Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3210\3rd year labs\Computational Labs\Mini Project\CFCL3 .chk -------------------------------------------------------------------- # opt b3lyp/cc-pvtz scrf=(cpcm,solvent=chloroform) 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=16,6=1,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=16,6=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=7/2; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. 0.26924 F 0. 0. 1.61924 Cl 1.43703 -0.82967 -0.31742 Cl 0. 1.65934 -0.31742 Cl -1.43703 -0.82967 -0.31742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.269243 2 9 0 0.000000 0.000000 1.619243 3 17 0 1.437034 -0.829672 -0.317424 4 17 0 0.000000 1.659344 -0.317424 5 17 0 -1.437034 -0.829672 -0.317424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.350000 0.000000 3 Cl 1.760000 2.550314 0.000000 4 Cl 1.760000 2.550314 2.874068 0.000000 5 Cl 1.760000 2.550314 2.874068 2.874068 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.269243 2 9 0 0.000000 0.000000 1.619243 3 17 0 0.000000 1.659344 -0.317424 4 17 0 -1.437034 -0.829672 -0.317424 5 17 0 1.437034 -0.829672 -0.317424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4571682 2.4571682 1.7496119 Standard basis: CC-pVTZ (5D, 7F) There are 97 symmetry adapted basis functions of A' symmetry. There are 65 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 386 primitive gaussians, 187 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.0451159043 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.000000 0.000000 0.269243 2 F 2 1.682 1.100 0.000000 0.000000 1.619243 3 Cl 3 1.974 1.100 0.000000 1.659344 -0.317424 4 Cl 4 1.974 1.100 -1.437034 -0.829672 -0.317424 5 Cl 5 1.974 1.100 1.437034 -0.829672 -0.317424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 97 65 NBsUse= 162 1.00D-06 NBFU= 97 65 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.21D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -1518.67978422 A.U. after 10 cycles Convg = 0.2569D-08 -V/T = 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.59391-101.59391-101.59390 -24.74406 -10.44491 Alpha occ. eigenvalues -- -9.50019 -9.50018 -9.50017 -7.26383 -7.26383 Alpha occ. eigenvalues -- -7.26382 -7.25388 -7.25388 -7.25387 -7.25373 Alpha occ. eigenvalues -- -7.25373 -7.25372 -1.28644 -0.95556 -0.86312 Alpha occ. eigenvalues -- -0.86312 -0.67209 -0.56491 -0.54895 -0.54894 Alpha occ. eigenvalues -- -0.43909 -0.43909 -0.38087 -0.36899 -0.36899 Alpha occ. eigenvalues -- -0.33699 -0.33697 -0.32236 Alpha virt. eigenvalues -- -0.04770 0.00319 0.00320 0.07220 0.23129 Alpha virt. eigenvalues -- 0.23131 0.26011 0.27267 0.27267 0.27895 Alpha virt. eigenvalues -- 0.32337 0.32337 0.32352 0.33057 0.33057 Alpha virt. eigenvalues -- 0.34954 0.34955 0.35958 0.36539 0.37939 Alpha virt. eigenvalues -- 0.42615 0.42615 0.45757 0.49091 0.49091 Alpha virt. eigenvalues -- 0.54529 0.58932 0.58933 0.64892 0.69820 Alpha virt. eigenvalues -- 0.69820 0.75815 0.87041 0.90695 0.90697 Alpha virt. eigenvalues -- 0.93229 0.93229 1.01335 1.07668 1.07669 Alpha virt. eigenvalues -- 1.08800 1.08801 1.13321 1.61539 1.72394 Alpha virt. eigenvalues -- 1.72395 1.80605 1.80605 1.83432 1.85476 Alpha virt. eigenvalues -- 1.86905 1.86906 1.87896 1.89359 1.89360 Alpha virt. eigenvalues -- 1.91678 1.91868 1.91869 1.92718 1.92718 Alpha virt. eigenvalues -- 1.93460 1.99571 1.99572 1.99980 2.02970 Alpha virt. eigenvalues -- 2.03336 2.03337 2.06398 2.06482 2.06482 Alpha virt. eigenvalues -- 2.06814 2.07966 2.07967 2.15603 2.15604 Alpha virt. eigenvalues -- 2.17415 2.17725 2.17725 2.20661 2.22572 Alpha virt. eigenvalues -- 2.22573 2.27067 2.27067 2.28333 2.28334 Alpha virt. eigenvalues -- 2.29134 2.34483 2.39618 2.53694 2.56643 Alpha virt. eigenvalues -- 2.56643 2.64516 2.84572 2.84572 3.04336 Alpha virt. eigenvalues -- 3.11531 3.11531 3.32751 3.32751 3.34288 Alpha virt. eigenvalues -- 3.50047 3.51682 3.51682 3.55003 3.56333 Alpha virt. eigenvalues -- 3.56333 3.61538 3.93845 3.93845 4.40088 Alpha virt. eigenvalues -- 4.82481 4.82481 5.21061 5.21061 5.70356 Alpha virt. eigenvalues -- 6.81155 6.81347 6.91226 6.91226 6.99177 Alpha virt. eigenvalues -- 7.16800 7.16801 7.78277 8.29864 8.29864 Alpha virt. eigenvalues -- 8.75995 8.75995 9.25752 11.39053 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.347061 0.400078 0.331804 0.331804 0.331804 2 F 0.400078 8.891476 -0.051510 -0.051510 -0.051510 3 Cl 0.331804 -0.051510 16.928250 -0.084201 -0.084201 4 Cl 0.331804 -0.051510 -0.084201 16.928250 -0.084201 5 Cl 0.331804 -0.051510 -0.084201 -0.084201 16.928250 Mulliken atomic charges: 1 1 C 0.257449 2 F -0.137023 3 Cl -0.040142 4 Cl -0.040142 5 Cl -0.040142 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257449 2 F -0.137023 3 Cl -0.040142 4 Cl -0.040142 5 Cl -0.040142 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 711.4605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4461 Tot= 0.4461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8026 YY= -46.8026 ZZ= -48.7308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6427 YY= 0.6427 ZZ= -1.2855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2224 ZZZ= 6.4037 XYY= 0.0000 XXY= -4.2224 XXZ= 0.2310 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2310 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.1934 YYYY= -339.1934 ZZZZ= -151.1121 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.8059 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.0645 XXZZ= -82.8787 YYZZ= -82.8787 XXYZ= 4.8059 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.680451159043D+02 E-N=-4.343785151103D+03 KE= 1.514268112851D+03 Symmetry A' KE= 1.000718320112D+03 Symmetry A" KE= 5.135497927395D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005034 0.000002906 0.004617951 2 9 -0.000010364 0.000005984 -0.006515600 3 17 0.010394219 -0.006001105 0.000637909 4 17 0.000009999 0.012001750 0.000629870 5 17 -0.010388820 -0.006009534 0.000629870 ------------------------------------------------------------------- Cartesian Forces: Max 0.012001750 RMS 0.005756830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011105179 RMS 0.006311060 Search for a local minimum. Step number 1 out of a maximum of 24 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 0.55021 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.29539 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 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 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 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 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 D1 D2 D3 D4 D1 0.00238 D2 0.00000 0.00238 D3 0.00000 0.00000 0.00238 D4 0.00000 0.00000 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.07857 0.08851 0.13444 0.25000 0.25000 Eigenvalues --- 0.29539 0.29539 0.29539 0.55021 RFO step: Lambda=-2.65925504D-03 EMin= 7.85693713D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03971521 RMS(Int)= 0.00089215 Iteration 2 RMS(Cart)= 0.00057958 RMS(Int)= 0.00067612 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00067612 ClnCor: largest displacement from symmetrization is 2.04D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 -0.00652 0.00000 -0.01178 -0.01179 2.53935 R2 3.32592 0.01110 0.00000 0.03725 0.03723 3.36315 R3 3.32592 0.01111 0.00000 0.03726 0.03723 3.36315 R4 3.32592 0.01111 0.00000 0.03726 0.03723 3.36315 A1 1.91063 -0.00168 0.00000 -0.02879 -0.02870 1.88193 A2 1.91063 -0.00265 0.00000 -0.02925 -0.02870 1.88193 A3 1.91063 -0.00517 0.00000 -0.02969 -0.02870 1.88193 A4 1.91063 0.00067 0.00000 0.02862 0.02781 1.93844 A5 1.91063 0.00414 0.00000 0.02949 0.02781 1.93844 A6 1.91063 0.00468 0.00000 0.02961 0.02781 1.93844 D1 2.09440 -0.00326 0.00000 -0.03564 -0.03604 2.05835 D2 -2.09440 0.00269 0.00000 0.03538 0.03604 -2.05835 D3 2.09440 -0.00354 0.00000 -0.03587 -0.03604 2.05835 D4 -2.09439 -0.00623 0.00000 -0.07125 -0.07209 -2.16648 Item Value Threshold Converged? Maximum Force 0.011105 0.000450 NO RMS Force 0.006311 0.000300 NO Maximum Displacement 0.065968 0.001800 NO RMS Displacement 0.039445 0.001200 NO Predicted change in Energy=-1.382603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.245136 2 9 0 0.000000 0.000000 1.588900 3 17 0 1.467266 -0.847126 -0.299702 4 17 0 0.000000 1.694253 -0.299702 5 17 0 -1.467266 -0.847126 -0.299702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.343764 0.000000 3 Cl 1.779702 2.537185 0.000000 4 Cl 1.779702 2.537185 2.934532 0.000000 5 Cl 1.779702 2.537185 2.934532 2.934532 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.237771 2 9 0 0.000000 0.000000 1.581535 3 17 0 0.000000 1.694253 -0.307067 4 17 0 -1.467266 -0.847126 -0.307067 5 17 0 1.467266 -0.847126 -0.307067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221011 2.4221011 1.6782560 Standard basis: CC-pVTZ (5D, 7F) There are 97 symmetry adapted basis functions of A' symmetry. There are 65 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 386 primitive gaussians, 187 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 364.3285116488 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.000000 0.000000 0.237771 2 F 2 1.682 1.100 0.000000 0.000000 1.581535 3 Cl 3 1.974 1.100 0.000000 1.694253 -0.307067 4 Cl 4 1.974 1.100 -1.467266 -0.847126 -0.307067 5 Cl 5 1.974 1.100 1.467266 -0.847126 -0.307067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 97 65 NBsUse= 162 1.00D-06 NBFU= 97 65 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) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.21D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -1518.68086160 A.U. after 9 cycles Convg = 0.6820D-08 -V/T = 2.0030 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013692 0.000007905 0.005944963 2 9 -0.000013146 0.000007590 -0.000949609 3 17 -0.000067698 0.000039085 -0.001669780 4 17 0.000032829 -0.000052299 -0.001662787 5 17 0.000061707 -0.000002281 -0.001662787 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944963 RMS 0.001723880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002265884 RMS 0.001153330 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-03 DEPred=-1.38D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0453D-01 Trust test= 7.79D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.54374 R2 0.00874 0.28486 R3 0.00878 -0.01060 0.28472 R4 0.00878 -0.01060 -0.01068 0.28472 A1 -0.01430 0.02334 0.02335 0.02335 0.23128 A2 -0.01201 0.01895 0.01898 0.01898 -0.01779 A3 -0.00580 0.00706 0.00711 0.00711 -0.01527 A4 0.01630 -0.02731 -0.02732 -0.02732 0.01913 A5 0.00778 -0.01097 -0.01101 -0.01101 0.01567 A6 0.00667 -0.00885 -0.00889 -0.00889 0.01522 D1 0.00782 -0.01503 -0.01500 -0.01500 0.00302 D2 -0.00649 0.01248 0.01245 0.01245 -0.00248 D3 0.00861 -0.01654 -0.01651 -0.01651 0.00334 D4 0.01509 -0.02902 -0.02897 -0.02897 0.00582 A2 A3 A4 A5 A6 A2 0.23366 A3 -0.01243 0.24527 A4 0.01878 0.01783 0.23109 A5 0.01340 0.00726 -0.01761 0.24083 A6 0.01270 0.00588 -0.01744 -0.00807 0.24315 D1 0.00483 0.00973 -0.00099 -0.00772 -0.00860 D2 -0.00399 -0.00808 0.00079 0.00640 0.00713 D3 0.00533 0.01071 -0.00111 -0.00850 -0.00947 D4 0.00931 0.01879 -0.00190 -0.01491 -0.01660 D1 D2 D3 D4 D1 0.00872 D2 -0.00529 0.00679 D3 0.00697 -0.00581 0.01003 D4 0.01226 -0.01023 0.01347 0.02607 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08245 0.10591 0.13983 0.24999 0.25192 Eigenvalues --- 0.27485 0.29539 0.29539 0.54456 RFO step: Lambda=-8.77769494D-05 EMin= 8.24484880D-02 Quartic linear search produced a step of -0.14179. Iteration 1 RMS(Cart)= 0.00842606 RMS(Int)= 0.00007762 Iteration 2 RMS(Cart)= 0.00007372 RMS(Int)= 0.00003549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003549 ClnCor: largest displacement from symmetrization is 8.91D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53935 -0.00095 0.00167 -0.00360 -0.00193 2.53741 R2 3.36315 0.00044 -0.00528 0.00790 0.00247 3.36562 R3 3.36315 0.00046 -0.00528 0.00796 0.00247 3.36562 R4 3.36315 0.00046 -0.00528 0.00796 0.00247 3.36562 A1 1.88193 0.00058 0.00407 0.00464 0.00862 1.89055 A2 1.88193 0.00086 0.00407 0.00442 0.00862 1.89055 A3 1.88193 0.00174 0.00407 0.00429 0.00862 1.89055 A4 1.93844 -0.00017 -0.00394 -0.00456 -0.00816 1.93028 A5 1.93844 -0.00138 -0.00394 -0.00420 -0.00816 1.93028 A6 1.93844 -0.00143 -0.00394 -0.00375 -0.00816 1.93028 D1 2.05835 0.00113 0.00511 0.00572 0.01101 2.06936 D2 -2.05835 -0.00098 -0.00511 -0.00584 -0.01101 -2.06936 D3 2.05835 0.00129 0.00511 0.00584 0.01101 2.06936 D4 -2.16648 0.00227 0.01022 0.01168 0.02203 -2.14446 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.017208 0.001800 NO RMS Displacement 0.008592 0.001200 NO Predicted change in Energy=-6.763110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.254242 2 9 0 0.000000 0.000000 1.596984 3 17 0 1.464220 -0.845368 -0.305590 4 17 0 0.000000 1.690736 -0.305590 5 17 0 -1.464220 -0.845368 -0.305590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.342742 0.000000 3 Cl 1.781011 2.545265 0.000000 4 Cl 1.781011 2.545265 2.928440 0.000000 5 Cl 1.781011 2.545265 2.928440 2.928440 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.249497 2 9 0 0.000000 0.000000 1.592238 3 17 0 0.000000 1.690736 -0.310336 4 17 0 -1.464220 -0.845368 -0.310336 5 17 0 1.464220 -0.845368 -0.310336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186101 2.4186101 1.6852454 Standard basis: CC-pVTZ (5D, 7F) There are 97 symmetry adapted basis functions of A' symmetry. There are 65 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 386 primitive gaussians, 187 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 364.2991910623 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.000000 0.000000 0.249497 2 F 2 1.682 1.100 0.000000 0.000000 1.592238 3 Cl 3 1.974 1.100 0.000000 1.690736 -0.310336 4 Cl 4 1.974 1.100 -1.464220 -0.845368 -0.310336 5 Cl 5 1.974 1.100 1.464220 -0.845368 -0.310336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 97 65 NBsUse= 162 1.00D-06 NBFU= 97 65 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) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (?B) (?B) (?B) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) 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. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -1518.68094285 A.U. after 8 cycles Convg = 0.7364D-08 -V/T = 2.0030 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011804 0.000006815 0.003002922 2 9 -0.000012949 0.000007476 -0.002393246 3 17 0.000176293 -0.000101783 -0.000207376 4 17 0.000030118 0.000227149 -0.000201150 5 17 -0.000181658 -0.000139658 -0.000201150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002922 RMS 0.001000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002393246 RMS 0.000657478 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -8.13D-05 DEPred=-6.76D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 3.60D-02 DXNew= 6.8034D-01 1.0790D-01 Trust test= 1.20D+00 RLast= 3.60D-02 DXMaxT set to 4.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.54040 R2 0.02400 0.28341 R3 0.02407 -0.01206 0.28326 R4 0.02407 -0.01206 -0.01213 0.28326 A1 0.00730 0.01583 0.01583 0.01583 0.21200 A2 0.01302 0.01222 0.01223 0.01223 -0.03754 A3 0.02846 0.00240 0.00242 0.00242 -0.03631 A4 -0.00001 -0.01921 -0.01919 -0.01919 0.03692 A5 -0.02125 -0.00573 -0.00575 -0.00575 0.03522 A6 -0.02404 -0.00399 -0.00402 -0.00402 0.03498 D1 0.02004 -0.01242 -0.01238 -0.01238 0.00116 D2 -0.01700 0.01010 0.01008 0.01008 -0.00105 D3 0.02230 -0.01345 -0.01341 -0.01341 0.00149 D4 0.03929 -0.02355 -0.02349 -0.02349 0.00254 A2 A3 A4 A5 A6 A2 0.21383 A3 -0.03249 0.22780 A4 0.03751 0.03910 0.21530 A5 0.03243 0.02494 -0.03688 0.22345 A6 0.03175 0.02305 -0.03716 -0.02518 0.22642 D1 0.00433 0.01289 0.00249 -0.00930 -0.01086 D2 -0.00377 -0.01109 -0.00207 0.00800 0.00934 D3 0.00504 0.01464 0.00262 -0.01059 -0.01234 D4 0.00881 0.02573 0.00469 -0.01860 -0.02168 D1 D2 D3 D4 D1 0.01347 D2 -0.00949 0.01050 D3 0.01243 -0.01064 0.01632 D4 0.02192 -0.01876 0.02458 0.04571 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07951 0.09054 0.13784 0.23771 0.25000 Eigenvalues --- 0.27215 0.29539 0.29539 0.55732 RFO step: Lambda=-1.42886515D-05 EMin= 7.95096497D-02 Quartic linear search produced a step of 0.13486. Iteration 1 RMS(Cart)= 0.00136879 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 ClnCor: largest displacement from symmetrization is 5.52D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53741 -0.00239 -0.00026 -0.00521 -0.00547 2.53194 R2 3.36562 0.00026 0.00033 0.00147 0.00168 3.36730 R3 3.36562 0.00028 0.00033 0.00154 0.00168 3.36730 R4 3.36562 0.00028 0.00033 0.00154 0.00168 3.36730 A1 1.89055 0.00006 0.00116 0.00050 0.00168 1.89223 A2 1.89055 0.00005 0.00116 0.00041 0.00168 1.89223 A3 1.89055 0.00012 0.00116 0.00043 0.00168 1.89223 A4 1.93028 -0.00004 -0.00110 -0.00054 -0.00161 1.92867 A5 1.93028 -0.00014 -0.00110 -0.00059 -0.00161 1.92867 A6 1.93028 -0.00005 -0.00110 -0.00016 -0.00161 1.92867 D1 2.06936 0.00009 0.00149 0.00055 0.00212 2.07149 D2 -2.06936 -0.00007 -0.00149 -0.00053 -0.00212 -2.07149 D3 2.06936 0.00011 0.00149 0.00067 0.00212 2.07149 D4 -2.14446 0.00018 0.00297 0.00120 0.00425 -2.14021 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-8.334954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.256645 2 9 0 0.000000 0.000000 1.596490 3 17 0 1.464135 -0.845319 -0.306304 4 17 0 0.000000 1.690637 -0.306304 5 17 0 -1.464135 -0.845319 -0.306304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.339845 0.000000 3 Cl 1.781900 2.545365 0.000000 4 Cl 1.781900 2.545365 2.928270 0.000000 5 Cl 1.781900 2.545365 2.928270 2.928270 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.252300 2 9 0 0.000000 0.000000 1.592145 3 17 0 0.000000 1.690637 -0.310649 4 17 0 -1.464135 -0.845319 -0.310649 5 17 0 1.464135 -0.845319 -0.310649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4184452 2.4184452 1.6854415 Standard basis: CC-pVTZ (5D, 7F) There are 97 symmetry adapted basis functions of A' symmetry. There are 65 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 386 primitive gaussians, 187 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 364.3052167666 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.252300 2 F 2 1.682 1.100 0.000000 0.000000 1.592145 3 Cl 3 1.973 1.100 0.000000 1.690637 -0.310649 4 Cl 4 1.973 1.100 -1.464135 -0.845319 -0.310649 5 Cl 5 1.973 1.100 1.464135 -0.845319 -0.310649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 97 65 NBsUse= 162 1.00D-06 NBFU= 97 65 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) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) 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. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -1518.68095363 A.U. after 8 cycles Convg = 0.3189D-08 -V/T = 2.0030 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011339 0.000006547 0.001023495 2 9 -0.000012898 0.000007446 -0.001000738 3 17 0.000126909 -0.000073271 -0.000011867 4 17 0.000029754 0.000170091 -0.000005445 5 17 -0.000132426 -0.000110813 -0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023495 RMS 0.000376892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001000738 RMS 0.000280300 Search for a local minimum. Step number 4 out of a maximum of 24 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 1 2 3 4 DE= -1.08D-05 DEPred=-8.33D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 9.29D-03 DXNew= 6.8034D-01 2.7857D-02 Trust test= 1.29D+00 RLast= 9.29D-03 DXMaxT set to 4.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38405 R2 0.05166 0.28569 R3 0.05168 -0.00978 0.28553 R4 0.05168 -0.00978 -0.00987 0.28553 A1 0.01640 0.00455 0.00456 0.00456 0.21045 A2 0.02061 0.00304 0.00306 0.00306 -0.03811 A3 0.03196 -0.00120 -0.00116 -0.00116 -0.03426 A4 -0.01055 -0.00583 -0.00583 -0.00583 0.03938 A5 -0.02621 -0.00007 -0.00010 -0.00010 0.03407 A6 -0.02828 0.00060 0.00057 0.00057 0.03336 D1 0.01500 -0.00526 -0.00523 -0.00523 0.00451 D2 -0.01346 0.00375 0.00372 0.00372 -0.00382 D3 0.01741 -0.00515 -0.00512 -0.00512 0.00515 D4 0.03087 -0.00890 -0.00884 -0.00884 0.00896 A2 A3 A4 A5 A6 A2 0.21409 A3 -0.02997 0.23159 A4 0.03891 0.03767 0.21192 A5 0.03074 0.02176 -0.03636 0.22600 A6 0.02965 0.01965 -0.03613 -0.02236 0.22947 D1 0.00722 0.01453 -0.00114 -0.01120 -0.01253 D2 -0.00612 -0.01232 0.00095 0.00948 0.01061 D3 0.00816 0.01629 -0.00138 -0.01257 -0.01405 D4 0.01428 0.02861 -0.00233 -0.02204 -0.02466 D1 D2 D3 D4 D1 0.01187 D2 -0.00806 0.00922 D3 0.01057 -0.00897 0.01414 D4 0.01862 -0.01582 0.02074 0.03893 ITU= 1 1 1 0 Eigenvalues --- 0.07991 0.09101 0.13753 0.21404 0.25000 Eigenvalues --- 0.26941 0.29539 0.29539 0.44369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.99109858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49930 -0.49930 Iteration 1 RMS(Cart)= 0.00078084 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 5.80D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53194 -0.00100 -0.00273 -0.00058 -0.00331 2.52863 R2 3.36730 0.00014 0.00084 0.00038 0.00108 3.36839 R3 3.36730 0.00016 0.00084 0.00044 0.00108 3.36839 R4 3.36730 0.00016 0.00084 0.00044 0.00108 3.36839 A1 1.89223 0.00000 0.00084 -0.00049 0.00035 1.89258 A2 1.89223 -0.00004 0.00084 -0.00059 0.00035 1.89258 A3 1.89223 -0.00006 0.00084 -0.00059 0.00035 1.89258 A4 1.92867 -0.00002 -0.00080 0.00039 -0.00033 1.92834 A5 1.92867 0.00001 -0.00080 0.00039 -0.00033 1.92834 A6 1.92867 0.00011 -0.00080 0.00083 -0.00033 1.92834 D1 2.07149 -0.00003 0.00106 -0.00073 0.00044 2.07193 D2 -2.07149 0.00003 -0.00106 0.00073 -0.00044 -2.07193 D3 2.07149 -0.00003 0.00106 -0.00060 0.00044 2.07193 D4 -2.14021 -0.00005 0.00212 -0.00133 0.00087 -2.13934 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.871201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.257404 2 9 0 0.000000 0.000000 1.595498 3 17 0 1.464437 -0.845493 -0.306311 4 17 0 0.000000 1.690986 -0.306311 5 17 0 -1.464437 -0.845493 -0.306311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.338094 0.000000 3 Cl 1.782473 2.544861 0.000000 4 Cl 1.782473 2.544861 2.928875 0.000000 5 Cl 1.782473 2.544861 2.928875 2.928875 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.253131 2 9 0 0.000000 0.000000 1.591225 3 17 0 0.000000 1.690986 -0.310585 4 17 0 -1.464437 -0.845493 -0.310585 5 17 0 1.464437 -0.845493 -0.310585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183626 2.4183626 1.6847454 Standard basis: CC-pVTZ (5D, 7F) There are 97 symmetry adapted basis functions of A' symmetry. There are 65 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 386 primitive gaussians, 187 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 364.2904278141 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.253131 2 F 2 1.682 1.100 0.000000 0.000000 1.591225 3 Cl 3 1.973 1.100 0.000000 1.690986 -0.310585 4 Cl 4 1.973 1.100 -1.464437 -0.845493 -0.310585 5 Cl 5 1.973 1.100 1.464437 -0.845493 -0.310585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 97 65 NBsUse= 162 1.00D-06 NBFU= 97 65 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) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) 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. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -1518.68095531 A.U. after 7 cycles Convg = 0.3666D-08 -V/T = 2.0030 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011209 0.000006472 -0.000018375 2 9 -0.000012898 0.000007447 -0.000010793 3 17 0.000027283 -0.000015752 0.000005240 4 17 0.000029811 0.000055301 0.000011964 5 17 -0.000032987 -0.000053468 0.000011964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055301 RMS 0.000025876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094454 RMS 0.000037463 Search for a local minimum. Step number 5 out of a maximum of 24 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 1 2 3 4 5 DE= -1.67D-06 DEPred=-1.87D-06 R= 8.93D-01 SS= 1.41D+00 RLast= 4.06D-03 DXNew= 6.8034D-01 1.2187D-02 Trust test= 8.93D-01 RLast= 4.06D-03 DXMaxT set to 4.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37136 R2 0.05087 0.28828 R3 0.05086 -0.00720 0.28811 R4 0.05086 -0.00720 -0.00728 0.28811 A1 0.01119 0.00169 0.00170 0.00170 0.20997 A2 0.01473 0.00030 0.00032 0.00032 -0.03866 A3 0.02426 -0.00361 -0.00357 -0.00357 -0.03498 A4 -0.00642 -0.00291 -0.00291 -0.00291 0.03970 A5 -0.01961 0.00240 0.00237 0.00237 0.03462 A6 -0.02138 0.00301 0.00298 0.00298 0.03395 D1 0.01264 -0.00487 -0.00484 -0.00484 0.00429 D2 -0.01161 0.00334 0.00332 0.00332 -0.00364 D3 0.01494 -0.00462 -0.00460 -0.00460 0.00491 D4 0.02655 -0.00796 -0.00791 -0.00791 0.00854 A2 A3 A4 A5 A6 A2 0.21341 A3 -0.03101 0.22969 A4 0.03921 0.03789 0.21165 A5 0.03152 0.02317 -0.03654 0.22496 A6 0.03050 0.02122 -0.03630 -0.02352 0.22818 D1 0.00676 0.01342 -0.00122 -0.01039 -0.01160 D2 -0.00574 -0.01143 0.00100 0.00883 0.00987 D3 0.00767 0.01511 -0.00146 -0.01171 -0.01306 D4 0.01341 0.02655 -0.00246 -0.02054 -0.02293 D1 D2 D3 D4 D1 0.01104 D2 -0.00740 0.00871 D3 0.00969 -0.00829 0.01323 D4 0.01709 -0.01461 0.01913 0.03612 ITU= 1 1 1 1 0 Eigenvalues --- 0.07904 0.08932 0.13743 0.21688 0.25000 Eigenvalues --- 0.26960 0.29539 0.29539 0.42885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.95874132D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21684 -0.34048 0.12364 Iteration 1 RMS(Cart)= 0.00024398 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 5.79D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52863 -0.00001 -0.00004 0.00004 0.00000 2.52863 R2 3.36839 0.00003 0.00003 0.00006 -0.00004 3.36835 R3 3.36839 0.00005 0.00003 0.00013 -0.00004 3.36835 R4 3.36839 0.00005 0.00003 0.00013 -0.00004 3.36835 A1 1.89258 0.00001 -0.00013 0.00008 -0.00006 1.89252 A2 1.89258 -0.00003 -0.00013 -0.00003 -0.00006 1.89252 A3 1.89258 -0.00004 -0.00013 -0.00003 -0.00006 1.89252 A4 1.92834 -0.00002 0.00013 -0.00015 0.00006 1.92840 A5 1.92834 -0.00001 0.00013 -0.00015 0.00006 1.92840 A6 1.92834 0.00009 0.00013 0.00028 0.00006 1.92840 D1 2.07193 -0.00002 -0.00017 -0.00001 -0.00007 2.07185 D2 -2.07193 0.00002 0.00017 0.00001 0.00007 -2.07185 D3 2.07193 -0.00001 -0.00017 0.00012 -0.00007 2.07185 D4 -2.13934 -0.00003 -0.00034 0.00010 -0.00015 -2.13948 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.557663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3381 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7825 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7825 -DE/DX = 0.0 ! ! R4 R(1,5) 1.7825 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4366 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.4366 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.4858 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4858 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4858 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 118.7126 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -118.7126 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 118.7126 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -122.5749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.257404 2 9 0 0.000000 0.000000 1.595498 3 17 0 1.464437 -0.845493 -0.306311 4 17 0 0.000000 1.690986 -0.306311 5 17 0 -1.464437 -0.845493 -0.306311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.338094 0.000000 3 Cl 1.782473 2.544861 0.000000 4 Cl 1.782473 2.544861 2.928875 0.000000 5 Cl 1.782473 2.544861 2.928875 2.928875 0.000000 Stoichiometry CCl3F Framework group C3V[C3(CF),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 6 0 0.000000 0.000000 0.253131 2 9 0 0.000000 0.000000 1.591225 3 17 0 0.000000 1.690986 -0.310585 4 17 0 -1.464437 -0.845493 -0.310585 5 17 0 1.464437 -0.845493 -0.310585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183626 2.4183626 1.6847454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.59492-101.59492-101.59491 -24.74737 -10.44844 Alpha occ. eigenvalues -- -9.50063 -9.50062 -9.50062 -7.26436 -7.26436 Alpha occ. eigenvalues -- -7.26436 -7.25432 -7.25432 -7.25432 -7.25423 Alpha occ. eigenvalues -- -7.25423 -7.25423 -1.29367 -0.94513 -0.86088 Alpha occ. eigenvalues -- -0.86087 -0.67547 -0.56332 -0.55107 -0.55106 Alpha occ. eigenvalues -- -0.43711 -0.43711 -0.37772 -0.36723 -0.36722 Alpha occ. eigenvalues -- -0.33852 -0.33851 -0.32475 Alpha virt. eigenvalues -- -0.05898 -0.00249 -0.00248 0.07874 0.23180 Alpha virt. eigenvalues -- 0.23183 0.26360 0.27404 0.27405 0.27979 Alpha virt. eigenvalues -- 0.32077 0.32113 0.32113 0.33159 0.33160 Alpha virt. eigenvalues -- 0.35255 0.35255 0.35865 0.36457 0.38375 Alpha virt. eigenvalues -- 0.42675 0.42675 0.45507 0.48496 0.48496 Alpha virt. eigenvalues -- 0.54288 0.58100 0.58101 0.63645 0.69787 Alpha virt. eigenvalues -- 0.69787 0.74351 0.85903 0.90286 0.90288 Alpha virt. eigenvalues -- 0.92379 0.92379 1.01345 1.06915 1.06915 Alpha virt. eigenvalues -- 1.08791 1.08793 1.13686 1.61062 1.72631 Alpha virt. eigenvalues -- 1.72631 1.81218 1.81218 1.84156 1.85502 Alpha virt. eigenvalues -- 1.86781 1.86782 1.88514 1.89392 1.89393 Alpha virt. eigenvalues -- 1.91014 1.91694 1.91694 1.93089 1.93089 Alpha virt. eigenvalues -- 1.93558 1.99566 1.99566 1.99885 2.03071 Alpha virt. eigenvalues -- 2.03071 2.03647 2.05876 2.05876 2.06099 Alpha virt. eigenvalues -- 2.06832 2.07616 2.07616 2.15115 2.15116 Alpha virt. eigenvalues -- 2.17479 2.18220 2.18220 2.18636 2.21731 Alpha virt. eigenvalues -- 2.21732 2.24710 2.24710 2.26427 2.26427 Alpha virt. eigenvalues -- 2.27735 2.31472 2.38289 2.49835 2.55933 Alpha virt. eigenvalues -- 2.55934 2.61844 2.81534 2.81534 3.02189 Alpha virt. eigenvalues -- 3.11210 3.11210 3.33249 3.33249 3.34127 Alpha virt. eigenvalues -- 3.47583 3.49315 3.49316 3.54321 3.54321 Alpha virt. eigenvalues -- 3.55188 3.63040 3.91718 3.91719 4.39503 Alpha virt. eigenvalues -- 4.83305 4.83305 5.14937 5.14937 5.64855 Alpha virt. eigenvalues -- 6.80775 6.81000 6.91465 6.91465 6.96637 Alpha virt. eigenvalues -- 7.17486 7.17486 7.72517 8.29814 8.29814 Alpha virt. eigenvalues -- 8.76671 8.76671 9.24105 11.42671 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.358469 0.401276 0.326018 0.326018 0.326018 2 F 0.401276 8.881874 -0.052243 -0.052243 -0.052243 3 Cl 0.326018 -0.052243 16.924480 -0.076497 -0.076497 4 Cl 0.326018 -0.052243 -0.076497 16.924480 -0.076497 5 Cl 0.326018 -0.052243 -0.076497 -0.076497 16.924480 Mulliken atomic charges: 1 1 C 0.262202 2 F -0.126420 3 Cl -0.045261 4 Cl -0.045261 5 Cl -0.045261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262202 2 F -0.126420 3 Cl -0.045261 4 Cl -0.045261 5 Cl -0.045261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 726.9805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3401 Tot= 0.3401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8304 YY= -46.8304 ZZ= -48.7641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6446 YY= 0.6446 ZZ= -1.2892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4569 ZZZ= 6.8568 XYY= 0.0000 XXY= -4.4569 XXZ= 0.3978 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3978 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.8747 YYYY= -349.8747 ZZZZ= -147.0803 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.7017 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6249 XXZZ= -84.6207 YYZZ= -84.6207 XXYZ= 4.7017 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.642904278141D+02 E-N=-4.336174079259D+03 KE= 1.514170369048D+03 Symmetry A' KE= 1.000705619571D+03 Symmetry A" KE= 5.134647494771D+02 1|1|UNPC-CHWS-LAP87|FOpt|RB3LYP|CC-pVTZ|C1Cl3F1|AG3210|13-Mar-2013|0|| # opt b3lyp/cc-pvtz scrf=(cpcm,solvent=chloroform) geom=connectivity|| Title Card Required||0,1|C,0.,0.0000000026,0.2574039982|F,0.,0.0000000 026,1.5954984368|Cl,1.4644372642,-0.8454932438,-0.306311388|Cl,-0.0000 000021,1.6909864988,-0.306311388|Cl,-1.4644372622,-0.8454932473,-0.306 311388||Version=EM64W-G09RevC.01|HF=-1518.6809553|RMSD=3.666e-009|RMSF =2.588e-005|Dipole=0.,0.,-0.1338147|Quadrupole=0.4792383,0.4792383,-0. 9584766,0.,0.,0.|PG=C03V [C3(C1F1),3SGV(Cl1)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 13:39:10 2013.