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:         4.70


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     0.00      *
*                                currently     0.00      *
*  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
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1      -277.1275   0.01299   0.05040
     2      -278.5417   0.03579   0.07984
     3      -275.4363   0.14995   0.09389
     4      -276.4722   0.21139   0.07471
     5      -277.4636   0.13004   0.06413
     6      -277.1255   0.04353   0.07124
     7      -277.8772   0.02972   0.06689
     8      -278.5122   0.02065   0.02140
     9      -278.7550   0.00524   0.00564
    10      -278.7747   0.00086   0.00117

     Energy difference below 0.50D-03     ** HALTING OPTIMIZATION **

    11      -278.7760   0.00029   0.00124

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is   -0.008 degrees
  Dihedral angle   6  1  4  5 is -179.998 degrees

M0001                                                                          


  Heat of Formation:     -278.776 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -10.701
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .06
  Semi-Empirical Program Wall Time:         4.69


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.77

molecule Profile.3 terminated normally



End-   molecule "Profile.3" Fri Mar 20 12:50:23 2009