[General] DOSMESH = -3.0 5.0 4001 [Group 1] SHELLS = 1 NORMALIZE = True EWINDOW = -1.45 1.8 [Shell 1] LSHELL = 2 IONS = 2 TRANSFORM = 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0