1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334198912 Ry :2S 001: 2S -59.249738281 Ry :2PP001: 2P* -50.952956131 Ry :2P 001: 2P -50.035445396 Ry :3S 001: 3S -5.921078439 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 686.233 0.000 0.000 -686.233 :1S 002: 1S -2322.303715206 Ry :2S 002: 2S -355.358792575 Ry :2PP002: 2P* -332.884098593 Ry :2P 002: 2P -312.709107685 Ry :3S 002: 3S -70.102434197 Ry :3PP002: 3P* -60.864607442 Ry :3P 002: 3P -57.104265325 Ry :3DD002: 3D* -40.816164291 Ry :3D 002: 3D -40.029871874 Ry :4S 002: 4S -11.300512370 Ry :4PP002: 4P* -8.126628245 Ry :4P 002: 4P -7.413096509 Ry