BEGIN{j=0 at_symbol[1]="H" at_symbol[2]="He" at_symbol[3]="Li" at_symbol[4]="Be" at_symbol[5]="B" at_symbol[6]="C" at_symbol[7]="N" at_symbol[8]="O" at_symbol[9]="F" at_symbol[10]="Ne" at_symbol[11]="Na" at_symbol[12]="Mg" at_symbol[13]="Al" at_symbol[14]="Si" at_symbol[15]="P" at_symbol[16]="S" at_symbol[17]="Cl" at_symbol[18]="Ar" at_symbol[19]="K" at_symbol[20]="Ca" at_symbol[21]="Sc" at_symbol[22]="Ti" at_symbol[23]="V" at_symbol[24]="Cr" at_symbol[25]="Mn" at_symbol[26]="Fe" at_symbol[27]="Co" at_symbol[28]="Ni" at_symbol[29]="Cu" at_symbol[30]="Zn" at_symbol[31]="Ga" at_symbol[32]="Ge" at_symbol[33]="As" at_symbol[34]="Se" at_symbol[35]="Br" at_symbol[36]="Kr" at_symbol[46]="Pd" at_symbol[47]="Ag" at_symbol[48]="Cd" at_symbol[50]="Sn" at_symbol[51]="Sb" at_symbol[53]="I" at_symbol[54]="Xe" at_symbol[64]="Pt" at_symbol[65]="Au" at_symbol[66]="Hg" at_symbol[67]="Tl" at_symbol[68]="Pb" at_symbol[69]="Bi" } { if ($1=="Z-Matrix" && $2=="orientation:") { getline getline getline getline getline i=0 while (NF!=1) { i++ at[i]=$2 if (NF==5) { x[i]=$3 y[i]=$4 z[i]=$5 } else { x[i]=$4 y[i]=$5 z[i]=$6 } getline } } if ($1=="SCF" && $2=="Done:") { energy=$5 } if ($3=="Threshold") { getline if ($5=="YES") uno=1 else uno=0 getline if ($5=="YES") dos=1 else dos=0 getline if ($5=="YES") tres=1 else tres=0 getline if ($5=="YES") cuatro=1 else cuatro=0 if (uno==1 && dos==1 && tres==1 && cuatro==1) { j++ print i print "Point ",j, " Energy= ",energy for (k=1;k<=i;k++) { print at_symbol[at[k]], x[k], y[k], z[k] } } } }