Summary of Coordinate Output

[Genzo Tanaka <tanaka <> ahpcrc.org>]

 Hi all,
 This is a summary of responses for my following request:
Could you advise me how to get a coordinate set (cartesian or
 Z-matrix)
 for a relaxed PES scan?
 Gaussian 98 prints optimized parameters after a stationary point is
 found, but I want to extract an optimized structure at each point.
I greatly appreciate Drs. Paul Fleurat-Lessard, Joaquin Barroso
 Flores,
 Krzysztof Zborowski, Tamas E. Gunda, and the Gaussian Technical Support
 team including Dr. Douglas J. Fox who gave me suggestions and advices
 how to extract optimized structures from a Gaussian relaxed PES output.
The awk file sent by Dr. Zborowski could extract the optimized
 structures at individual steps of a relaxed PES for a given constraints
 (Since my output is normally Cartesian, I changed  Z-matrix  to
 Standard . For clarity, I also changed from  print  to a format print
 ( printf ) for the last print line: printf " %s %11.6f %11.6f
 %11.6f
 \n", arguments).
A manual extraction can be done by Molden, and GaussView, but I plan
 to
 use this process repeatedly, the manual method was the last resort for
 me. Also I use this on a unix platform, I haven t tried to use
 window-based Mol2mol. Our compilers yielded too many errors related to
 variable names starting with 3D for the fortran code kindly provided by
 Dr. Fleurat-Lessard and I gave it up.
 Thank you again for those responded to my request.
 Sincerely,
 Genzo
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