# auto-generated file by utility bas_gms2psi of MOKIT
memory 4 GB

molecule mymol {
symmetry C1
no_reorient
0 1
O1      -0.23497692       0.90193619      -0.06868800
H1       1.26502308       0.90193619      -0.06868800
H2      -0.73568721       2.31589843      -0.06868800
}

basis mybas {
 assign O1 gen1
 assign H1 gen2
 assign H2 gen3
[gen1]
spherical
****
O 0
S   6  1.00
   2.703238260E+04   5.722733520E-04
   4.052387140E+03   4.435323350E-03
   9.223272270E+02   2.302010770E-02
   2.612407100E+02   9.282249070E-02
   8.535464140E+01   2.937850000E-01
   3.103503520E+01   6.740160450E-01
S   2  1.00
   1.226086070E+01   6.383993700E-01
   4.998707600E+00   3.953458710E-01
S   1  1.00
   1.170310820E+00   1.000000000E+00
S   1  1.00
   4.647474100E-01   1.000000000E+00
S   1  1.00
   1.850453640E-01   1.000000000E+00
P   4  1.00
   6.327495480E+01   1.201833220E-02
   1.462704940E+01   8.300542180E-02
   4.450122350E+00   3.199174390E-01
   1.527579960E+00   7.071554290E-01
P   1  1.00
   5.293511790E-01   1.000000000E+00
P   1  1.00
   1.747842130E-01   1.000000000E+00
D   1  1.00
   2.314000000E+00   1.000000000E+00
D   1  1.00
   6.450000000E-01   1.000000000E+00
F   1  1.00
   1.428000000E+00   1.000000000E+00
****
[gen2]
spherical
****
H 0
S   3  1.00
   3.406134100E+01   2.543930720E-02
   5.123574600E+00   1.900859490E-01
   1.164662600E+00   8.524411300E-01
S   1  1.00
   3.272304100E-01   1.000000000E+00
S   1  1.00
   1.030724100E-01   1.000000000E+00
P   1  1.00
   8.000000000E-01   1.000000000E+00
****
[gen3]
spherical
****
H 0
S   3  1.00
   3.406134100E+01   2.543930720E-02
   5.123574600E+00   1.900859490E-01
   1.164662600E+00   8.524411300E-01
S   1  1.00
   3.272304100E-01   1.000000000E+00
S   1  1.00
   1.030724100E-01   1.000000000E+00
P   1  1.00
   8.000000000E-01   1.000000000E+00
****
}

set {
 scf_type pk
 s_tolerance 1e-6
 e_convergence 1e5
 d_convergence 1e5
 reference rhf
}

scfenergy, scf_wfn = energy('scf', return_wfn=True)
# this scf makes every array allocated

scf_wfn.Ca().load('00-h2o_cc-pVDZ_1.5_uhf_uno_asrot2gvb4_s.A')
scf_wfn.to_file(scf_wfn.get_scratch_filename(180))

set {
 mcscf_type df
 df_basis_mcscf def2-universal-jkfit
 guess read
 e_convergence 1e-8
 d_convergence 1e-6
 ci_maxiter 200
 restricted_docc [3]
 active [4]
 canonicalize_inactive_favg true
 nat_orbs true
}

casscf_energy, cas_wfn = energy('casscf',ref_wfn=scf_wfn,return_wfn=True)
fchk(cas_wfn,'00-h2o_cc-pVDZ_1.5_uhf_gvb4_2CASSCF_NO.fch')