Shell Programming and Scripting

real    0m0.010s
user    0m0.008s
sys     0m0.000s

real    0m0.021s
user    0m0.016s
sys     0m0.004s

awk 'FNR==1             {gsub (/^.*\/|\..*$/, "", FILENAME)
                         print "Title of the job"
                         print FILENAME
                         print "Important Comment: The number of lines in the input file, and the"
                         print "*exact* typography for text input needs to be *rigorously* followed!!"
                         print "Temperatures (Next two lines: \"List\", or \"Interval\", then no of temps.)"
                         print "  List"
                         print "  1"
                         print "Values (If \"Interval\", give start and finish temp.)"
                         print "  298.15"
                         print "Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)"
                         print " -1."
                         print "Calculated properties of the species (e.g. from Gaussian output)"
                         print "Electronic Energy"
                        }' feco4_s.log

awk '/SCF Done:/        {foundstring=$5} END{print foundstring}' feco4_s.log

awk 'FNR==1             {print "Nature of species (Atom = 0, Linear = 1, or General = 3)"
                         print "  3"
                        }
/Rotational.*ber/       {print "Rotational factor (symmetry factor)"
                         print "  "$NF
                         print "Electronic degeneracy (multiplicity)"
                        }' feco4_s.log

awk '/Multiplicity/     {foundstring=$6} END{print "  "foundstring"."}' feco4_s.log

awk 'FNR==1
/Molecular mass/        {print "Molecular Weight (amu)"
                         print $(NF-1)
                        }
/Frequencies/           {FC++;for (i=3; i<=5; i++) FR[FC,i]=$i}
/Eigenvalues -- /       {gsub (/\.[0-9][0-9][0-9][0-9][0-9]/,"& ")
                         printf "Moments of Inertia (in amu x au2; none for Atom, 1 for Linear, 3 for General)\n%s\n%s\n%s\n",
                                $3, $4, $5
                        }
END                     {print "Vibrational Frequencies (first line: number; then freqs. in cm-1)"
                         print 3 * FC
                         for (i=3; i<=5; i++) for (j=1; j<=FC; j++) print FR[j,i]
                        }
' feco4_s.log