debug
comment bfgsts 50 3 25 0.0001
comment bfgsts 500 10 100 0.0005
bfgsts 45 14 16 0.68 100
bfgssteps 100
comment convergence tolerance is norm(gradient)=1e-3, or that RMS(gradient)=1e-3 / sqrt(3*natoms) = 9.36585D-05
bfgsconv 9.36585D-05
comment bfgsmin 9.36d-05
nohess
comment maxmax 0.05