 Etot  =     -761.830251
 Ekin  =      766.171674
 Ecoul =      319.643878
 Eenuc =    -1811.065621
 Exc   =      -36.580182
 1s       -160.804757
 2s        -17.355047
 2p        -14.249684
 3s         -2.008193
 3p         -1.233386
 3d         -0.126547
 4s         -0.157550
