Symmetry rotation with T_d symmetry for geometry and C_2v for orbitals

$ADFBIN/quild << eor
Title JCTC systems

Occupations smearq=0.0 &
        A1          10.0     //      9.0
        A2           3.0     //      2.0
        B1           6.0     //      5.0
        B2           6.0     //      5.0
End

Symmetry C(2v)

QUILD
 Symgeo T(d)
 Symrot
   -0.7071067811865475 -0.7071067811865475 0.0
   -0.7071067811865475  0.7071067811865475 0.0
    0.0 0.0 1.0
 Subend
End

Atoms
 Fe               0.000000000    0.000000000    0.000000000
 Cl              -1.326583289    1.326583289    1.326583289
 Cl              -1.326583289   -1.326583289   -1.326583289
 Cl               1.326583289    1.326583289   -1.326583289
 Cl               1.326583289   -1.326583289    1.326583289
End

Geometry
End

Charge -2 4
Unrestricted

XC
 LDA VWN
 GGA OPBE
END

BASIS
 type TZ2P
 core SMALL
END

SCF
 converge 1.0e-6 1.0e-6
 iterations 99
 diis ok=0.01 
END

INTEGRATION 6.0 6.0

EPRINT
 SFO noeig noovl
END

endinput
eor