COMMENT ****** POTENTIAL NTIP 4 COMMENT ****** GENERAL CENTRE EDIFF 1.D-3 SLOPPYCONV 1.D-3 TIGHTCONV 1.D-3 MAXIT 1.D4 1.D4 FIXBOTH RANSEED 100 COMMENT ****** SIZE RADIUS 1.D1 MAXBFGS 2.D-1 MAXERISE 1.D-4 TARGET -872.9887D0 SAVE 1 COMMENT ****** RUN STEPS 4.D7 STEP 0.D0 0.D0 1.41D0 TEMPERATURE 2.20D0