Sophie

Sophie

distrib > Mandriva > 2009.0 > i586 > by-pkgid > ed4bb7ff24695ab9f7f2ec9d3f8b86e5 > files > 21

mopac7-1.13-1mdv2009.0.i586.rpm

     debug NSPA=60 GRADIENTS 1SCF  EPS=78.4 AM1 CHARGE=1
 Ammonia (solution phase geometry)
 Heat of Formation should be 59.766 kcal/mol and the gradient should be small.
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2668
  N    1.01578458  1    0.0000000  0    0.0000000  0    1    0    0     -0.0683
  H    1.01578458  1  109.4712210  1    0.0000000  0    2    1    0      0.2672
  H    1.01578458  1  109.4712210  1 -120.0000000  1    2    1    3      0.2676
  H    1.01578458  1  109.4712210  1  120.0000000  1    2    1    3      0.2668