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: 4.65 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 180.00 * * currently -180.00 * * Dihedral 6 1 4 5 set to 90.00 * * currently 90.00 * * * ********************************************************** Initial Hessian option Hessian from MMFF94 calculation used. Constrained optimization in Cartesian coordinates Using Quadratic Penalty Function algorithm Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -290.6455 0.02299 0.11353 2 -294.3945 0.24917 0.06615 3 -284.5932 0.14038 0.06284 4 -291.1557 0.10973 0.04934 5 -293.3062 0.01627 0.06654 6 -293.4447 0.03723 0.05577 7 -294.1743 0.00283 0.01398 8 -294.1169 0.00523 0.00822 9 -294.1885 0.00067 0.00125 Energy difference below 0.50D-03 ** HALTING OPTIMIZATION ** 10 -294.1905 0.00051 0.00091 ** Final Values for requested Constraints ** Dihedral angle 9 6 1 4 is 179.966 degrees Dihedral angle 6 1 4 5 is 89.777 degrees M0001 Heat of Formation: -294.191 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/A -16.452 Memory Used: 464.63 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .06 Semi-Empirical Program Wall Time: 4.71 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .11 Properties Wall Time: 4.69 molecule Profile.16 terminated normally End- molecule "Profile.16" Fri Mar 20 12:53:28 2009