 Etot  =    -1791.749887
 Ekin  =     1816.442682
 Ecoul =      778.037755
 Eenuc =    -4319.083631
 Exc   =      -67.146693
 1s       -348.334782
 2s        -42.393385
 2p        -36.828060
 3s         -4.714959
 3p         -3.055978
 3d         -0.384209
 4s         -0.228145
