1.ATOM Fe 4 CORE STATES :1S 001: 1S -512.947610361 Ry :2S 001: 2S -59.078037805 Ry :2PP001: 2P* -50.815433561 Ry :2P 001: 2P -49.898104101 Ry 2.ATOM Sb 10 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 657.302 1.909 657.300 0.000 :1S 002: 1S -2224.467172345 Ry :2S 002: 2S -337.611708099 Ry :2PP002: 2P* -315.846863456 Ry :2P 002: 2P -297.339960558 Ry :3S 002: 3S -65.411037011 Ry :3PP002: 3P* -56.509780748 Ry :3P 002: 3P -53.095103620 Ry :3DD002: 3D* -37.357437994 Ry :3D 002: 3D -36.647537049 Ry :4S 002: 4S -9.964315129 Ry