#
#   Psi4 Calculation input file
#   
#
memory 2000 mb

molecule {
 no_com
 2 1
 Cr    -0.000     0.000    -0.000
 C      -0.002     0.003    -1.916
 C      -0.002     0.003     1.916
 C       1.748     0.784    -0.000
 C      -1.747    -0.790     0.000
 C      -0.787     1.748     0.000
 C       0.788    -1.746    -0.000
 O      -0.005     0.006    -3.066
 O      -0.005     0.006     3.066
 O       2.800     1.249    -0.000
 O      -2.794    -1.266     0.000
 O      -1.258     2.797     0.000
 O       1.263    -2.794    -0.000
symmetry c1
}
set {
 basis 6-31G*
 geom_maxiter 200
 reference RHF
 WRITER_FILE_LABEL Psi4
 NORMAL_MODES_WRITE true
}
E, wfn = optimize('B3LYP', return_wfn=True)
wfn.write_molden('Psi4.molden')
oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', 'MULTIPOLE(4)', 'MO_EXTENTS', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'NO_OCCUPATIONS')
print_variables()
scf_e, scf_wfn = frequencies('B3LYP', return_wfn=True, dertype=1)