Could you try the input below to see if you still get such a pretty large variation in results between parallel and serial jobs?
Thanks
start brso
echo
memory 2048 mw
charge 0
geometry
Br 0.00000000 0.00000000 0.00000000
symmetry oh
end
basis "ao basis" spherical print
Br library crenbl_ecp
END
ECP
Br library crenbl_ecp
END
dft
mult 2
xc m06
fon alpha filled 9 electrons 0. partial 1
fon beta filled 7 electrons 1. partial 2
grid xfine
direct
convergence energy 1.000E-09
iterations 200
vectors input atomic output irat.mos
end
task dft
SO
Br ul
2 2.54780006 -0.039374
2 9.90429974 0.262533
2 32.94390106 -0.562529
2 98.63279724 2.001467
1 287.78079224 0.751481
Br P
2 2.34380007 -2.114400
2 2.78999996 8.375434
2 3.77500010 -12.007087
2 5.22399998 5.418710
1 15.22420025 -0.570016
0 14.20930004 0.023705
O ul
2 10.028600 0.007783
2 34.198000 -0.006240
1 100.003900 0.036949
END
dft
vectors input irat.mos output irso.mos
fon filled 16 electrons 1. partial 2
end
task sodft
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