sample.dat

memory 180 gb
psi4_io.set_default_path("/tmp")


molecule sample{
0 1
S    2.14115412    3.34483413    5.83118474
S    3.93694189    2.43268204    2.54786115
C    0.25443274    6.03087160    4.89660178
C    6.63161588    4.52659328    2.59640792
H   -0.85733096    6.62095777    6.5580485
H   -1.06142141    5.53854171    3.35689051
H    1.42978575    7.63740400    4.27843445
H    6.06683372    6.53232955    2.5450074
H    7.81091820    4.21108460    4.28587972
H    7.77333187    4.11376355    0.90211747
--
1 1
Li   1.41761583   -6.70427585    5.96771769
units bohr
symmetry c1
noreorient
nocom
}

set {
 wcombine false
 }

props = ['DIPOLE', 'QUADRUPOLE', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES']
gradient('wB97M-D3(BJ)/def2-TZVPPD', properties=props)
clean()