Carlier Group Gaussian User Manual - Virginia Tech

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Carlier Group Gaussian User Manual
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=="Standard" && $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
j++
print i
print "Point ",j, " Energy= ",energy
for (k=1;k