&GLOBAL PRINT_LEVEL LOW PROJECT ch3cl RUN_TYPE GEO_OPT # Geometry optimization calculation &END GLOBAL &MOTION &GEO_OPT # Parameters for GEO_OPT convergence MAX_FORCE 1.0E-4 MAX_ITER 2000 OPTIMIZER BFGS &BFGS TRUST_RADIUS [bohr] 0.1 &END &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep # Quickstep - Electronic structure methods &DFT CHARGE -1 # There is a negatively charged anion &QS METHOD PM6 # Parametrization Method 6 &SE &END SE &END QS &SCF # Convergence parameters for force evaluation SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 50 &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 500 &END &END SCF &POISSON # POISSON solver for non-periodic calculation PERIODIC NONE PSOLVER WAVELET &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD C -4.03963494 0.97427857 -0.29785096 H -3.97152206 2.11080568 -0.35500445 H -3.95108814 0.19729141 0.53163699 H -3.95810737 0.47922964 -1.32151084 Cl -5.77885435 1.07089312 -0.04609427 Cl -1.77974793 0.99422072 -0.29785096 &END COORD &END SUBSYS &END FORCE_EVAL