# Task parameters
Calculate                     optimize
Opt_energy_convergence        2.0000e-005
Opt_gradient_convergence      4.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
Opt_iterations                500
Opt_max_displacement          0.3000 A
Initial_hessian               improved

# Cartesian constraints
Opt_fixed
5   XYZ
6   XYZ
7   XYZ
8   XYZ
9   XYZ
10   XYZ
11   XYZ
12   XYZ
13   XYZ
14   XYZ
15   XYZ
16   XYZ
17   XYZ
18   XYZ
19   XYZ
20   XYZ
21   XYZ
22   XYZ
23   XYZ
24   XYZ
25   XYZ
26   XYZ
27   XYZ
28   XYZ
29   XYZ
30   XYZ
31   XYZ
32   XYZ
33   XYZ
34   XYZ

Symmetry                      off
Max_memory                    2048
File_usage                    smart
Scf_density_convergence       1.000000e-005
Scf_charge_mixing             2.000000e-001
Scf_diis                      6 pulay
Scf_iterations                500

# Electronic parameters
Spin_polarization             restricted
Charge                        0
Basis                         dnd
Pseudopotential               dspp
Functional                    pbe
Aux_density                   hexadecapole
Integration_grid              medium
Occupation                    thermal 0.0050
Cutoff_Global                 5.1000 angstrom
Cosmo                         ibs
COSMO_Dielectric              78.5400     Water

# Calculated properties
Mulliken_analysis             charge
Hirshfeld_analysis            charge
Bond_orders                   on
Frequency_analysis            on