TITLE Al-F- -> get b(r) ANGSTROM VARIABLES R 1.654369 END PWFTOL 0.0000000001 ATOMS Al 13 0.0 0.0 0.0 1 S 6 1 54866.4890000 0.0008390000 2 8211.7665000 0.0065270000 3 1866.1761000 0.0336660000 4 531.1293400 0.1329020000 5 175.1179700 0.4012660000 6 64.0055000 0.5313380000 2 S 3 1 64.0055000 0.2023050000 2 25.2925070 0.6247900000 3 10.5349100 0.2274390000 3 S 1 1 3.2067110 1.0000000000 4 S 1 1 1.1525550 1.0000000000 5 S 1 1 0.1766780 1.0000000000 6 S 1 1 0.0652370 1.0000000000 7 P 4 1 259.2836200 0.0094480000 2 61.0768700 0.0709740000 3 19.3032370 0.2956360000 4 7.0108820 0.7282190000 8 P 2 1 2.6738650 0.6444670000 2 1.0365960 0.4174130000 9 P 1 1 0.3168190 1.0000000000 10 P 1 1 0.1142570 1.0000000000 11 P 1 1 0.0413970 1.0000000000 12 L 1 1 0.0318000 1.0000000000 1.0000000000 13 D 1 1 0.6500000 1.0000000000 14 D 1 1 0.1625000 1.0000000000 15 F 1 1 0.25000000 1.0000000000 END F 9 0.0 0.0 R 1 S 6 1 11427.10000000 0.0018009300 2 1722.35000000 0.0137419000 3 395.74600000 0.0681334000 4 115.13900000 0.2333250000 5 33.60260000 0.5890860000 6 4.91901000 0.2995050000 2 L 3 1 55.44410000 0.1145360000 0.035460900 2 12.63230000 0.9205120000 0.237451000 3 3.71756000 -0.0033780400 0.820458000 3 L 1 1 1.16545000 1.0000000000 1.000000000 4 L 1 1 0.32189200 1.0000000000 1.000000000 5 L 1 1 0.10760000 1.0000000000 1.000000000 6 D 1 1 3.50000000 1.0000000000 7 D 1 1 0.87500000 1.0000000000 8 F 1 1 1.85000000 1.0000000000 END END CONVERGE 7 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF functional END OPTIMISE GRADTOL 6 START FORCE NPOINTS 2 START FINISH