debug
bfgssteps 1000
comment convergence tolerance is norm(gradient)=1e-3, or that RMS(gradient)=1e-3 / sqrt(3*natoms) = 9.36585D-05
comment bfgsconv 9.36585D-05
nohess
eigenonly 1D-13 0.99
maxbfgs 0.2 1.0
updates 4 100 
usediag 2
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