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      -286.9924   0.02920   0.05013
     2      -290.3980   0.05486   0.10857
     3      -285.3835   0.23395   0.10606
     4      -285.8753   0.14056   0.08296
     5      -290.1733   0.09091   0.04532
     6      -288.9326   0.03285   0.07763
     7      -289.4786   0.02973   0.05539
     8      -290.6238   0.02453   0.01483
     9      -290.8990   0.00377   0.00267
    10      -290.9151   0.00073   0.00151

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

    11      -290.9169   0.00036   0.00124

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is  179.991 degrees
  Dihedral angle   6  1  4  5 is  179.996 degrees

M0001                                                                          


  Heat of Formation:     -290.917 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -15.859
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.88


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.76

molecule Profile.21 terminated normally



End-   molecule "Profile.21" Fri Mar 20 12:54:39 2009