1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492495220 Ry :2S 001: 2S -59.416063371 Ry :2PP001: 2P* -51.118340863 Ry :2P 001: 2P -50.200912479 Ry :3S 001: 3S -6.085381700 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.126 0.000 0.000 426.126 :1S 002: 1S -860.325475528 Ry :2S 002: 2S -108.457600407 Ry :2PP002: 2P* -96.814190854 Ry :2P 002: 2P -94.126901381 Ry :3S 002: 3S -13.214193971 Ry :3PP002: 3P* -9.303134745 Ry :3P 002: 3P -8.934074022 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.697 0.000 0.000 58.697 :1S 003: 1S -75.265967048 Ry