&pes pesname='DMBE HHH PES ' / &time tmax=6000.d0, tstep=200, tdelay=500.d0 !tmax=8000.d0, tstep=800, tdelay=500.d0 / &asymp_rho rho_infty_user=9.5d0 / &ek_dim edim=101, emin=1.1024792660375d-2, emax=4.77741015279991d-2 / &pot_cut vcut=0.19d0 / &surface_grid sdim=801, td_dim=851 / &qnumbers jtotal=0, capm=0, nvib_in=0, j_in=0, l_in=0, jmax=1, parity=0, use_pvs=.false. ! jmax=25 / &aphgauss sigma=0.30d0, k0=8.5d0, s0=9.0d0 / &nip_input nip_rho_user=10.75d0, order=3, ufac=0.75d0 / &outputopt test_print=.false. / &symmetry !determine whether we use full symmetry or, if not, which autosym = .false. , forcegroup = 'C6v' /