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Re: UNABLE TO GENERATE PRINCIPAL AXES,

Alex Granovsky
gran@classic.chem.msu.su


Jonas,

use coord=unique and enter unique Cartesian coordinates,
not a z-matrix! You do not need to provide z-matrix for DLC scans.

Regards,
Alex Granovsky

On Sat Sep 4 '10 5:00am, Jonas Baltrusaitis wrote
-------------------------------------------------
>I am trying to perform simultaneous two-bond scan. For that I defined z-matrix. I am getting
>UNABLE TO GENERATE PRINCIPAL AXES
>after
> YOUR FULLY SUBSTITUTED Z-MATRIX IS. See attached input.

>Incidentally, how do I define Z-matrix with symmetry higher than c1? Specify every possible variable in z-matrix an then instead of
> $data
>Illustration of coordinate systems
>C1

>define, for example

> $data
>Illustration of coordinate systems
>Cnv 2

>or is it more involved than that?


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