methOH.txt

[project]
project_name = methanol+OH-16



[controls]
step_size = 0.1
step_count = 35
stop_distance_factor = 0.8
sphere_radius = 3
update_with_optimized_coordinates = True
dynamic_fragment_replacement = True
cutoff_energy_gap = 1000
optimize_the_final_particle = True


# Total_random or statistically_even or False
spherical_placement = statistically_even

# add COM constraints = True
ADD_COM_CONST = True


[gaussian]
number_of_cores = 6
memory = 4GB
method =#N opt(maxcycle=2000,AddGIC) wb97xd/6-31g scf(maxcyc=300,xqc)


[molecules]
charge = 0
multiplicity = 2
number_of_molecules = 2

0 = C                 -5.90452225   -0.72864321    0.00000000\
 H                 -5.54786783   -1.73745321    0.00000000\
 H                 -5.54784941   -0.22424502   -0.87365150\
 H                 -6.97452225   -0.72863002    0.00000000\
 O                 -5.42784733   -0.05454095    1.16759033\
 H                 -5.74618669    0.85114103    1.16713827

# add \ to the end of a line if the next line continues
1 = H                 -5.03586146   -1.67107170    5.94968651\
 O                 -4.07586146   -1.67107170    5.94968651



[Additional]