 Etot  =     -339.585047
 Ekin  =      338.835505
 Ecoul =      147.574740
 Eenuc =     -804.489493
 Exc   =      -21.505799
 1s        -76.460671
 2s         -6.719843
 2p         -4.967971
 3s         -0.854072
 3p         -0.526030
