Entering Link 1 = C:\G09W\l1.exe PID= 3252. 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 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\InputFiles\CF2_Singlet_Geo_Opt.chk ------------------------------------- # opt rob3lyp/6-31g 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=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 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=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4/5=5,16=3/1; 5/5=2,23=1,38=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 C -0.63218 0.89073 -0.01166 F -1.69378 1.7247 -0.01166 F 0.62086 1.39311 -0.01166 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) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632184 0.890728 -0.011660 2 9 0 -1.693779 1.724704 -0.011660 3 9 0 0.620858 1.393108 -0.011660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.350000 0.000000 3 F 1.350000 2.338269 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.506250 2 9 0 0.000000 1.169134 -0.168750 3 9 0 0.000000 -1.169134 -0.168750 --------------------------------------------------------------------- Rotational constants (GHZ): 121.6251994 9.7306376 9.0098070 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 60.6654127841 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (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. Keep R1 and R2 ints in memory in canonical form, NReq=1043221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -237.608770753 A.U. after 12 cycles Convg = 0.7708D-09 -V/T = 2.0044 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.78162 -24.78161 -10.40678 -1.32210 -1.27466 Alpha occ. eigenvalues -- -0.70071 -0.59693 -0.54104 -0.52907 -0.47956 Alpha occ. eigenvalues -- -0.46974 -0.28390 Alpha virt. eigenvalues -- -0.10963 0.07483 0.17788 0.48043 0.49632 Alpha virt. eigenvalues -- 0.50678 0.57619 1.12684 1.13883 1.19136 Alpha virt. eigenvalues -- 1.24258 1.24269 1.31505 1.92227 1.99075 Condensed to atoms (all electrons): 1 2 3 1 C 5.455149 0.048131 0.048131 2 F 0.048131 9.194771 -0.018607 3 F 0.048131 -0.018607 9.194771 Mulliken atomic charges: 1 1 C 0.448590 2 F -0.224295 3 F -0.224295 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.448590 2 F -0.224295 3 F -0.224295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 F 0.000000 3 F 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 130.6470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8464 Tot= 0.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9488 YY= -16.8348 ZZ= -16.9162 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9511 YY= -0.9349 ZZ= -1.0162 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.0286 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8877 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3329 YYYY= -88.2353 ZZZZ= -25.7547 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.7991 XXZZ= -5.4412 YYZZ= -18.0070 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.066541278411D+01 E-N=-1.028347594230D+03 KE= 3.548360317597D+02 Symmetry A1 KE= 1.944998534897D+02 Symmetry A2 KE= 9.905036592959D+00 Symmetry B1 KE= 8.002681614739D+00 Symmetry B2 KE= 1.424284600623D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011654433 -0.081351335 0.000000000 2 9 0.018235072 0.038898112 0.000000000 3 9 -0.006580639 0.042453223 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.081351335 RMS 0.034066972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106772652 RMS 0.062150894 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.55021 R2 0.00000 0.55021 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.55021 0.55021 RFO step: Lambda=-3.96742864D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.14198372 RMS(Int)= 0.06011891 Iteration 2 RMS(Cart)= 0.08539835 RMS(Int)= 0.00279258 Iteration 3 RMS(Cart)= 0.00225323 RMS(Int)= 0.00000031 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.70D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 0.00969 0.00000 0.01334 0.01334 2.56447 R2 2.55113 0.00969 0.00000 0.01334 0.01334 2.56447 A1 2.09440 -0.10677 0.00000 -0.29941 -0.29941 1.79499 Item Value Threshold Converged? Maximum Force 0.106773 0.000450 NO RMS Force 0.062151 0.000300 NO Maximum Displacement 0.217751 0.001800 NO RMS Displacement 0.226167 0.001200 NO Predicted change in Energy=-2.092351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648372 0.777733 -0.011660 2 9 0 -1.578550 1.765854 -0.011660 3 9 0 0.521817 1.464954 -0.011660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.357061 0.000000 3 F 1.357061 2.121811 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.634668 2 9 0 0.000000 1.060906 -0.211556 3 9 0 0.000000 -1.060906 -0.211556 --------------------------------------------------------------------- Rotational constants (GHZ): 77.3857604 11.8172521 10.2517506 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 62.3152016023 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 and R2 ints in memory in canonical form, NReq=1043221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -237.625232622 A.U. after 13 cycles Convg = 0.7855D-09 -V/T = 2.0045 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965300 -0.006738077 0.000000000 2 9 -0.007776947 0.004552313 0.000000000 3 9 0.008742247 0.002185765 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742247 RMS 0.004815973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008645288 RMS 0.007999772 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-02 DEPred=-2.09D-02 R= 7.87D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 7.87D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54786 R2 -0.00235 0.54786 A1 0.02082 0.02082 0.38025 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.37516 0.55021 0.55060 RFO step: Lambda=-2.79537617D-04 EMin= 3.75156640D-01 Quartic linear search produced a step of -0.04185. Iteration 1 RMS(Cart)= 0.01826993 RMS(Int)= 0.00005985 Iteration 2 RMS(Cart)= 0.00006383 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56447 0.00865 -0.00056 0.01599 0.01543 2.57991 R2 2.56447 0.00865 -0.00056 0.01599 0.01543 2.57991 A1 1.79499 0.00652 0.01253 0.00030 0.01283 1.80782 Item Value Threshold Converged? Maximum Force 0.008645 0.000450 NO RMS Force 0.008000 0.000300 NO Maximum Displacement 0.022273 0.001800 NO RMS Displacement 0.018309 0.001200 NO Predicted change in Energy=-1.810215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648204 0.778901 -0.011660 2 9 0 -1.590337 1.766946 -0.011660 3 9 0 0.533436 1.462694 -0.011660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.365227 0.000000 3 F 1.365227 2.145456 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.633340 2 9 0 0.000000 1.072728 -0.211113 3 9 0 0.000000 -1.072728 -0.211113 --------------------------------------------------------------------- Rotational constants (GHZ): 77.7105859 11.5582204 10.0617014 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 61.8406622398 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 and R2 ints in memory in canonical form, NReq=1043221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -237.625421789 A.U. after 10 cycles Convg = 0.7540D-09 -V/T = 2.0046 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412313 -0.002878062 0.000000000 2 9 -0.000722084 0.001572011 0.000000000 3 9 0.001134397 0.001306051 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878062 RMS 0.001266601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001636003 RMS 0.001576607 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.81D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5944D-02 Trust test= 1.04D+00 RLast= 2.53D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.47785 R2 -0.07236 0.47785 A1 0.05860 0.05860 0.48035 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35199 0.53386 0.55021 RFO step: Lambda=-1.81028859D-05 EMin= 3.51990498D-01 Quartic linear search produced a step of 0.10442. Iteration 1 RMS(Cart)= 0.00335445 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.16D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57991 0.00164 0.00161 0.00310 0.00471 2.58462 R2 2.57991 0.00164 0.00161 0.00310 0.00471 2.58462 A1 1.80782 -0.00145 0.00134 -0.00545 -0.00411 1.80371 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.004676 0.001800 NO RMS Displacement 0.003357 0.001200 NO Predicted change in Energy=-1.058902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648559 0.776427 -0.011660 2 9 0 -1.590374 1.768214 -0.011660 3 9 0 0.533828 1.463900 -0.011660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.367720 0.000000 3 F 1.367720 2.145890 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.636152 2 9 0 0.000000 1.072945 -0.212051 3 9 0 0.000000 -1.072945 -0.212051 --------------------------------------------------------------------- Rotational constants (GHZ): 77.0251052 11.5535413 10.0465831 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 61.7603254320 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) 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 and R2 ints in memory in canonical form, NReq=1043221. SCF Done: E(ROB3LYP) = -237.625432692 A.U. after 7 cycles Convg = 0.1522D-08 -V/T = 2.0047 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009348 -0.000065253 0.000000000 2 9 -0.000001330 0.000033486 0.000000000 3 9 0.000010678 0.000031766 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065253 RMS 0.000027063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057106 RMS 0.000038863 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-05 DEPred=-1.06D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 7.83D-03 DXNew= 8.4853D-01 2.3484D-02 Trust test= 1.03D+00 RLast= 7.83D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.46983 R2 -0.08038 0.46983 A1 0.05440 0.05440 0.46356 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.34112 0.51189 0.55021 RFO step: Lambda= 0.00000000D+00 EMin= 3.41115497D-01 Quartic linear search produced a step of 0.02273. Iteration 1 RMS(Cart)= 0.00010153 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58462 0.00003 0.00011 -0.00002 0.00009 2.58470 R2 2.58462 0.00003 0.00011 -0.00002 0.00009 2.58470 A1 1.80371 -0.00006 -0.00009 -0.00005 -0.00014 1.80356 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.218648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3677 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3677 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.3447 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648559 0.776427 -0.011660 2 9 0 -1.590374 1.768214 -0.011660 3 9 0 0.533828 1.463900 -0.011660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.367720 0.000000 3 F 1.367720 2.145890 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.636152 2 9 0 0.000000 1.072945 -0.212051 3 9 0 0.000000 -1.072945 -0.212051 --------------------------------------------------------------------- Rotational constants (GHZ): 77.0251052 11.5535413 10.0465831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77130 -24.77130 -10.41482 -1.32221 -1.25151 Alpha occ. eigenvalues -- -0.69745 -0.57802 -0.53535 -0.52661 -0.46650 Alpha occ. eigenvalues -- -0.44502 -0.32213 Alpha virt. eigenvalues -- -0.11827 0.10956 0.12606 0.47958 0.49379 Alpha virt. eigenvalues -- 0.49862 0.57145 1.08085 1.15668 1.20444 Alpha virt. eigenvalues -- 1.21971 1.24139 1.36833 1.91202 1.91304 Condensed to atoms (all electrons): 1 2 3 1 C 5.305668 0.096907 0.096907 2 F 0.096907 9.197288 -0.043936 3 F 0.096907 -0.043936 9.197288 Mulliken atomic charges: 1 1 C 0.500518 2 F -0.250259 3 F -0.250259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.500518 2 F -0.250259 3 F -0.250259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 F 0.000000 3 F 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 120.7813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1788 Tot= 0.1788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8934 YY= -16.7398 ZZ= -16.7402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8977 YY= -0.9487 ZZ= -0.9491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9333 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4594 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1971 YYYY= -76.6915 ZZZZ= -31.8954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.8512 XXZZ= -6.2318 YYZZ= -16.7340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.176032543203D+01 E-N=-1.031825950779D+03 KE= 3.547806257028D+02 Symmetry A1 KE= 1.940705103327D+02 Symmetry A2 KE= 9.985918826567D+00 Symmetry B1 KE= 7.908016504870D+00 Symmetry B2 KE= 1.428161800387D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1F2|BC608|10-Mar-2011|0||# opt rob3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-0.648558 7447,0.7764271189,-0.01166027|F,-1.5903743185,1.7682141778,-0.01166027 |F,0.5338284225,1.4638998327,-0.01166027||Version=IA32W-G09RevB.01|Sta te=1-A1|HF=-237.6254327|RMSD=1.522e-009|RMSF=2.706e-005|Dipole=0.00997 43,0.0696236,0.|Quadrupole=-0.7053122,-0.7055946,1.4109068,-0.0000413, 0.,0.|PG=C02V [C2(C1),SGV(F2)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne 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 Thu Mar 10 16:13:26 2011.