Quote:Edoapra Feb 24th 9:33 amCould you provide the input file(s) you are using?
Thanks
Here it goes.
start ludartin-gmmx_out-dft
title ludartin-gmmx_out-dft
geometry units angstrom
C 0.000000 0.000000 0.000000
C 1.541000 0.000000 0.000000
C 2.138900 1.415000 0.000000
C 2.013900 2.118500 -1.343900
C 0.611700 2.617600 -1.667700
C -0.340600 1.474400 -2.025300
C -0.821600 0.641600 -0.858500
C -0.477500 -0.840300 1.180900
C 0.736700 -1.281400 1.932200
C 1.954600 -0.787400 1.233300
O 1.540200 -0.236100 2.494900
O 3.560900 1.392900 0.230200
C 4.110500 2.526400 -0.291800
C 3.090200 3.138500 -1.164100
C 3.201900 4.386800 -1.621300
O 5.242700 2.925100 -0.100400
C -2.327300 0.561800 -0.757100
C 3.219200 -1.568400 1.262300
H 0.691400 -2.240800 2.419000
H 1.889300 -0.562300 -0.876300
H 1.692000 2.005100 0.814500
H 2.352500 1.450400 -2.149500
H 0.660500 3.285100 -2.537200
H 0.204600 3.212300 -0.840000
H -1.209800 1.926400 -2.521800
H 0.111500 0.814200 -2.776400
H -1.129600 -0.260100 1.841700
H -1.017600 -1.721000 0.816900
H 2.444900 4.835300 -2.254500
H 4.066600 4.998200 -1.375900
H -2.744500 0.155400 -1.684900
H -2.745000 1.561500 -0.596800
H -2.678000 -0.074000 0.059700
H 3.255600 -2.268000 0.421200
H 3.311600 -2.151800 2.184900
H 4.092000 -0.913200 1.199300
end
basis "ao basis" print
end
scf
direct
end
dft
xc b3lyp
end
cosmo
do_cosmo_smd false
solvent chcl3
end
property
shielding 33 1 2 3 4 5 6 7 8 9 10 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28
29 30 31 32 33 34 35 36
end
task dft property
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