#
# Input for DMol3, v1.0 generated by Cerius2
#
# Title:  DMol3 calculation from Cerius2


# -----  Type of Calculation:

#Calculate               optimize
Calculate               energy
#Calculate               optimize_frequency
#Calculate               ts_search
#Calculate               frequency
#Calculate               gradient
#Calculate               Molecular_Dynamics
#Calculate               Simulated_Annealing


Functional              gga
#Functional              pwc
#Functional              ks
#Functional              jmw
#Functional              vwn
#Functional              vwn-bp
#Functional              bp
#Functional              blyp
#Functional_Post_LDA     off
#Functional_Post_LDA     BLYP


Pseudopotential         none
#Pseudopotential         ecp
#Pseudopotential         vpsr

#Harris                  on 

#MD_Atom_Mass             Physical_Mass
#MD_Time_Step             0.463
#MD_Velocity              Random   0 

#MD_Fixed_Coordinate      2
#1  XYZ
#2  X

#MD_SimAnn_Panel          5
#1  200  MD_NVT   300     2.0
#2  100  MD_NVE   Continue  
#3  100  Melt     300     1000
#4  100  Quench   Continue
#5  100  damp     100     0.2   Continue


# Environment Keywords
#Cosmo                    on 
#Cosmo_Dielectric         78.4


#Atom_Calculation        inatom

#Basis                   min
#Basis                   dn
#Basis                   dnd
Basis                   dnp
#Basis                   extended
#Basis                   all
#Basis                   user
#  1  7 0 0 0 0 2 2 2
#  6 11 0 0 0 0 0 0 0 2 2 2 2 
#  7 11 0 0 0 0 0 0 0 2 2 2 2 
#  8 11 0 0 0 0 0 0 0 2 2 2 2 
# 44 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

Spin_Polarization       restricted
#Spin_Polarization       unrestricted

#      Number of unpaired electrons:
Spin                     0 

Atom_Rcut                4.0 

#Integration_Grid        fine
#Integration_Grid        xfine
Integration_Grid        medium
#Integration_Grid        coarse
#Integration_Grid        xcoarse

#Aux_Partition           1

#Aux_Density             monopole
#Aux_Density             dipole
#Aux_Density             quadrupole
#Aux_Density             octupole
#Aux_Density             hexadecapole
#Aux_Density             user
#    44       5
#     6       4
#     7       4
#     8       4
#     1       3


Max_Memory              256
Max_Loop                128
#Memory_Check            off

Charge                  0.000

#Symmetry                c2
#Symmetry                auto  
Symmetry                off  


# -----   Properties Keywords

#Bond_Order              on

#Mulliken_Analysis       charge
#Mulliken_Analysis       population
#Mulliken_Analysis       full

#Hirshfeld_Analysis      charge
#Hirshfeld_Analysis      dipole
#Hirshfeld_Analysis      quadrupole

#Partial_Dos             on

#Electrostatic_Moments   on
Electrostatic_Moments   off

#Nuclear_EFG             on
Nuclear_EFG             off

Optical_Absorption      off
#Optical_Absorption      on
#       Possible units:  Ry au eV cm-1 nm
#Lower_Energy_Limit      1.000E+04 cm-1
#Upper_Energy_Limit      2.500E+06 cm-1

#Electric_Field          0.0  0.0001  0.0

#Plot                    homo lumo deformation density potential
#Plot                    alphadensity betadensity spindensity difference 
#Plot                    orbital 126 128 130
#Plot                    fermi 2

#Grid                    box  3  -60  -60  -60  3.0

Kpoints                  off

# -----  Vibrational calculation options:

#Vibration_steps         2  0.01
Vibration_steps         1  0.01

Vibration_Project       on
Vibration_restart       off


#  -----   SCF keywords:

SCF_Density_Convergence 1.0e-06
SCF_Spin_Mixing         0.5
SCF_Charge_Mixing       0.20     10
#SCF_DIIS                6        kresse
SCF_DIIS                10       pulay
SCF_Iterations          150
SCF_Number_Bad_Steps    13
#SCF_Direct              off
SCF_Direct              on 
#SCF_Restart             off
SCF_Restart             on

#  Problems with SCF try "Thermal"
#          Level_Shift good when HOMO LUMO interchange on SCF
#          Level_Track Max proj on occupied subspace
#          Fixed  Read from file (I5,2E22.14)
Occupation              Fermi
#Occupation              Thermal   0.02
#Occupation              Smear     0.01
#Occupation              Level_Shift  0.25
#Occupation              Level_Track
#Occupation              Fixed 


# -----  Optimization keywords:

OPT_Energy_Convergence       1.0e-05    
OPT_Gradient_Convergence     0.000100000
#OPT_Displacement_Convergence 0.00300000
OPT_Displacement_Convergence 0.003000000
OPT_Iterations               200 

OPT_Coordinate_System        cartesian
#OPT_Coordinate_System        internal_only
#OPT_Coordinate_System        auto

#OPT_Hessian_Update           BFGS
#OPT_Hessian_Update           BFGS_safe
#OPT_Hessian_Update           powell

#OPT_Gdiis                    off
OPT_Gdiis                    on

OPT_Max_Displacement         0.25000000
OPT_Steep_Tol                0.30000000
OPT_Hessian_Project          on
#OPT_Hessian_Project          trans
#opt_ts_mode                     5

#OPT_Restart                  file
#ho2.hessian

#  -----  Optimization Constraints:

#Opt_Constraint_Method  off
#Opt_Constraint_Method  Lagrange_Penalty
#Opt_Constraint_Method  Penalty_Lagrange
#Opt_Constraint_Method  Penalty
#Opt_Constraint_Method  Lagrange

#  (4i4,f20.10)
#Opt_Constraint
#   48   49           4.00

#  (i4,2x,a3)
#Opt_Fixed
#    1  XYZ
#    2  XYZ
#    3  XYZ
#    4  XYZ

# -----  Print options:

#Print                   SCF  Brief
Print                   SCF  Normal
#Print                   SCF  Extensive
Print                   OPT  Normal
#Print                   OPT  Brief
#Print                   OPT  Extensive
Print                   Eigval_Last_It
#Print                   Eigval_Each_It
#Print                   Eigenvectors
#Print                   Vib_hess
#Print                   Debug