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! EXAM 38.
! Analytic gradients for Model Core Potentials (MCP),
! with a DZP quality basis, for BiCl3. Model Core
! Potentials account for scalar relativity effects,
! and preserve all valence orbital radial nodes.
!
! The latter point stands in contrast to the
! Effective Core Potential (ECP) pseudopotentials.
!
! FINAL RHF E= -116.3966190315, RMS grad= 0.0053955
! FINAL RHF E= -116.3972798614, RMS grad= 0.0036800
! FINAL RHF E= -116.3976422730, RMS grad= 0.0014247
! FINAL RHF E= -116.3976891702, RMS grad= 0.0001137
! FINAL RHF E= -116.3976900826, RMS grad= 0.0000485
! FINAL RHF E= -116.3976902409, RMS grad= 0.0000001
!
$contrl scftyp=rhf runtyp=optimize pp=mcp ispher=1
coord=zmt nzvar=6 $end
$system timlim=5 mwords=2 $end
$basis gbasis=mcp-dzp $end
$statpt opttol=1.0d-5 $end
$data
BiCl3
Cnv 3

Bi
Cl 1 rBiCl
Cl 1 rBiCl 2 aClBiCl
Cl 1 rBiCl 2 aClBiCl 3 aClBiCl +1

rBiCl=2.48
aClBiCl=99.0
$end