1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418734027 Ry :2S 001: 2S -59.343331735 Ry :2PP001: 2P* -51.045427689 Ry :2P 001: 2P -50.128016186 Ry :3S 001: 3S -6.015391175 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.451 0.000 0.000 -851.451 :1S 002: 1S -2322.268346273 Ry :2S 002: 2S -355.324594919 Ry :2PP002: 2P* -332.849741037 Ry :2P 002: 2P -312.674801328 Ry :3S 002: 3S -70.068846838 Ry :3PP002: 3P* -60.830987797 Ry :3P 002: 3P -57.070679679 Ry :3DD002: 3D* -40.782546941 Ry :3D 002: 3D -39.996264458 Ry :4S 002: 4S -11.268247980 Ry :4PP002: 4P* -8.094485289 Ry :4P 002: 4P -7.381046911 Ry