Entering Link 1 = C:\G03W\l1.exe PID= 4992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\F_Singlet_geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-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 -0.21226 2.62972 0. F 1.04078 3.1321 0. F -1.27386 3.46369 0. 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 -0.212264 2.629717 0.000000 2 9 0 1.040778 3.132097 0.000000 3 9 0 -1.273859 3.463693 0.000000 --------------------------------------------------------------------- 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 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): 121.6251993 9.7306376 9.0098070 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 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. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 60.6654127924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (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. SCF Done: E(ROB+HF-LYP) = -237.754037721 A.U. after 9 cycles Convg = 0.4411D-08 -V/T = 2.0033 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77558 -24.77558 -10.40389 -1.32511 -1.28342 Alpha occ. eigenvalues -- -0.72003 -0.62175 -0.55751 -0.55040 -0.50105 Alpha occ. eigenvalues -- -0.48912 -0.30702 Alpha virt. eigenvalues -- -0.12144 0.00854 0.04248 0.05525 0.05827 Alpha virt. eigenvalues -- 0.10630 0.19479 0.20621 0.20803 0.22471 Alpha virt. eigenvalues -- 0.25153 0.25325 0.30091 0.31039 0.36186 Alpha virt. eigenvalues -- 0.50954 0.52066 0.62606 0.77249 1.14390 Alpha virt. eigenvalues -- 1.14489 1.21257 1.22278 1.25691 1.33802 Alpha virt. eigenvalues -- 1.36238 1.39246 1.42603 1.67812 1.72902 Alpha virt. eigenvalues -- 1.77673 1.82084 2.55041 2.66208 2.90205 Alpha virt. eigenvalues -- 3.68977 3.69447 3.69989 3.70692 3.78512 Alpha virt. eigenvalues -- 3.88464 3.92360 4.06551 4.36003 4.79461 Alpha virt. eigenvalues -- 6.17086 6.17485 6.20811 6.24589 6.28008 Alpha virt. eigenvalues -- 6.65049 23.36048 66.64193 66.65469 Condensed to atoms (all electrons): 1 2 3 1 C 5.981730 0.002974 0.002974 2 F 0.002974 8.994016 0.009171 3 F 0.002974 0.009171 8.994016 Mulliken atomic charges: 1 1 C 0.012322 2 F -0.006161 3 F -0.006161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012322 2 F -0.006161 3 F -0.006161 Sum of Mulliken charges= 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 spin densities= 0.00000 Electronic spatial extent (au): = 131.7562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7629 Tot= 0.7629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7216 YY= -16.7845 ZZ= -17.6856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6756 YY= -0.3872 ZZ= -1.2884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.7334 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1698 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.2116 YYYY= -92.0511 ZZZZ= -31.5185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.3247 XXZZ= -6.8544 YYZZ= -19.7617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.066541279241D+01 E-N=-6.860054773712D+02 KE= 2.369754880407D+02 Symmetry A1 KE= 1.297567212543D+02 Symmetry A2 KE= 6.615027459316D+00 Symmetry B1 KE= 5.439010122302D+00 Symmetry B2 KE= 9.516472920474D+01 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 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005665682 -0.039548109 0.000000000 2 9 -0.049719693 0.027302757 0.000000000 3 9 0.055385375 0.012245352 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.055385375 RMS 0.029872190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111852297 RMS 0.070949004 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 Eigenvalues --- 0.25000 0.55021 0.55021 RFO step: Lambda=-4.65316852D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.16584335 RMS(Int)= 0.05278911 Iteration 2 RMS(Cart)= 0.07390797 RMS(Int)= 0.00208421 Iteration 3 RMS(Cart)= 0.00165314 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 -0.03599 0.00000 -0.04678 -0.04678 2.50435 R2 2.55113 -0.03599 0.00000 -0.04678 -0.04678 2.50435 A1 2.09440 -0.11185 0.00000 -0.29261 -0.29261 1.80178 Item Value Threshold Converged? Maximum Force 0.111852 0.000450 NO RMS Force 0.070949 0.000300 NO Maximum Displacement 0.256955 0.001800 NO RMS Displacement 0.240355 0.001200 NO Predicted change in Energy=-2.418975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226243 2.532140 0.000000 2 9 0 0.918782 3.199364 0.000000 3 9 0 -1.137884 3.494003 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.325243 0.000000 3 F 1.325243 2.077664 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 0.617144 2 9 0 0.000000 1.038832 -0.205715 3 9 0 0.000000 -1.038832 -0.205715 --------------------------------------------------------------------- Rotational constants (GHZ): 81.8427276 12.3247865 10.7116999 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 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. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 63.7555726085 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 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. SCF Done: E(ROB+HF-LYP) = -237.773814920 A.U. after 10 cycles Convg = 0.9728D-09 -V/T = 2.0028 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933312 0.020475374 0.000000000 2 9 -0.009721543 -0.009055088 0.000000000 3 9 0.006788231 -0.011420286 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020475374 RMS 0.009314572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012958510 RMS 0.011396750 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.18D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.53671 R2 -0.01350 0.53671 A1 -0.00495 -0.00495 0.40890 Eigenvalues --- 0.40848 0.52364 0.55021 RFO step: Lambda=-7.37452963D-04. Quartic linear search produced a step of -0.01842. Iteration 1 RMS(Cart)= 0.01562781 RMS(Int)= 0.00010716 Iteration 2 RMS(Cart)= 0.00015125 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50435 -0.01296 0.00086 -0.02570 -0.02484 2.47951 R2 2.50435 -0.01296 0.00086 -0.02570 -0.02484 2.47951 A1 1.80178 0.00734 0.00539 0.00993 0.01532 1.81710 Item Value Threshold Converged? Maximum Force 0.012959 0.000450 NO RMS Force 0.011397 0.000300 NO Maximum Displacement 0.020030 0.001800 NO RMS Displacement 0.015640 0.001200 NO Predicted change in Energy=-3.815738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224725 2.542740 0.000000 2 9 0 0.913971 3.194645 0.000000 3 9 0 -1.134592 3.488123 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.312100 0.000000 3 F 1.312100 2.069478 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 0.605098 2 9 0 0.000000 1.034739 -0.201699 3 9 0 0.000000 -1.034739 -0.201699 --------------------------------------------------------------------- Rotational constants (GHZ): 85.1338067 12.4224852 10.8406484 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 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. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.2691507370 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 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. SCF Done: E(ROB+HF-LYP) = -237.774298603 A.U. after 8 cycles Convg = 0.2425D-08 -V/T = 2.0026 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823841 0.005750648 0.000000000 2 9 -0.002163449 -0.002624399 0.000000000 3 9 0.001339609 -0.003126249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005750648 RMS 0.002514063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003181440 RMS 0.003116392 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.27D+00 RLast= 3.83D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.48178 R2 -0.06844 0.48178 A1 0.03191 0.03191 0.38771 Eigenvalues --- 0.35361 0.44744 0.55021 RFO step: Lambda=-5.14700602D-06. Quartic linear search produced a step of 0.34913. Iteration 1 RMS(Cart)= 0.00631600 RMS(Int)= 0.00002507 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47951 -0.00318 -0.00867 0.00075 -0.00792 2.47159 R2 2.47951 -0.00318 -0.00867 0.00075 -0.00792 2.47159 A1 1.81710 0.00298 0.00535 0.00336 0.00870 1.82580 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.008822 0.001800 NO RMS Displacement 0.006308 0.001200 NO Predicted change in Energy=-4.013726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224056 2.547409 0.000000 2 9 0 0.913818 3.192284 0.000000 3 9 0 -1.135107 3.485814 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.307907 0.000000 3 F 1.307907 2.069844 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 0.599792 2 9 0 0.000000 1.034922 -0.199931 3 9 0 0.000000 -1.034922 -0.199931 --------------------------------------------------------------------- Rotational constants (GHZ): 86.6466764 12.4180904 10.8614424 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 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. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4051333975 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (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. SCF Done: E(ROB+HF-LYP) = -237.774336141 A.U. after 8 cycles Convg = 0.8304D-09 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014777 -0.000103144 0.000000000 2 9 -0.000250055 0.000088454 0.000000000 3 9 0.000264832 0.000014691 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264832 RMS 0.000129769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000494926 RMS 0.000319092 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.35D-01 RLast= 1.42D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.47215 R2 -0.07806 0.47215 A1 0.01324 0.01324 0.42361 Eigenvalues --- 0.38500 0.43269 0.55021 RFO step: Lambda=-6.75149669D-07. Quartic linear search produced a step of -0.01971. Iteration 1 RMS(Cart)= 0.00104892 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47159 -0.00017 0.00016 -0.00056 -0.00040 2.47118 R2 2.47159 -0.00017 0.00016 -0.00056 -0.00040 2.47118 A1 1.82580 -0.00049 -0.00017 -0.00097 -0.00114 1.82466 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-3.529760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224099 2.547105 0.000000 2 9 0 0.913220 3.192525 0.000000 3 9 0 -1.134466 3.485877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.307693 0.000000 3 F 1.307693 2.068592 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 0.600137 2 9 0 0.000000 1.034296 -0.200046 3 9 0 0.000000 -1.034296 -0.200046 --------------------------------------------------------------------- Rotational constants (GHZ): 86.5471688 12.4331251 10.8713738 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 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. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4248177605 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (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. SCF Done: E(ROB+HF-LYP) = -237.774336339 A.U. after 7 cycles Convg = 0.5945D-09 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001549 -0.000010813 0.000000000 2 9 0.000134687 -0.000013778 0.000000000 3 9 -0.000133138 0.000024591 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134687 RMS 0.000063927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193885 RMS 0.000143690 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 5.61D-01 RLast= 1.28D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.51047 R2 -0.03975 0.51047 A1 0.08224 0.08224 0.54512 Eigenvalues --- 0.38582 0.55021 0.63002 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.30518. Iteration 1 RMS(Cart)= 0.00031467 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47118 0.00011 0.00012 0.00006 0.00018 2.47136 R2 2.47118 0.00011 0.00012 0.00006 0.00018 2.47136 A1 1.82466 0.00019 0.00035 -0.00005 0.00030 1.82496 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-4.922631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3077 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3077 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 104.5454 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224099 2.547105 0.000000 2 9 0 0.913220 3.192525 0.000000 3 9 0 -1.134466 3.485877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.307693 0.000000 3 F 1.307693 2.068592 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 0.600137 2 9 0 0.000000 1.034296 -0.200046 3 9 0 0.000000 -1.034296 -0.200046 --------------------------------------------------------------------- Rotational constants (GHZ): 86.5471688 12.4331251 10.8713738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76970 -24.76969 -10.39164 -1.35610 -1.28006 Alpha occ. eigenvalues -- -0.72463 -0.62037 -0.57240 -0.56548 -0.49676 Alpha occ. eigenvalues -- -0.46981 -0.32428 Alpha virt. eigenvalues -- -0.10729 0.02155 0.04005 0.05609 0.05851 Alpha virt. eigenvalues -- 0.18505 0.19310 0.20389 0.22915 0.23410 Alpha virt. eigenvalues -- 0.24265 0.24516 0.30076 0.31241 0.38358 Alpha virt. eigenvalues -- 0.50492 0.51170 0.61619 0.77041 1.10438 Alpha virt. eigenvalues -- 1.17782 1.19661 1.19857 1.23821 1.37710 Alpha virt. eigenvalues -- 1.38480 1.39425 1.44406 1.62664 1.74062 Alpha virt. eigenvalues -- 1.81086 1.92072 2.55417 2.73542 2.92609 Alpha virt. eigenvalues -- 3.68846 3.69730 3.70657 3.71387 3.75656 Alpha virt. eigenvalues -- 3.91648 3.98038 4.16628 4.39701 4.83732 Alpha virt. eigenvalues -- 6.18683 6.18943 6.19420 6.27032 6.34383 Alpha virt. eigenvalues -- 6.67458 23.43681 66.65057 66.66705 Condensed to atoms (all electrons): 1 2 3 1 C 5.920879 0.042481 0.042481 2 F 0.042481 8.960672 -0.006072 3 F 0.042481 -0.006072 8.960672 Mulliken atomic charges: 1 1 C -0.005840 2 F 0.002920 3 F 0.002920 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005840 2 F 0.002920 3 F 0.002920 Sum of Mulliken charges= 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 spin densities= 0.00000 Electronic spatial extent (au): = 115.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5139 Tot= 0.5139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4087 ZZ= -17.5544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2379 ZZ= -1.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.7861 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7106 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.7509 ZZZZ= -36.3413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2722 XXZZ= -7.3971 YYZZ= -17.1715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.442481776050D+01 E-N=-6.936727636009D+02 KE= 2.371763335951D+02 Symmetry A1 KE= 1.295132964505D+02 Symmetry A2 KE= 6.705863397592D+00 Symmetry B1 KE= 5.333327677211D+00 Symmetry B2 KE= 9.562384606976D+01 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-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1F2|PCUSER|13-Mar-2011|0||# o pt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0,1|C ,-0.2240991386,2.5471053867,0.|F,0.9132199047,3.1925247333,0.|F,-1.134 4661567,3.4858772608,0.||Version=IA32W-G03RevE.01|State=1-A1|HF=-237.7 743363|RMSD=5.945e-010|RMSF=6.393e-005|Thermal=0.|Dipole=0.0286749,0.2 001592,0.|PG=C02V [C2(C1),SGV(F2)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:44:55 2011.