# file created with molSimplify
levelshiftvalb 0.25
levelshiftvala 0.25
run minimize
scf diis+a
maxit 500
coordinates initgeo.xyz
levelshift yes
gpus 1
spinmult 1
scrdir ./scr
basis lacvps_ecp
timings yes
charge 3
method b3lyp
new_minimizer yes
guess generate
### props ####
ml_prop yes
poptype mulliken
bond_order_list yes
end
