 Etot  =     -241.321156
 Ekin  =      240.670669
 Ecoul =      112.705697
 Eenuc =     -577.245289
 Exc   =      -17.452233
 1sD       -55.153974
 1su       -55.151977
 2sD        -3.933189
 2su        -3.930707
 2pD        -2.562711
 2pu        -2.559533
 3sD        -0.296278
 3su        -0.271934
 3pD        -0.111247
 3pu        -0.088843
