MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin 130 Frequency Calculation Adjusted 3 (out of 36) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : .02 Mechanics Wall Time: 4.67 MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 130 M0001 Run type: Geometry optimization (Analytical Gradient) Model: RHF/AM1 Number of shells: 16 12 S shells 4 P shells Number of basis functions: 24 Number of electrons: 26 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Point Group = C1 Order = 1 Nsymop = 1 This system has 30 degrees of freedom ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Dihedral 9 6 1 4 set to -90.00 * * currently -90.00 * * Dihedral 6 1 4 5 set to -90.00 * * currently -90.00 * * * ********************************************************** Initial Hessian option Hessian from MMFF94 calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -289.1762 0.00971 0.03474 2 -289.7746 0.00502 0.00900 3 -289.8723 0.00145 0.01212 4 -289.9064 0.00093 0.02439 5 -289.9419 0.00093 0.01953 6 -289.9609 0.00049 0.00506 7 -289.9642 0.00018 0.00164 Energy difference below 0.50D-03 ** HALTING OPTIMIZATION ** 8 -289.9644 0.00007 0.00094 ** Final Values for requested Constraints ** Dihedral angle 9 6 1 4 is -90.000 degrees Dihedral angle 6 1 4 5 is -90.000 degrees M0001 Heat of Formation: -289.964 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/A -14.950 Memory Used: 464.63 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .05 Semi-Empirical Program Wall Time: 4.58 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .11 Properties Wall Time: 4.74 molecule Profile.9 terminated normally End- molecule "Profile.9" Fri Mar 20 12:51:49 2009