Sophie

Sophie

distrib > Mandriva > current > x86_64 > by-pkgid > d86d80307f32b73b54c3e35f6e0490d7 > files > 21

mopac7-1.15-1mdv2010.1.x86_64.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