The input attached in the bottom should illustrate the point. In the output, sometimes the geometry is recognized as cs, sometimes as c1; also noautosym does not work better.
Fulvio
charge 0
geometry noautosym
N -0.000000 0.000000 -0.270000
H -0.000000 1.018000 0.090000
H 0.882000 -0.509000 0.090000
H -0.882000 -0.509000 0.090000
zcoord
torsion 2 1 3 4 diedro
end
end
basis "ao basis" spherical
* library 6-31G
end
scf
Singlet
end
task SCF optimize
geometry adjust
symmetry c1
zcoord
torsion 2 1 3 4 145 diedro constant
end
end
task SCF optimize
geometry adjust
symmetry c1
zcoord
torsion 2 1 3 4 150 diedro constant
end
end
task scf optimize
geometry adjust
symmetry c1
zcoord
torsion 2 1 3 4 155 diedro constant
end
end
task scf optimize
geometry adjust
symmetry c1
zcoord
torsion 2 1 3 4 160 diedro constant
end
end
task scf optimize
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