Extract intermediate steps for optimized structure

Questions
#1

Hello all
Is there a code available to extract the intermediate steps from geometry optimization out file? Since directly opening the .out file in chemcraft or Avogadro does not show the trajectory.

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#2

You can check Example 10.13 in the manual (10.5.2 Visualizing Orbitals UsingMolDenandMacMolPlt‣ 10.5 Visualizing and Plotting Volumetric Quantities ‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 6.2 User’s Manual). If you set the REM variable MOLDEN_FORMAT to true, the geometry at each optimization step is printed in the MOLDEN section at the end of the Q-Chem output file. If you want these geometries in a separate file, maybe just write a shell script to retrieve the relevant lines from the MOLDEN section to a new file.

#3

something like this will do the trick

cat qchem.out | awk -v Num=0 '/I     Atom/,/Nuclear/{if (NF == 5){if ($1 == "I") printf("Geom %d\n",++Num); else printf("%2s %14.10f %14.10f %14.10f\n",$2,$3,$4,$5)}}'
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