Hi,

yes, copy and paste of the coordinates is sufficient.

The internal coordinates that are stored in the coord file just define the topology, the values of the internal coordinates which are also in the coord file are ignored (except when you have fixed internal coordinates). Distorting the structure along a vibrational mode usually does not change the topology, unless you have bond breaking or something like that. The Turbomole modules statpt and relax read in the cartesian coordinates, the definition of the internal coordinates and then generate the values of the internal coordinates themselves.

If you run into trouble after replacing the coordinates because of a bad set of internal coords, jobex will automatically generate new internal redundant coordinates and continue the calculation with them. If that fails too, optimizations will continue using cartesian coordinates (unless you have frozen internal coordinates - in that case jobex will stop with an error message).

If you know that the distorted coordinates will cause problems, just shortly call define, enter the geometry menu, enter 'ired' there, and continue to the end by hitting <enter> until you get to the last, the general, menu - where you can simply quit with q or *.

Regards,

Uwe