MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin       130


 Frequency Calculation

  Adjusted 2 (out of 36) low frequency modes

  Reason for exit: Successful completion 
  Mechanics CPU Time :          .02
  Mechanics Wall Time:         4.66


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
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1      -290.5854   0.00598   0.02289
     2      -290.8524   0.04979   0.05608
     3      -284.3749   0.06001   0.05499
     4      -290.4330   0.07437   0.06692
     5      -288.9381   0.02561   0.06097
     6      -290.4377   0.09102   0.03846
     7      -290.7599   0.00699   0.00876
     8      -290.8916   0.00273   0.00402
     9      -290.9159   0.00045   0.00158

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

    10      -290.9171   0.00029   0.00152

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is -179.997 degrees
  Dihedral angle   6  1  4  5 is -179.999 degrees

M0001                                                                          


  Heat of Formation:     -290.917 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 :          .06
  Semi-Empirical Program Wall Time:         4.68


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.72

molecule Profile.5 terminated normally



End-   molecule "Profile.5" Fri Mar 20 12:50:52 2009