 Etot  =     -288.222945
 Ekin  =      287.518355
 Ecoul =      131.881748
 Eenuc =     -688.036467
 Exc   =      -19.586581
 1sD       -65.177684
 1su       -65.171496
 2sD        -5.069762
 2su        -5.062356
 2pD        -3.510510
 2pu        -3.501187
 3sD        -0.416774
 3su        -0.361598
 3pD        -0.170217
 3pu        -0.120916
