 Etot  =      -14.447209
 Ekin  =       14.309424
 Ecoul =        7.115257
 Eenuc =      -33.357034
 Exc   =       -2.514856
 1sD        -3.856411
 1su        -3.856411
 2sD        -0.205744
 2su        -0.205744
