 Etot  =     -600.046323
 Ekin  =      602.536600
 Ecoul =      253.927277
 Eenuc =    -1425.208322
 Exc   =      -31.301877
 1s       -129.023072
 2s        -13.156324
 2p        -10.513318
 3s         -1.518596
 3p         -0.917842
