 Etot  =      -98.443294
 Ekin  =       98.180205
 Ecoul =       43.773036
 Eenuc =     -231.308592
 Exc   =       -9.087942
 1sP       -24.953793
 2sP        -1.729203
 2pM        -1.047862
 2pP        -1.045111
