Entering Link 1 = C:\G09W\l1.exe PID= 2976. 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 31-Oct-2011 ****************************************** %chk=H:\3rdyearlab\mini project\trans attempt 4 from Xe\geo freq.chk -------------------------------------- # freq b3lyp/lanl2dz geom=connectivity -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- trans freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0. 0. 0. F 0. 2.11181 0. F 0. -2.11181 0. Cl 0. 0. 2.75264 Cl 0. 0. -2.75264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.111809 0.000000 3 9 0 0.000000 -2.111809 0.000000 4 17 0 0.000000 0.000000 2.752636 5 17 0 0.000000 0.000000 -2.752636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.111809 0.000000 3 F 2.111809 4.223618 0.000000 4 Cl 2.752636 3.469401 3.469401 0.000000 5 Cl 2.752636 3.469401 3.469401 5.505272 0.000000 Stoichiometry Cl2F2Xe Framework group D2H[O(Xe),C2'(F.F),C2"(Cl.Cl)] Deg. of freedom 2 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.111809 0.000000 3 9 0 0.000000 -2.111809 0.000000 4 17 0 0.000000 0.000000 2.752636 5 17 0 0.000000 0.000000 -2.752636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9823652 0.9536922 0.7226161 Standard basis: LANL2DZ (5D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 110.9100956513 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 11 2 2 4 0 8 9 6 NBsUse= 42 1.00D-06 NBFU= 11 2 2 4 0 8 9 6 Defaulting to unpruned grid for atomic number 54. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. 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 (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B2G) (B3G) (AG) (B3U) Virtual (B1U) (B2U) (B2U) (B3U) (B1U) (B3G) (B2G) (AG) (B3U) (B2U) (B1G) (B1U) (AG) (B3U) (B3G) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. 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=1338705. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 22 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.767172105 A.U. after 16 cycles Convg = 0.5780D-08 -V/T = 2.1438 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 42 NOA= 20 NOB= 20 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.78160219D-01 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 54. Keep R1 ints in memory in canonical form, NReq=1209439. Defaulting to unpruned grid for atomic number 54. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 3.67D-15 8.33D-09 XBig12= 2.74D+03 5.14D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.67D-15 8.33D-09 XBig12= 4.48D+02 8.54D+00. 12 vectors produced by pass 2 Test12= 3.67D-15 8.33D-09 XBig12= 3.19D+00 7.68D-01. 12 vectors produced by pass 3 Test12= 3.67D-15 8.33D-09 XBig12= 2.23D-02 6.33D-02. 12 vectors produced by pass 4 Test12= 3.67D-15 8.33D-09 XBig12= 7.39D-05 2.86D-03. 10 vectors produced by pass 5 Test12= 3.67D-15 8.33D-09 XBig12= 3.31D-08 6.54D-05. 4 vectors produced by pass 6 Test12= 3.67D-15 8.33D-09 XBig12= 1.24D-11 1.14D-06. 3 vectors produced by pass 7 Test12= 3.67D-15 8.33D-09 XBig12= 7.62D-15 2.77D-08. Inverted reduced A of dimension 77 with in-core refinement. Isotropic polarizability for W= 0.000000 79.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (B3G) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B2G) (B3G) (B3U) Virtual (B1U) (B2U) (B3U) (B2U) (B1U) (B3G) (B2G) (AG) (B3U) (B2U) (B1U) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.72258 -24.72258 -1.18292 -1.17334 -0.96452 Alpha occ. eigenvalues -- -0.82857 -0.81353 -0.57583 -0.54871 -0.52358 Alpha occ. eigenvalues -- -0.42653 -0.42541 -0.41694 -0.41251 -0.40411 Alpha occ. eigenvalues -- -0.35666 -0.35359 -0.35344 -0.35037 -0.34819 Alpha virt. eigenvalues -- -0.27003 -0.22474 0.34001 0.36296 0.47384 Alpha virt. eigenvalues -- 0.59652 0.64080 0.64854 0.67550 0.69288 Alpha virt. eigenvalues -- 0.72192 0.75521 0.81832 0.82544 0.83132 Alpha virt. eigenvalues -- 0.86337 0.92474 1.28492 1.65827 4.29876 Alpha virt. eigenvalues -- 5.91936 13.71885 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.716502 -0.019844 -0.019844 0.012689 0.012689 2 F -0.019844 9.477218 0.000366 -0.003189 -0.003189 3 F -0.019844 0.000366 9.477218 -0.003189 -0.003189 4 Cl 0.012689 -0.003189 -0.003189 7.190901 0.000332 5 Cl 0.012689 -0.003189 -0.003189 0.000332 7.190901 Mulliken atomic charges: 1 1 Xe 1.297808 2 F -0.451361 3 F -0.451361 4 Cl -0.197543 5 Cl -0.197543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.297808 2 F -0.451361 3 F -0.451361 4 Cl -0.197543 5 Cl -0.197543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Xe 1.523013 2 F -0.474139 3 F -0.474139 4 Cl -0.287367 5 Cl -0.287367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Xe 1.523013 2 F -0.474139 3 F -0.474139 4 Cl -0.287367 5 Cl -0.287367 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 801.3836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4078 YY= -67.5342 ZZ= -62.8531 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5239 YY= -6.6025 ZZ= -1.9214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.7710 YYYY= -402.1365 ZZZZ= -1153.7082 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.5183 XXZZ= -207.3092 YYZZ= -251.6875 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.109100956513D+02 E-N=-7.885295356367D+02 KE= 2.139975441730D+02 Symmetry AG KE= 9.252460987493D+01 Symmetry B1G KE= 6.264857260843D+00 Symmetry B2G KE= 1.758470992811D+00 Symmetry B3G KE= 8.026396500870D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.542506431801D+00 Symmetry B2U KE= 8.748762531438D+01 Symmetry B3U KE= 9.393077797405D+00 Exact polarizability: 2.862 0.000 60.501 0.000 0.000 173.818 Approx polarizability: 2.782 0.000 192.805 0.000 0.000 978.064 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 254 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0004 0.0007 3.5726 21.1562 49.1810 Low frequencies --- 56.0425 65.9183 116.7877 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U B3U B3G Frequencies -- 56.0425 65.9183 116.5445 Red. masses -- 38.8953 35.4146 21.3623 Frc consts -- 0.0720 0.0907 0.1710 IR Inten -- 1.5562 1.0893 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.25 0.00 0.21 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.27 0.00 0.35 0.00 0.00 0.00 0.00 0.65 3 9 0.00 0.27 0.00 0.35 0.00 0.00 0.00 0.00 -0.65 4 17 0.00 -0.63 0.00 -0.59 0.00 0.00 0.00 0.27 0.00 5 17 0.00 -0.63 0.00 -0.59 0.00 0.00 0.00 -0.27 0.00 4 5 6 B1U AG B3U Frequencies -- 140.9770 187.8415 188.7370 Red. masses -- 21.1585 34.9425 25.1700 Frc consts -- 0.2478 0.7264 0.5283 IR Inten -- 1.4115 0.0000 33.0971 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 -0.09 0.00 0.00 0.00 0.23 0.00 0.00 2 9 0.00 0.00 0.68 0.00 -0.03 0.00 -0.68 0.00 0.00 3 9 0.00 0.00 0.68 0.00 0.03 0.00 -0.68 0.00 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.71 -0.06 0.00 0.00 5 17 0.00 0.00 -0.19 0.00 0.00 -0.71 -0.06 0.00 0.00 7 8 9 B1U AG B2U Frequencies -- 278.5639 419.0597 505.3805 Red. masses -- 48.2985 19.0062 23.6649 Frc consts -- 2.2082 1.9665 3.5612 IR Inten -- 30.1946 0.0000 92.8758 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.20 0.00 2 9 0.00 0.00 -0.15 0.00 0.71 0.00 0.00 -0.69 0.00 3 9 0.00 0.00 -0.15 0.00 -0.71 0.00 0.00 -0.69 0.00 4 17 0.00 0.00 -0.64 0.00 0.00 0.02 0.00 -0.01 0.00 5 17 0.00 0.00 -0.64 0.00 0.00 -0.02 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 239.83871 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 605.137561892.372762497.51032 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14313 0.04577 0.03468 Rotational constants (GHZ): 2.98237 0.95369 0.72262 Zero-point vibrational energy 11717.8 (Joules/Mol) 2.80062 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.63 94.84 167.68 202.83 270.26 (Kelvin) 271.55 400.79 602.93 727.13 Zero-point correction= 0.004463 (Hartree/Particle) Thermal correction to Energy= 0.012400 Thermal correction to Enthalpy= 0.013344 Thermal correction to Gibbs Free Energy= -0.030079 Sum of electronic and zero-point Energies= -244.762709 Sum of electronic and thermal Energies= -244.754772 Sum of electronic and thermal Enthalpies= -244.753828 Sum of electronic and thermal Free Energies= -244.797251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.781 21.847 91.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.326 Rotational 0.889 2.981 26.683 Vibrational 6.004 15.886 22.383 Vibration 1 0.596 1.975 4.592 Vibration 2 0.597 1.971 4.272 Vibration 3 0.608 1.936 3.157 Vibration 4 0.615 1.912 2.791 Vibration 5 0.633 1.857 2.249 Vibration 6 0.633 1.855 2.240 Vibration 7 0.679 1.713 1.542 Vibration 8 0.782 1.429 0.895 Vibration 9 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.684179D+14 13.835170 31.856655 Total V=0 0.772750D+16 15.888039 36.583561 Vib (Bot) 0.309646D+01 0.490865 1.130258 Vib (Bot) 1 0.368639D+01 0.566601 1.304648 Vib (Bot) 2 0.313045D+01 0.495606 1.141175 Vib (Bot) 3 0.175486D+01 0.244241 0.562386 Vib (Bot) 4 0.144195D+01 0.158951 0.365997 Vib (Bot) 5 0.106631D+01 0.027882 0.064201 Vib (Bot) 6 0.106090D+01 0.025676 0.059122 Vib (Bot) 7 0.690711D+00 -0.160704 -0.370034 Vib (Bot) 8 0.419309D+00 -0.377466 -0.869147 Vib (Bot) 9 0.323650D+00 -0.489924 -1.128091 Vib (V=0) 0.349731D+03 2.543734 5.857164 Vib (V=0) 1 0.422015D+01 0.625327 1.439870 Vib (V=0) 2 0.367012D+01 0.564681 1.300226 Vib (V=0) 3 0.232470D+01 0.366366 0.843589 Vib (V=0) 4 0.202618D+01 0.306678 0.706152 Vib (V=0) 5 0.167771D+01 0.224718 0.517432 Vib (V=0) 6 0.167283D+01 0.223451 0.514514 Vib (V=0) 7 0.135269D+01 0.131199 0.302096 Vib (V=0) 8 0.115255D+01 0.061659 0.141976 Vib (V=0) 9 0.109561D+01 0.039655 0.091310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.145994D+09 8.164334 18.799074 Rotational 0.151346D+06 5.179970 11.927323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000009080 0.000000000 3 9 0.000000000 -0.000009080 0.000000000 4 17 0.000000000 0.000000000 -0.000030673 5 17 0.000000000 0.000000000 0.000030673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030673 RMS 0.000011681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.05353 Y1 0.00000 0.29705 Z1 0.00000 0.00000 0.15903 X2 -0.02039 0.00000 0.00000 0.01015 Y2 0.00000 -0.14350 0.00000 0.00000 0.13382 Z2 0.00000 0.00000 -0.01453 0.00000 0.00000 X3 -0.02039 0.00000 0.00000 0.00841 0.00000 Y3 0.00000 -0.14350 0.00000 0.00000 0.00765 Z3 0.00000 0.00000 -0.01453 0.00000 0.00000 X4 -0.00638 0.00000 0.00000 0.00092 0.00000 Y4 0.00000 -0.00502 0.00000 0.00000 0.00101 Z4 0.00000 0.00000 -0.06499 0.00000 0.00205 X5 -0.00638 0.00000 0.00000 0.00092 0.00000 Y5 0.00000 -0.00502 0.00000 0.00000 0.00101 Z5 0.00000 0.00000 -0.06499 0.00000 -0.00205 Z2 X3 Y3 Z3 X4 Z2 0.01041 X3 0.00000 0.01015 Y3 0.00000 0.00000 0.13382 Z3 0.00239 0.00000 0.00000 0.01041 X4 0.00000 0.00092 0.00000 0.00000 0.00228 Y4 0.00252 0.00000 0.00101 -0.00252 0.00000 Z4 0.00086 0.00000 -0.00205 0.00086 0.00000 X5 0.00000 0.00092 0.00000 0.00000 0.00226 Y5 -0.00252 0.00000 0.00101 0.00252 0.00000 Z5 0.00086 0.00000 0.00205 0.00086 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.00344 Z4 0.00000 0.05506 X5 0.00000 0.00000 0.00228 Y5 -0.00044 0.00000 0.00000 0.00344 Z5 0.00000 0.00820 0.00000 0.00000 0.05506 ITU= 0 Eigenvalues --- 0.00479 0.00569 0.01122 0.01859 0.04665 Eigenvalues --- 0.07091 0.12638 0.21639 0.43652 Angle between quadratic step and forces= 8.46 degrees. ClnCor: largest displacement from symmetrization is 2.41D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.85D-27 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.99074 0.00001 0.00000 0.00009 0.00009 3.99083 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.99074 -0.00001 0.00000 -0.00009 -0.00009 -3.99083 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 5.20173 -0.00003 0.00000 -0.00066 -0.00066 5.20107 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -5.20173 0.00003 0.00000 0.00066 0.00066 -5.20107 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-2.117764D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|LANL2DZ|Cl2F2Xe1|DS2909|31-Oct-2011|0||# freq b3lyp/lanl2dz geom=connectivity||trans freq||0,1|Xe,0.,0.,0.|F,0 .,2.111809,0.|F,0.,-2.111809,0.|Cl,0.,0.,2.752636|Cl,0.,0.,-2.752636|| Version=IA32W-G09RevB.01|State=1-AG|HF=-244.7671721|RMSD=5.780e-009|RM SF=1.168e-005|ZeroPoint=0.0044631|Thermal=0.0124002|Dipole=0.,0.,0.|Di poleDeriv=1.2786211,0.,0.,0.,1.9162448,0.,0.,0.,1.3741744,-0.4402887,0 .,0.,0.,-0.8014799,0.,0.,0.,-0.1806497,-0.4402887,0.,0.,0.,-0.8014799, 0.,0.,0.,-0.1806497,-0.1990219,0.,0.,0.,-0.1566425,0.,0.,0.,-0.5064375 ,-0.1990219,0.,0.,0.,-0.1566425,0.,0.,0.,-0.5064375|Polar=2.8623704,0. ,60.5013212,0.,0.,173.817804|PG=D02H [O(Xe1),C2'(F1.F1),C2"(Cl1.Cl1)]| NImag=0||0.05353212,0.,0.29704652,0.,0.,0.15903448,-0.02038728,0.,0.,0 .01014682,0.,-0.14350221,0.,0.,0.13382254,0.,0.,-0.01452927,0.,0.,0.01 041122,-0.02038728,0.,0.,0.00840781,0.,0.,0.01014682,0.,-0.14350221,0. ,0.,0.00765454,0.,0.,0.13382254,0.,0.,-0.01452927,0.,0.,0.00239214,0., 0.,0.01041122,-0.00637877,0.,0.,0.00091633,0.,0.,0.00091633,0.,0.,0.00 228151,0.,-0.00502104,0.,0.,0.00101256,0.00251596,0.,0.00101256,-0.002 51596,0.,0.00343886,0.,-0.00000001,-0.06498797,0.,0.00204766,0.0008629 6,0.,-0.00204765,0.00086296,0.,0.,0.05506094,-0.00637877,0.,0.,0.00091 633,0.,0.,0.00091633,0.,0.,0.00226462,0.,0.,0.00228151,0.,-0.00502104, 0.,0.,0.00101256,-0.00251596,0.,0.00101256,0.00251596,0.,-0.00044295,0 .,0.,0.00343886,0.,0.00000001,-0.06498797,0.,-0.00204766,0.00086295,0. ,0.00204765,0.00086296,0.,0.,0.00820112,0.,0.,0.05506094||0.,0.,0.,0., -0.00000908,0.,0.,0.00000908,0.,0.,0.,0.00003067,0.,0.,-0.00003067|||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:48:26 2011.