1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956268 Ry :2S 001: 2S -59.371636609 Ry :2PP001: 2P* -51.073597527 Ry :2P 001: 2P -50.156196035 Ry :3S 001: 3S -6.039801076 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.963 0.000 0.000 550.963 :1S 002: 1S -860.281506806 Ry :2S 002: 2S -108.413564728 Ry :2PP002: 2P* -96.770161418 Ry :2P 002: 2P -94.082871250 Ry :3S 002: 3S -13.170331414 Ry :3PP002: 3P* -9.259280007 Ry :3P 002: 3P -8.890225006 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry