PM6 single point calculation of Fe(Cp)2
 &qmmm
    qm_theory    = 'PM6',
    qmcharge     = 0,
    ! SCF settings
    scfconv      = 1.0d-08, ! kcal/mol
!    errconv      = 1.d-06,  ! au
    tight_p_conv = 1,
    diag_routine = 1,
    itrmax       = 1000,
    ! Geometry optimization settings
    maxcyc       = 0,
    grms_tol     = 0.02,   ! kcal/(mol*A)
    ! Output
    ntpr         = 1,
    verbosity    = 0,
 /
26   Fe         0.000000    0.000000    1.000000
 6   C         1.674480    0.000000   -0.229260
 6   C         1.674480    1.169096    0.620138
 6   C         1.674480    0.722541    1.994492
 6   C         1.674480   -0.722541    1.994492
 6   C         1.674480   -1.169096    0.620138
 6   C        -1.674480    0.000000   -0.229260
 6   C        -1.674480   -1.169096    0.620138
 6   C        -1.674480   -0.722541    1.994492
 6   C        -1.674480    0.722541    1.994492
 6   C        -1.674480    1.169096    0.620138
 1   H         1.647991    0.000000   -1.320038
 1   H         1.647991    2.206488    0.283069
 1   H         1.647991    1.363684    2.876951
 1   H         1.647991   -1.363684    2.876951
 1   H         1.647991   -2.206488    0.283069
 1   H        -1.647991    0.000000   -1.320038
 1   H        -1.647991   -2.206488    0.283069
 1   H        -1.647991   -1.363684    2.876951
 1   H        -1.647991    1.363684    2.876951
 1   H        -1.647991    2.206488    0.283069
