Hello Edo,
I re run the job in two separate steps
the first is
echo
start ptfe1
geometry units angstrom
C 0.00000000 0.00000000 0.00000000
H -0.32600000 -0.86100000 0.39000000
H -0.32600000 0.09300000 -0.94100000
H -0.32600000 0.76800000 0.55100000
C 1.50000000 0.00000000 0.00000000
H 1.87200000 -0.10300000 1.04200000
H 1.89900000 -0.85200000 -0.59200000
C 2.05200000 1.27500000 -0.56500000
H 1.70200000 1.40000000 -1.61300000
H 1.70400000 2.15400000 0.01900000
C 3.55200000 1.27100000 -0.57500000
H 3.91700000 0.41500000 -1.18200000
H 3.95100000 2.20500000 -1.02600000
H 3.96700000 1.16700000 0.451000000
end
basis
library 6-31G
end
dft
xc b3lyp
end
task dft optimize
this job succeeded
the second
echo
start ptfe1
geometry units angstrom
C 0.00000000 0.00000000 0.00000000
H -0.32600000 -0.86100000 0.39000000
H -0.32600000 0.09300000 -0.94100000
H -0.32600000 0.76800000 0.55100000
C 1.50000000 0.00000000 0.00000000
H 1.87200000 -0.10300000 1.04200000
H 1.89900000 -0.85200000 -0.59200000
C 2.05200000 1.27500000 -0.56500000
H 1.70200000 1.40000000 -1.61300000
H 1.70400000 2.15400000 0.01900000
C 3.55200000 1.27100000 -0.57500000
H 3.91700000 0.41500000 -1.18200000
H 3.95100000 2.20500000 -1.02600000
H 3.96700000 1.16700000 0.451000000
end
basis
library 6-31G
end
dft
xc b3lyp
disp vdw 3
end
task dft optimize
this one is failed
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