You are trying to run the sample input on this page: http://nwchemgit.github.io/index.php/Release65:SMD_Model
I don't know why but NWChem doesn't like the title. If I remove the title line it runs normally.
echo
start
charge -1
geometry nocenter
C 0.512211 0.000000 -0.012117
C -1.061796 0.000000 -0.036672
O -1.547400 1.150225 -0.006609
O -1.547182 -1.150320 -0.006608
F 1.061911 1.087605 -0.610341
F 1.061963 -1.086426 -0.612313
F 0.993255 -0.001122 1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
XC m06-2x
end
cosmo
do_cosmo_smd true
solvent water
end
task dft energy
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