -0.01751 -0.01823 -0.01761 0.00898 -0.01761 D3 0.00072 0.00075 0.00072 -0.00037 0.00072 D4 0.01728 0.01799 0.01739 -0.00886 0.01739 A1 A2 A3 A4 A5 A1 0.24937 A2 -0.00732 0.22794 A3 -0.00055 -0.00840 0.24958 A4 -0.00070 -0.00849 -0.00060 0.24922 A5 -0.00762 -0.02489 -0.00869 -0.00883 0.22214 A6 -0.00069 -0.00870 -0.00058 -0.00076 -0.00904 A7 -0.01074 -0.00218 -0.01330 -0.01264 -0.00602 A8 -0.01073 -0.00225 -0.01329 -0.01264 -0.00609 D1 0.00002 -0.00024 0.00003 0.00002 -0.00023 D2 -0.00165 0.02146 -0.00274 -0.00207 0.02110 D3 0.00007 -0.00089 0.00011 0.00008 -0.00087 D4 0.00163 -0.02117 0.00271 0.00205 -0.02081 A6 A7 A8 D1 D2 A6 0.24926 A7 -0.01313 0.30572 A8 -0.01312 0.05556 0.30541 D1 0.00003 -0.00057 -0.00057 0.00230 D2 -0.00228 0.05111 0.05104 -0.00025 0.02432 D3 0.00009 -0.00210 -0.00210 0.00001 -0.00090 D4 0.00226 -0.05045 -0.05038 0.00025 -0.02174 D3 D4 D3 0.00234 D4 0.00089 0.02378 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11446 0.13267 0.14099 0.16463 0.24992 Eigenvalues --- 0.25000 0.25469 0.26142 0.26142 0.26142 Eigenvalues --- 0.27708 0.40774 RFO step: Lambda=-1.52606562D-03 EMin= 1.14464244D-01 Quartic linear search produced a step of 0.09884. Iteration 1 RMS(Cart)= 0.05027087 RMS(Int)= 0.00170224 Iteration 2 RMS(Cart)= 0.00138449 RMS(Int)= 0.00094732 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00094732 ClnCor: largest displacement from symmetrization is 4.52D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57409 -0.00370 0.00398 -0.02459 -0.02062 3.55348 R2 3.57516 -0.00415 0.00409 -0.02670 -0.02262 3.55254 R3 3.57299 -0.00427 0.00387 -0.02677 -0.02067 3.55232 R4 3.46225 -0.00537 -0.00334 -0.01372 -0.01706 3.44519 R5 3.57299 -0.00427 0.00387 -0.02677 -0.02067 3.55232 A1 1.55458 -0.00137 -0.00160 -0.00193 -0.00710 1.54748 A2 1.44692 -0.00778 -0.01224 -0.02568 -0.03776 1.40916 A3 1.55458 -0.00206 -0.00160 -0.00521 -0.00710 1.54748 A4 1.55241 -0.00166 -0.00182 -0.00237 -0.00793 1.54448 A5 1.46441 -0.01024 -0.01294 -0.04445 -0.05725 1.40716 A6 1.55241 -0.00272 -0.00182 -0.00614 -0.00793 1.54448 A7 1.41964 -0.00527 -0.01494 0.01173 -0.00269 1.41695 A8 1.41964 -0.00538 -0.01494 0.01172 -0.00269 1.41695 D1 1.57323 0.00045 0.00024 0.00048 -0.00105 1.57218 D2 1.44796 -0.00757 -0.01214 -0.02516 -0.03713 1.41083 D3 -1.56836 -0.00043 0.00024 -0.00310 -0.00105 -1.56942 D4 -1.46598 0.00993 0.01279 0.04407 0.05671 -1.40927 Item Value Threshold Converged? Maximum Force 0.010240 0.000450 NO RMS Force 0.005373 0.000300 NO Maximum Displacement 0.107665 0.001800 NO RMS Displacement 0.050115 0.001200 NO Predicted change in Energy=-1.316604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 4.922484 -0.104974 0.000000 2 9 0 3.162557 -0.767272 0.000000 3 9 0 6.378093 1.084694 0.000000 4 9 0 4.781184 0.146061 1.857605 5 9 0 4.014132 1.475739 0.000000 6 9 0 4.781184 0.146061 -1.857605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.880420 0.000000 3 F 1.879923 3.710721 0.000000 4 F 1.879809 2.627704 2.623328 0.000000 5 F 1.823117 2.399224 2.396085 2.409795 0.000000 6 F 1.879809 2.627704 2.623328 3.715211 2.409795 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.002089 0.276247 0.000000 2 9 0 1.856439 -0.009851 0.000000 3 9 0 -1.854100 -0.046495 0.000000 4 9 0 -0.002089 -0.011822 1.857605 5 9 0 0.014139 -1.546798 0.000000 6 9 0 -0.002089 -0.011822 -1.857605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7185453 2.7139260 1.9295565 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 152 primitive gaussians, 83 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 248.9389686332 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T NBF= 50 28 NBsUse= 78 1.00D-06 NBFU= 50 28 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7073680. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -510.361909049 A.U. after 16 cycles Convg = 0.2306D-08 -V/T = 2.0191 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1323. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000607267 0.001588654 0.000000000 2 9 0.000689001 -0.001201283 0.000000000 3 9 0.001062353 -0.001380155 0.000000000 4 9 0.000141736 -0.000471809 0.000185152 5 9 -0.001427558 0.001936402 0.000000000 6 9 0.000141736 -0.000471809 -0.000185152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936402 RMS 0.000887736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002992646 RMS 0.001572909 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.11D-04 DEPred=-1.32D-03 R= 6.92D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2343D-01 Trust test= 6.92D-01 RLast= 1.08D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26660 R2 0.00537 0.26703 R3 0.00599 0.00637 0.26852 R4 -0.00465 -0.00430 -0.00220 0.28648 R5 0.00599 0.00637 0.00710 -0.00220 0.26852 A1 0.00285 0.00307 0.00332 -0.00024 0.00332 A2 -0.00813 -0.00816 -0.00503 0.00155 -0.00503 A3 0.00443 0.00487 0.00516 0.00204 0.00516 A4 0.00363 0.00396 0.00426 0.00057 0.00426 A5 -0.01150 -0.01185 -0.00759 -0.00320 -0.00759 A6 0.00471 0.00531 0.00581 0.00457 0.00581 A7 -0.02285 -0.02321 -0.02021 0.01666 -0.02021 A8 -0.02270 -0.02302 -0.02001 0.01708 -0.02001 D1 -0.00016 -0.00027 -0.00038 -0.00185 -0.00038 D2 -0.01552 -0.01490 -0.01192 0.02881 -0.01192 D3 0.00117 0.00131 0.00132 0.00130 0.00132 D4 0.01359 0.01243 0.00906 -0.03657 0.00906 A1 A2 A3 A4 A5 A1 0.24983 A2 -0.00540 0.22398 A3 0.00043 -0.00251 0.25129 A4 0.00000 -0.00498 0.00077 0.25025 A5 -0.00623 -0.03917 -0.00225 -0.00556 0.19081 A6 0.00083 0.00041 0.00201 0.00133 0.00111 A7 -0.00757 0.00482 -0.00654 -0.00785 -0.00298 A8 -0.00748 0.00538 -0.00640 -0.00773 -0.00227 D1 -0.00034 -0.00255 -0.00052 -0.00045 -0.00302 D2 0.00278 0.04278 0.00532 0.00419 0.04310 D3 0.00038 0.00160 0.00054 0.00048 0.00233 D4 -0.00437 -0.05322 -0.00774 -0.00627 -0.05592 A6 A7 A8 D1 D2 A6 0.25316 A7 -0.00306 0.31588 A8 -0.00286 0.06630 0.31674 D1 -0.00079 -0.00280 -0.00284 0.00246 D2 0.00978 0.07502 0.07558 -0.00281 0.05826 D3 0.00072 0.00011 0.00014 -0.00010 0.00127 D4 -0.01334 -0.08455 -0.08526 0.00349 -0.06698 D3 D4 D3 0.00239 D4 -0.00174 0.08321 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11386 0.13246 0.15658 0.18634 0.24994 Eigenvalues --- 0.24999 0.25657 0.26142 0.26142 0.26372 Eigenvalues --- 0.28359 0.46034 RFO step: Lambda=-1.42959623D-05 EMin= 1.13856748D-01 Quartic linear search produced a step of -0.18121. Iteration 1 RMS(Cart)= 0.00958513 RMS(Int)= 0.00005228 Iteration 2 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 ClnCor: largest displacement from symmetrization is 5.26D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55348 -0.00023 0.00374 -0.00335 0.00038 3.55386 R2 3.55254 -0.00004 0.00410 -0.00312 0.00098 3.55352 R3 3.55232 0.00011 0.00375 -0.00270 0.00078 3.55311 R4 3.44519 0.00239 0.00309 0.00279 0.00588 3.45107 R5 3.55232 0.00011 0.00375 -0.00270 0.00078 3.55311 A1 1.54748 0.00042 0.00129 -0.00063 0.00087 1.54835 A2 1.40916 0.00245 0.00684 0.00124 0.00808 1.41724 A3 1.54748 0.00057 0.00129 -0.00024 0.00087 1.54835 A4 1.54448 0.00066 0.00144 0.00042 0.00208 1.54656 A5 1.40716 0.00299 0.01037 -0.00003 0.01035 1.41751 A6 1.54448 0.00104 0.00144 0.00085 0.00208 1.54656 A7 1.41695 0.00161 0.00049 0.00003 0.00053 1.41748 A8 1.41695 0.00166 0.00049 0.00006 0.00053 1.41748 D1 1.57218 -0.00021 0.00019 -0.00084 -0.00045 1.57173 D2 1.41083 0.00239 0.00673 0.00129 0.00804 1.41887 D3 -1.56942 0.00006 0.00019 -0.00043 -0.00045 -1.56986 D4 -1.40927 -0.00287 -0.01028 0.00016 -0.01015 -1.41942 Item Value Threshold Converged? Maximum Force 0.002993 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.020372 0.001800 NO RMS Displacement 0.009575 0.001200 NO Predicted change in Energy=-6.560828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 4.920232 -0.099969 0.000000 2 9 0 3.166109 -0.778052 0.000000 3 9 0 6.387460 1.076170 0.000000 4 9 0 4.778456 0.149735 1.858168 5 9 0 4.008962 1.482656 0.000000 6 9 0 4.778456 0.149735 -1.858168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.880623 0.000000 3 F 1.880442 3.716887 0.000000 4 F 1.880223 2.629304 2.626778 0.000000 5 F 1.826229 2.412717 2.412983 2.412796 0.000000 6 F 1.880223 2.629304 2.626778 3.716335 2.412796 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.273241 0.000234 0.000000 2 9 0 0.013900 1.858807 0.000000 3 9 0 0.014395 -1.858080 0.000000 4 9 0 0.013900 -0.001423 1.858168 5 9 0 1.552989 0.000741 0.000000 6 9 0 0.013900 -0.001423 -1.858168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7108504 2.7102831 1.9257757 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 152 primitive gaussians, 83 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 248.5382963132 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 78 RedAO= T NBF= 50 28 NBsUse= 78 1.00D-06 NBFU= 50 28 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7073680. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -510.361971038 A.U. after 16 cycles Convg = 0.2232D-08 -V/T = 2.0191 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1983 LenC2= 291 LenP2D= 1323. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000053442 0.000123046 0.000000000 2 9 0.000121651 0.000021364 0.000000000 3 9 -0.000057691 -0.000108515 0.000000000 4 9 -0.000039877 -0.000043524 0.000027784 5 9 -0.000037647 0.000051154 0.000000000 6 9 -0.000039877 -0.000043524 -0.000027784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123046 RMS 0.000058168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125065 RMS 0.000073342 Search for a local minimum. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.20D-05 DEPred=-6.56D-05 R= 9.45D-01 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9097D-02 Trust test= 9.45D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26102 R2 0.00020 0.26229 R3 0.00255 0.00330 0.26693 R4 0.00170 0.00196 0.00239 0.28421 R5 0.00255 0.00330 0.00551 0.00239 0.26693 A1 0.00258 0.00332 0.00368 0.00580 0.00368 A2 -0.00716 -0.00759 -0.00604 0.00006 -0.00604 A3 0.00569 0.00683 0.00714 0.00934 0.00714 A4 0.00561 0.00609 0.00619 0.00147 0.00619 A5 -0.01595 -0.01659 -0.01337 0.00022 -0.01337 A6 0.00898 0.00997 0.01004 0.00671 0.01004 A7 -0.01755 -0.01866 -0.01880 0.00970 -0.01880 A8 -0.01717 -0.01821 -0.01835 0.01046 -0.01835 D1 -0.00112 -0.00133 -0.00132 -0.00246 -0.00132 D2 -0.00483 -0.00385 -0.00321 0.02958 -0.00321 D3 0.00213 0.00238 0.00234 0.00192 0.00234 D4 -0.00198 -0.00366 -0.00422 -0.03619 -0.00422 A1 A2 A3 A4 A5 A1 0.25128 A2 -0.00043 0.22597 A3 0.00263 0.00315 0.25454 A4 0.00178 -0.00515 0.00322 0.25114 A5 -0.00047 -0.03298 0.00496 -0.00487 0.19940 A6 0.00372 0.00096 0.00592 0.00301 0.00378 A7 -0.00552 0.00925 -0.00673 -0.01092 0.01140 A8 -0.00528 0.01007 -0.00638 -0.01066 0.01255 D1 -0.00085 -0.00301 -0.00118 -0.00079 -0.00409 D2 0.00886 0.04645 0.01205 0.00577 0.05577 D3 0.00080 0.00182 0.00113 0.00086 0.00294 D4 -0.01204 -0.05487 -0.01646 -0.00851 -0.06839 A6 A7 A8 D1 D2 A6 0.25602 A7 -0.00934 0.31868 A8 -0.00894 0.06886 0.31906 D1 -0.00130 -0.00159 -0.00166 0.00254 D2 0.01179 0.06470 0.06550 -0.00307 0.05645 D3 0.00130 -0.00142 -0.00136 -0.00018 0.00152 D4 -0.01631 -0.06605 -0.06707 0.00386 -0.06280 D3 D4 D3 0.00250 D4 -0.00224 0.07662 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11370 0.13241 0.15767 0.20247 0.24803 Eigenvalues --- 0.24981 0.25377 0.26142 0.26142 0.26355 Eigenvalues --- 0.29246 0.45205 RFO step: Lambda=-2.73228798D-07 EMin= 1.13698725D-01 Quartic linear search produced a step of 0.02454. Iteration 1 RMS(Cart)= 0.00046855 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.03D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55386 -0.00012 0.00001 -0.00046 -0.00045 3.55342 R2 3.55352 -0.00011 0.00002 -0.00044 -0.00041 3.55311 R3 3.55311 0.00002 0.00002 0.00009 0.00010 3.55321 R4 3.45107 0.00006 0.00014 0.00003 0.00018 3.45125 R5 3.55311 0.00002 0.00002 0.00009 0.00010 3.55321 A1 1.54835 -0.00003 0.00002 -0.00040 -0.00037 1.54798 A2 1.41724 0.00005 0.00020 -0.00005 0.00015 1.41738 A3 1.54835 -0.00008 0.00002 -0.00038 -0.00037 1.54798 A4 1.54656 0.00007 0.00005 0.00039 0.00045 1.54702 A5 1.41751 0.00008 0.00025 -0.00005 0.00020 1.41771 A6 1.54656 0.00013 0.00005 0.00042 0.00045 1.54702 A7 1.41748 0.00007 0.00001 0.00009 0.00010 1.41758 A8 1.41748 0.00007 0.00001 0.00009 0.00010 1.41758 D1 1.57173 -0.00005 -0.00001 -0.00042 -0.00042 1.57131 D2 1.41887 0.00006 0.00020 0.00001 0.00020 1.41907 D3 -1.56986 -0.00005 -0.00001 -0.00039 -0.00042 -1.57028 D4 -1.41942 -0.00006 -0.00025 0.00012 -0.00013 -1.41955 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-1.743430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8806 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8804 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.8802 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8262 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.8802 -DE/DX = 0.0 ! ! A1 A(2,1,4) 88.7138 -DE/DX = 0.0 ! ! A2 A(2,1,5) 81.2016 -DE/DX = 0.0 ! ! A3 A(2,1,6) 88.7138 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 88.6116 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 81.2173 -DE/DX = 0.0001 ! ! A6 A(3,1,6) 88.6116 -DE/DX = 0.0001 ! ! A7 A(4,1,5) 81.2156 -DE/DX = 0.0001 ! ! A8 A(5,1,6) 81.2156 -DE/DX = 0.0001 ! ! D1 D(2,1,5,4) 90.0535 -DE/DX = -0.0001 ! ! D2 D(2,1,6,5) 81.2952 -DE/DX = 0.0001 ! ! D3 D(3,1,5,4) -89.9465 -DE/DX = 0.0 ! ! D4 D(3,1,6,5) -81.3267 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 4.920232 -0.099969 0.000000 2 9 0 3.166109 -0.778052 0.000000 3 9 0 6.387460 1.076170 0.000000 4 9 0 4.778456 0.149735 1.858168 5 9 0 4.008962 1.482656 0.000000 6 9 0 4.778456 0.149735 -1.858168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.880623 0.000000 3 F 1.880442 3.716887 0.000000 4 F 1.880223 2.629304 2.626778 0.000000 5 F 1.826229 2.412717 2.412983 2.412796 0.000000 6 F 1.880223 2.629304 2.626778 3.716335 2.412796 6 6 F 0.000000 Stoichiometry F5I Framework group CS[SG(F3I),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.273241 0.000234 0.000000 2 9 0 0.013900 1.858807 0.000000 3 9 0 0.014395 -1.858080 0.000000 4 9 0 0.013900 -0.001423 1.858168 5 9 0 1.552989 0.000741 0.000000 6 9 0 0.013900 -0.001423 -1.858168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7108504 2.7102831 1.9257757 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.73117 -24.71077 -24.71072 -24.71070 -24.71062 Alpha occ. eigenvalues -- -1.28131 -1.20696 -1.20682 -1.19876 -1.17986 Alpha occ. eigenvalues -- -0.80609 -0.58950 -0.58945 -0.57841 -0.47374 Alpha occ. eigenvalues -- -0.47369 -0.46253 -0.46222 -0.44525 -0.43350 Alpha occ. eigenvalues -- -0.43343 -0.42979 -0.41270 -0.41265 -0.40932 Alpha occ. eigenvalues -- -0.36641 Alpha virt. eigenvalues -- -0.07734 -0.05426 -0.05415 0.30367 0.33047 Alpha virt. eigenvalues -- 0.33052 0.92915 0.92919 0.93862 1.13104 Alpha virt. eigenvalues -- 1.13829 1.17957 1.17958 1.18938 1.19680 Alpha virt. eigenvalues -- 1.26841 1.26844 1.28059 1.30506 1.33506 Alpha virt. eigenvalues -- 1.41804 1.41806 1.43425 1.48639 1.66790 Alpha virt. eigenvalues -- 1.66791 1.70415 1.71969 1.72223 1.72319 Alpha virt. eigenvalues -- 1.72326 1.73811 1.77178 1.77224 1.77227 Alpha virt. eigenvalues -- 1.78231 1.79681 1.80813 1.80820 1.81459 Alpha virt. eigenvalues -- 1.81853 1.82026 1.87908 1.87910 1.88609 Alpha virt. eigenvalues -- 1.89801 1.91090 1.91092 2.10508 2.10528 Alpha virt. eigenvalues -- 2.27569 11.63730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 4.297443 0.017764 0.017821 0.017633 0.063912 0.017633 2 F 0.017764 9.536603 0.000274 -0.007155 -0.019425 -0.007155 3 F 0.017821 0.000274 9.536684 -0.007207 -0.019400 -0.007207 4 F 0.017633 -0.007155 -0.007207 9.536858 -0.019418 0.000274 5 F 0.063912 -0.019425 -0.019400 -0.019418 9.497698 -0.019418 6 F 0.017633 -0.007155 -0.007207 0.000274 -0.019418 9.536858 Mulliken atomic charges: 1 1 I 2.567794 2 F -0.520906 3 F -0.520966 4 F -0.520987 5 F -0.483950 6 F -0.520987 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.567794 2 F -0.520906 3 F -0.520966 4 F -0.520987 5 F -0.483950 6 F -0.520987 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 626.5366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1719 Y= 0.0038 Z= 0.0000 Tot= 3.1719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2230 YY= -48.7822 ZZ= -48.7767 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0376 YY= -2.5216 ZZ= -2.5160 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1421 YYY= -0.0022 ZZZ= 0.0000 XYY= -3.4675 XXY= 0.0006 XXZ= 0.0000 XZZ= -3.4655 YZZ= 0.0156 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.0287 YYYY= -263.0226 ZZZZ= -262.9327 XXXY= -0.0023 XXXZ= 0.0000 YYYX= 0.0027 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5139 XXZZ= -57.5030 YYZZ= -78.6324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.485382963132D+02 E-N=-1.711968324995D+03 KE= 5.007769907349D+02 Symmetry A' KE= 3.827932066323D+02 Symmetry A" KE= 1.179837841026D+02 1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|Gen|F5I1|YTW08|07-Feb-2011|0||# opt b3 lyp/gen geom=connectivity pseudo=cards gfinput||Title Card Required||0 ,1|I,4.9202316656,-0.0999689875,0.|F,3.1661087081,-0.7780521152,0.|F,6 .3874602482,1.0761703181,0.|F,4.7784562249,0.1497352155,1.8581677162|F ,4.008961843,1.4826558443,0.|F,4.7784562249,0.1497352155,-1.8581677162 ||Version=IA32W-G09RevB.01|State=1-A'|HF=-510.361971|RMSD=2.232e-009|R MSF=5.817e-005|Dipole=0.6211161,-1.0823762,0.|Quadrupole=-0.4770128,2. 3476291,-1.8706163,-2.4293198,0.,0.|PG=CS [SG(F3I1),X(F2)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 07 19:00:26 2011.