 Etot  =      -98.450427
 Ekin  =       98.069428
 Ecoul =       43.820726
 Eenuc =     -231.147271
 Exc   =       -9.193310
 1sD       -24.967955
 1su       -24.898525
 2sD        -1.782734
 2su        -1.644718
 2pD        -1.103542
 2pu        -0.962580
