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    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      -282.0708   0.01599   0.12136
     2      -284.4590   0.31826   0.09351
     3      -282.1033   0.04764   0.07391
     4      -282.0578   0.11829   0.05532
     5      -282.9258   0.00891   0.03055
     6      -282.9293   0.00940   0.02133
     7      -283.3092   0.00280   0.02823
     8      -283.1117   0.00519   0.01697
     9      -283.3544   0.00082   0.00635
    10      -283.3719   0.00062   0.02059
    11      -283.4013   0.00065   0.01382
    12      -283.4083   0.00039   0.00190
    13      -283.4085   0.00010   0.00016

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is    0.006 degrees
  Dihedral angle   6  1  4  5 is   89.730 degrees

M0001                                                                          


  Heat of Formation:     -283.409 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -12.814
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.66


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.69

molecule Profile.18 terminated normally



End-   molecule "Profile.18" Fri Mar 20 12:53:56 2009