Entering Link 1 = C:\G09W\l1.exe PID= 1552. 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\new and last attempt\trans_geom_opt.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 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=6,6=3,11=2,16=1,25=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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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 Xe -0.51944 2.22766 -0.0068 F -0.51944 2.22766 2.6632 F -0.51944 2.22766 -2.6768 Cl -3.59944 2.22766 -0.0068 Cl 2.56056 2.22766 -0.0068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.67 estimate D2E/DX2 ! ! R2 R(1,3) 2.67 estimate D2E/DX2 ! ! R3 R(1,4) 3.08 estimate D2E/DX2 ! ! R4 R(1,5) 3.08 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(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! ! D2 D(1,2,5,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,5,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.663200 3 9 0 -0.519436 2.227662 -2.676800 4 17 0 -3.599436 2.227662 -0.006800 5 17 0 2.560564 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.670000 0.000000 3 F 2.670000 5.340000 0.000000 4 Cl 3.080000 4.076187 4.076187 0.000000 5 Cl 3.080000 4.076187 4.076187 6.160000 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 2.670000 0.000000 3 9 0 0.000000 -2.670000 0.000000 4 17 0 0.000000 0.000000 3.080000 5 17 0 0.000000 0.000000 -3.080000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8657248 0.7617358 0.5408985 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 92.7339606766 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= 248 LenP2D= 970. 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) (B2U) (AG) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (B1G) (B1U) (B3U) (AG) (B2U) (B2G) (B3G) (B3U) Virtual (B2U) (B1U) (B3U) (B2U) (B1U) (B3G) (B2G) (AG) (B3U) (B2U) (B1U) (B1G) (AG) (B3G) (B3U) (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=1338997. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -244.696253853 A.U. after 21 cycles Convg = 0.3532D-09 -V/T = 2.1460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (B3U) (B3G) (B1G) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B3G) (B3U) Virtual (B2U) (B1U) (B3U) (B2U) (B1U) (AG) (B3G) (B2G) (B3U) (B2U) (B1U) (AG) (B1G) (B3G) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.70953 -24.70953 -1.11649 -1.11613 -0.93444 Alpha occ. eigenvalues -- -0.82546 -0.82165 -0.49709 -0.49337 -0.47312 Alpha occ. eigenvalues -- -0.38893 -0.38891 -0.38742 -0.38658 -0.37852 Alpha occ. eigenvalues -- -0.36168 -0.35820 -0.35814 -0.35662 -0.35652 Alpha virt. eigenvalues -- -0.30916 -0.30713 0.34766 0.41977 0.42751 Alpha virt. eigenvalues -- 0.62619 0.63469 0.64021 0.66078 0.67166 Alpha virt. eigenvalues -- 0.72229 0.79315 0.80436 0.81263 0.83445 Alpha virt. eigenvalues -- 0.85366 0.88940 1.29459 1.51494 4.20846 Alpha virt. eigenvalues -- 5.13678 12.88587 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 7.056819 0.033394 0.033394 0.035047 0.035047 2 F 0.033394 9.274558 0.000003 -0.000596 -0.000596 3 F 0.033394 0.000003 9.274558 -0.000596 -0.000596 4 Cl 0.035047 -0.000596 -0.000596 7.062500 0.000033 5 Cl 0.035047 -0.000596 -0.000596 0.000033 7.062500 Mulliken atomic charges: 1 1 Xe 0.806300 2 F -0.306763 3 F -0.306763 4 Cl -0.096388 5 Cl -0.096388 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 0.806300 2 F -0.306763 3 F -0.306763 4 Cl -0.096388 5 Cl -0.096388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1066.3506 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= -52.9288 YY= -70.5629 ZZ= -56.5266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0773 YY= -10.5568 ZZ= 3.4795 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= -60.0885 YYYY= -594.7209 ZZZZ= -1319.6323 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.3132 XXZZ= -251.3622 YYZZ= -321.2979 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.273396067659D+01 E-N=-7.526289961708D+02 KE= 2.135161885001D+02 Symmetry AG KE= 9.240804672949D+01 Symmetry B1G KE= 6.398142525085D+00 Symmetry B2G KE= 1.780539321512D+00 Symmetry B3G KE= 8.179864613027D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.631608189743D+00 Symmetry B2U KE= 8.673785575154D+01 Symmetry B3U KE= 9.380131369670D+00 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 248 LenP2D= 970. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 -0.031689829 3 9 0.000000000 0.000000000 0.031689829 4 17 0.015890898 0.000000000 0.000000000 5 17 -0.015890898 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031689829 RMS 0.012944836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031689829 RMS 0.015116312 Search for a local minimum. Step number 1 out of a maximum of 21 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 A1 R1 0.04448 R2 0.00000 0.04448 R3 0.00000 0.00000 0.03412 R4 0.00000 0.00000 0.00000 0.03412 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.03412 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-3.33085568D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.09045340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.90D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 -0.03169 0.00000 -0.18362 -0.18362 4.86195 R2 5.04557 -0.03169 0.00000 -0.18362 -0.18362 4.86195 R3 5.82036 -0.01589 0.00000 -0.10622 -0.10622 5.71413 R4 5.82036 -0.01589 0.00000 -0.10622 -0.10622 5.71413 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031690 0.000450 NO RMS Force 0.015116 0.000300 NO Maximum Displacement 0.183621 0.001800 NO RMS Displacement 0.090453 0.001200 NO Predicted change in Energy=-1.312896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.566032 3 9 0 -0.519436 2.227662 -2.579632 4 17 0 -3.543225 2.227662 -0.006800 5 17 0 2.504353 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.572832 0.000000 3 F 2.572832 5.145664 0.000000 4 Cl 3.023789 3.970235 3.970235 0.000000 5 Cl 3.023789 3.970235 3.970235 6.047579 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 2.572832 0.000000 3 9 0 0.000000 -2.572832 0.000000 4 17 0 0.000000 0.000000 3.023789 5 17 0 0.000000 0.000000 -3.023789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093116 0.7903196 0.5672170 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 95.4239926886 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= 249 LenP2D= 971. 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. 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 (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (B3U) (B3G) (B1G) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B3G) (B3U) Virtual (B2U) (B1U) (B3U) (B2U) (B1U) (AG) (B3G) (B2G) (B3U) (B2U) (B1U) (AG) (B1G) (B3G) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) 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. 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 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.711617616 A.U. after 15 cycles Convg = 0.1322D-08 -V/T = 2.1460 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 249 LenP2D= 971. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 -0.033930775 3 9 0.000000000 0.000000000 0.033930775 4 17 0.014909580 0.000000000 0.000000000 5 17 -0.014909580 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033930775 RMS 0.013533135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033930775 RMS 0.015803297 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-02 DEPred=-1.31D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.01861 R2 -0.02587 0.01861 R3 -0.00428 -0.00428 0.02907 R4 -0.00428 -0.00428 -0.00505 0.02907 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00944 0.00230 0.00230 0.02620 0.03412 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-5.70490401D-02 EMin=-9.44276856D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.10015553 RMS(Int)= 0.05748971 Iteration 2 RMS(Cart)= 0.05748971 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86195 -0.03393 0.00000 -0.33483 -0.33483 4.52712 R2 4.86195 -0.03393 0.00000 -0.33483 -0.33483 4.52712 R3 5.71413 -0.01491 0.00000 -0.12317 -0.12317 5.59096 R4 5.71413 -0.01491 0.00000 -0.12317 -0.12317 5.59096 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033931 0.000450 NO RMS Force 0.015803 0.000300 NO Maximum Displacement 0.334825 0.001800 NO RMS Displacement 0.152124 0.001200 NO Predicted change in Energy=-2.754916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.388850 3 9 0 -0.519436 2.227662 -2.402450 4 17 0 -3.478046 2.227662 -0.006800 5 17 0 2.439174 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.395650 0.000000 3 F 2.395650 4.791300 0.000000 4 Cl 2.958610 3.806903 3.806903 0.000000 5 Cl 2.958610 3.806903 3.806903 5.917220 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 2.395650 0.000000 3 9 0 0.000000 -2.395650 0.000000 4 17 0 0.000000 0.000000 2.958610 5 17 0 0.000000 0.000000 -2.958610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3175194 0.8255254 0.6086999 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 100.1979393797 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= 249 LenP2D= 977. 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. 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 (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (B3G) (B1G) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B3G) (B3U) Virtual (B1U) (B2U) (B3U) (B2U) (B1U) (AG) (B3G) (B2G) (B3U) (B2U) (B1U) (AG) (B1G) (B3G) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.738087486 A.U. after 15 cycles Convg = 0.7304D-08 -V/T = 2.1457 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 249 LenP2D= 977. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 -0.033605882 3 9 0.000000000 0.000000000 0.033605882 4 17 0.012523553 0.000000000 0.000000000 5 17 -0.012523553 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033605882 RMS 0.013095519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033605882 RMS 0.015292272 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.65D-02 DEPred=-2.75D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.61D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02400 R2 -0.02048 0.02400 R3 -0.00346 -0.00346 0.03614 R4 -0.00346 -0.00346 0.00202 0.03614 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00230 0.03412 0.03949 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-4.93432656D-02 EMin= 2.18516042D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.11191960 RMS(Int)= 0.16007920 Iteration 2 RMS(Cart)= 0.08528029 RMS(Int)= 0.07479891 Iteration 3 RMS(Cart)= 0.07479891 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52712 -0.03361 0.00000 -0.57542 -0.57542 3.95170 R2 4.52712 -0.03361 0.00000 -0.57542 -0.57542 3.95170 R3 5.59096 -0.01252 0.00000 -0.16998 -0.16998 5.42098 R4 5.59096 -0.01252 0.00000 -0.16998 -0.16998 5.42098 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033606 0.000450 NO RMS Force 0.015292 0.000300 NO Maximum Displacement 0.575419 0.001800 NO RMS Displacement 0.255841 0.001200 NO Predicted change in Energy=-4.201875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.084352 3 9 0 -0.519436 2.227662 -2.097951 4 17 0 -3.388097 2.227662 -0.006800 5 17 0 2.349225 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.091151 0.000000 3 F 2.091151 4.182303 0.000000 4 Cl 2.868661 3.549948 3.549948 0.000000 5 Cl 2.868661 3.549948 3.549948 5.737321 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 2.091151 0.000000 3 9 0 0.000000 -2.091151 0.000000 4 17 0 0.000000 0.000000 2.868661 5 17 0 0.000000 0.000000 -2.868661 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0415795 0.8781071 0.6813893 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 109.4333473711 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= 993. 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. 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 (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (B3G) (B1G) (B1U) (AG) (B3U) (AG) (B2G) (B2U) (B3G) (B3U) Virtual (B1U) (B2U) (B3U) (B2U) (B1U) (B3G) (AG) (B2G) (B3U) (B2U) (B1U) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.765152742 A.U. after 14 cycles Convg = 0.6378D-08 -V/T = 2.1438 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 993. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 0.004531257 3 9 0.000000000 0.000000000 -0.004531257 4 17 0.007620587 0.000000000 0.000000000 5 17 -0.007620587 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007620587 RMS 0.003237399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007620587 RMS 0.003780467 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.71D-02 DEPred=-4.20D-02 R= 6.44D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 6.44D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05553 R2 0.01105 0.05553 R3 -0.00051 -0.00051 0.03323 R4 -0.00051 -0.00051 -0.00090 0.03323 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03230 0.03412 0.04448 Eigenvalues --- 0.06661 0.25000 0.25000 0.25000 RFO step: Lambda=-3.74550844D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02850. Iteration 1 RMS(Cart)= 0.08760811 RMS(Int)= 0.00770571 Iteration 2 RMS(Cart)= 0.00770571 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95170 0.00453 0.01640 0.03065 0.04705 3.99875 R2 3.95170 0.00453 0.01640 0.03065 0.04705 3.99875 R3 5.42098 -0.00762 0.00484 -0.22292 -0.21807 5.20291 R4 5.42098 -0.00762 0.00484 -0.22292 -0.21807 5.20291 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007621 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.218072 0.001800 NO RMS Displacement 0.095125 0.001200 NO Predicted change in Energy=-2.044091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.109248 3 9 0 -0.519436 2.227662 -2.122848 4 17 0 -3.272698 2.227662 -0.006800 5 17 0 2.233826 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.116048 0.000000 3 F 2.116048 4.232096 0.000000 4 Cl 2.753262 3.472479 3.472479 0.000000 5 Cl 2.753262 3.472479 3.472479 5.506524 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 2.116048 0.000000 3 9 0 0.000000 -2.116048 0.000000 4 17 0 0.000000 0.000000 2.753262 5 17 0 0.000000 0.000000 -2.753262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9704283 0.9532585 0.7216647 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 110.7774404097 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. 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 (B2U) (AG) (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (B3U) (B3G) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (B2U) (B3G) (B3U) Virtual (B1U) (B2U) (B3U) (B2U) (B1U) (B3G) (AG) (B2G) (B3U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2U) (AG) (B1U) (AG) 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.767163999 A.U. after 14 cycles Convg = 0.1830D-08 -V/T = 2.1438 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 -0.000995258 3 9 0.000000000 0.000000000 0.000995258 4 17 0.000118903 0.000000000 0.000000000 5 17 -0.000118903 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995258 RMS 0.000366001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000995258 RMS 0.000427397 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.01D-03 DEPred=-2.04D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 2.4000D+00 9.4649D-01 Trust test= 9.84D-01 RLast= 3.15D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06028 R2 0.01580 0.06028 R3 -0.00446 -0.00446 0.03330 R4 -0.00446 -0.00446 -0.00082 0.03330 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03072 0.03412 0.04448 Eigenvalues --- 0.07784 0.25000 0.25000 0.25000 RFO step: Lambda=-2.96214334D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00877. Iteration 1 RMS(Cart)= 0.00687874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.80D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99875 -0.00100 -0.00041 -0.01356 -0.01397 3.98478 R2 3.99875 -0.00100 -0.00041 -0.01356 -0.01397 3.98478 R3 5.20291 -0.00012 0.00191 -0.00998 -0.00807 5.19484 R4 5.20291 -0.00012 0.00191 -0.00998 -0.00807 5.19484 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.013969 0.001800 NO RMS Displacement 0.006879 0.001200 NO Predicted change in Energy=-1.477600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.101856 3 9 0 -0.519436 2.227662 -2.115456 4 17 0 -3.268428 2.227662 -0.006800 5 17 0 2.229556 2.227662 -0.006800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.108656 0.000000 3 F 2.108656 4.217311 0.000000 4 Cl 2.748992 3.464591 3.464591 0.000000 5 Cl 2.748992 3.464591 3.464591 5.497985 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 2.108656 0.000000 3 9 0 0.000000 -2.108656 0.000000 4 17 0 0.000000 0.000000 2.748992 5 17 0 0.000000 0.000000 -2.748992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9912916 0.9562220 0.7245925 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 111.0673768236 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. 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 (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) 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=1338413. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -244.767165343 A.U. after 8 cycles Convg = 0.6301D-08 -V/T = 2.1437 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 0.000795315 3 9 0.000000000 0.000000000 -0.000795315 4 17 -0.000319531 0.000000000 0.000000000 5 17 0.000319531 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795315 RMS 0.000312970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795315 RMS 0.000365470 Search for a local minimum. Step number 6 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.34D-06 DEPred=-1.48D-05 R= 9.10D-02 Trust test= 9.10D-02 RLast= 2.28D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08369 R2 0.03920 0.08369 R3 0.00458 0.00458 0.03630 R4 0.00458 0.00458 0.00218 0.03630 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.03750 0.04448 Eigenvalues --- 0.12387 0.25000 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.42645523D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52057 0.47943 Iteration 1 RMS(Cart)= 0.00388254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98478 0.00080 0.00670 -0.00074 0.00596 3.99074 R2 3.98478 0.00080 0.00670 -0.00074 0.00596 3.99074 R3 5.19484 0.00032 0.00387 0.00302 0.00688 5.20173 R4 5.19484 0.00032 0.00387 0.00302 0.00688 5.20173 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.006885 0.001800 NO RMS Displacement 0.003883 0.001200 NO Predicted change in Energy=-6.939025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.105009 3 9 0 -0.519436 2.227662 -2.118609 4 17 0 -3.272072 2.227662 -0.006800 5 17 0 2.233200 2.227662 -0.006800 --------------------------------------------------------------------- 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 5.505271 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): 2.9823653 0.9536924 0.7226162 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 110.9101016636 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. 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 (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) 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. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -244.767172105 A.U. after 8 cycles Convg = 0.3499D-08 -V/T = 2.1438 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 54. ***** 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 0.000000000 0.000009091 3 9 0.000000000 0.000000000 -0.000009091 4 17 0.000030651 0.000000000 0.000000000 5 17 -0.000030651 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030651 RMS 0.000011674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030651 RMS 0.000013632 Search for a local minimum. Step number 7 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.76D-06 DEPred=-6.94D-06 R= 9.75D-01 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.2000D+00 3.8631D-02 Trust test= 9.75D-01 RLast= 1.29D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08163 R2 0.03715 0.08163 R3 0.00570 0.00570 0.03756 R4 0.00570 0.00570 0.00344 0.03756 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 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 D3 D3 0.00230 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.03937 0.04448 Eigenvalues --- 0.12041 0.25000 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.01061404D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79148 0.11188 0.09663 Iteration 1 RMS(Cart)= 0.00028340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.99074 0.00001 0.00011 0.00000 0.00011 3.99085 R2 3.99074 0.00001 0.00011 0.00000 0.00011 3.99085 R3 5.20173 -0.00003 -0.00066 0.00000 -0.00066 5.20107 R4 5.20173 -0.00003 -0.00066 0.00000 -0.00066 5.20107 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.475596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1118 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1118 -DE/DX = 0.0 ! ! R3 R(1,4) 2.7526 -DE/DX = 0.0 ! ! R4 R(1,5) 2.7526 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.519436 2.227662 -0.006800 2 9 0 -0.519436 2.227662 2.105009 3 9 0 -0.519436 2.227662 -2.118609 4 17 0 -3.272072 2.227662 -0.006800 5 17 0 2.233200 2.227662 -0.006800 --------------------------------------------------------------------- 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 5.505271 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): 2.9823653 0.9536924 0.7226162 ********************************************************************** 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 Electronic spatial extent (au): = 801.3835 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= -1153.7080 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= -251.6874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.109101016636D+02 E-N=-7.885295476341D+02 KE= 2.139975444195D+02 Symmetry AG KE= 9.252460997670D+01 Symmetry B1G KE= 6.264857244245D+00 Symmetry B2G KE= 1.758470979553D+00 Symmetry B3G KE= 8.026396464972D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.542506420929D+00 Symmetry B2U KE= 8.748762551818D+01 Symmetry B3U KE= 9.393077814932D+00 1|1|UNPC-CHWS-270|FOpt|RB3LYP|LANL2DZ|Cl2F2Xe1|DS2909|31-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||Title Card Required||0,1|Xe,-0.5 1943602,2.22766234,-0.0067998|F,-0.51943602,2.22766234,2.1050091559|F, -0.51943602,2.22766234,-2.1186087559|Cl,-3.2720717608,2.22766234,-0.00 67998|Cl,2.2331997208,2.22766234,-0.0067998||Version=IA32W-G09RevB.01| State=1-AG|HF=-244.7671721|RMSD=3.499e-009|RMSF=1.167e-005|Dipole=0.,0 .,0.|Quadrupole=-1.4284841,6.3372888,-4.9088047,0.,0.,0.|PG=D02H [O(Xe 1),C2'(F1.F1),C2"(Cl1.Cl1)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 15:52:35 2011.