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:         4.62


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      -293.8858   0.00904   0.11266
     2      -295.3595   0.30931   0.07989
     3      -293.8126   0.01716   0.04580
     4      -293.9114   0.04055   0.07714
     5      -291.6731   0.03318   0.08697
     6      -294.0516   0.01737   0.01588
     7      -294.1617   0.00681   0.00298
     8      -294.1820   0.00040   0.00240
     9      -294.1863   0.00028   0.00508
    10      -294.1898   0.00025   0.00985
    11      -294.1922   0.00030   0.00189

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

    12      -294.1917   0.00011   0.00050

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is  179.972 degrees
  Dihedral angle   6  1  4  5 is   89.782 degrees

M0001                                                                          


  Heat of Formation:     -294.192 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -16.459
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.75


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

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

molecule Profile.20 terminated normally



End-   molecule "Profile.20" Fri Mar 20 12:54:25 2009