5 ! Nsort 2 1 1 4 2 ! Mult(Nsort) 3 ! lmax complex ! choice of angular harmonics 0 0 0 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) cubic ! choice of angular harmonics 0 0 2 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) 0 ! SO flag complex ! choice of angular harmonics 0 0 0 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) complex ! choice of angular harmonics 0 0 0 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) complex 0 0 0 0 0 0 0 0 -0.088 0.43 ! 0.40 gives warnings, 0.043 gives occ 1.996 0.04301