H2O _2                                                                          
 1.0000000
   8.0000000   0.0000000   0.0000000
   0.0000000   8.0000000   0.0000000
   0.0000000   0.0000000   8.0000000
    1    2
cart
   0.0000000   0.0000000   0.0000000
   0.5960812  -0.7677068   0.0000000
   0.5960812   0.7677068   0.0000000
