MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin 130 Frequency Calculation Reason for exit: Successful completion Mechanics CPU Time : .02 Mechanics Wall Time: 4.61 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 -180.00 * * currently 180.00 * * * ********************************************************** Initial Hessian option Hessian from MMFF94 calculation used. Constrained optimization in Cartesian coordinates Using Quadratic Penalty Function algorithm Lambda correction applied Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -281.6275 0.04218 0.05801 2 -276.0692 0.06432 0.10667 3 -254.5538 0.18242 0.05025 4 -273.3731 0.12495 0.05914 5 -274.8693 0.10564 0.05584 6 -265.4232 0.09767 0.06519 7 -273.3756 0.10820 0.06981 8 -280.2526 0.10346 0.08896 9 -260.0574 0.12852 0.05648 10 -282.1199 0.07130 0.05690 11 -280.9445 0.07114 0.06285 12 -274.5032 0.11591 0.04642 13 -281.7657 0.12693 0.06619 14 -273.1721 0.10445 0.05496 15 -286.0385 0.07691 0.06243 16 -277.2936 0.11993 0.06274 17 -288.9122 0.03688 0.07712 18 -280.6015 0.07762 0.05008 19 -289.6483 0.01933 0.04659 20 -282.8184 0.06615 0.03198 21 -290.5427 0.01065 0.02559 22 -289.5193 0.01737 0.01908 23 -290.8495 0.00550 0.00805 24 -290.7021 0.01133 0.00574 25 -290.9075 0.00113 0.00132 26 -290.9107 0.00081 0.00203 27 -290.9156 0.00062 0.00319 28 -290.9188 0.00036 0.00029 ** Final Values for requested Constraints ** Dihedral angle 9 6 1 4 is -179.999 degrees Dihedral angle 6 1 4 5 is -179.998 degrees M0001 Heat of Formation: -290.919 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/A -15.862 Memory Used: 464.63 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .14 Semi-Empirical Program Wall Time: 4.77 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .11 Properties Wall Time: 4.73 molecule Profile.1 terminated normally End- molecule "Profile.1" Fri Mar 20 12:49:55 2009