 Etot  =     -340.269641
 Ekin  =      340.723532
 Ecoul =      147.842694
 Eenuc =     -807.443732
 Exc   =      -21.392135
 1s        -76.574038
 2s         -6.746736
 2p         -4.965844
 3s         -0.856612
 3p         -0.525629
