echo
title "h2o_opt modified to use Simint Integrals"
start h2o_opt_dat

geometry h2o_c1 units angstroms
  symmetry c1
  zmatrix
    O
    H 1 OH1
    H 1 OH2 2 HOH
  variables
    HOH 108.0
    OH1  1.2
  constants
    OH2  1.2
  end
end

geometry h2o_c2v units angstroms
  zmatrix
    O
    H 1 OH1
    H 1 OH2 2 HOH
  variables
    HOH 108.0
    OH1  1.2
  constants
    OH2  1.2
  end
end

geometry h2o_cs units angstroms
  zmatrix
    O
    H  1 OH1
    H1 1 OH2 2 HOH
  variables
    HOH 108.0
    OH1  1.2
  constants
    OH2  1.2
  end
end

geometry h2o_cart units angstrom
    O      0.00000000     0.00000000    -0.14106846
    H     -0.97082039     0.00000000     0.56427384
    H      0.97082039     0.00000000     0.56427384
end

geometry h2o_cart adjust
  zcoord
    bond 1 3 1.2  r constant
  end
end


basis
  * library 6-31G*
end
set int:cando_txs f
set int:cando_nw f

driver
  clear
end

set geometry h2o_c1
task scf optimize

driver
  clear
end

set geometry h2o_c2v
task scf optimize

driver
  clear
end

set geometry h2o_cs
task scf optimize

driver
  clear
end

set geometry h2o_cart
task scf optimize
