 Etot  =     -675.742283
 Ekin  =      674.657334
 Ecoul =      285.206130
 Eenuc =    -1601.463209
 Exc   =      -34.142538
 1s       -143.935181
 2s        -15.046905
 2p        -12.285376
 3s         -1.706331
 3p         -1.030572
 4s         -0.141411
