debug nocistrans 140 checkchirality updates 1000 permdist PATH 200 0.00001 NOFRQS edifftol 1.0D-4 maxerise 1.0D-4 1.0D0 geomdifftol 0.2 bfgsmin 1.0D-6 bfgssteps 100000 BFGSTS 2000 5 50 0.0005 BFGSTSPC 0.001 nohess maxbfgs 0.1 maxstep 0.1 trad 0.2 maxmax 0.3 PUSHOPT 2.0 0.001 100 steps 100000 AMBER9 start