STO-3G : GBASIS=STO NGAUSS=3 3-21G : GBASIS=N21 NGAUSS=3 6-31G* or 6-31G(d) : GBASIS=N31 NGAUSS=6 NDFUNC=2 6-31+G : GBASIS=N31 NGAUSS=6 DIFFSP=.TRUE.などとする。
$data benzen Dnh 6 C 6.0 1.3845461765 .0000000000 .0000000000 H 1.0 2.4566812621 .0000000000 .0000000000 $endとデータを与えたとすると、水素は 7-12 番になる。
$contrl runtyp=optimize coord=zmt nzvar=30 $end $scf dirscf=.true. $end $basis gbasis=n21 ngauss=3 $end $statpt ifreez(1)=1,2,3,4,5,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30 $end $zmat izmat(1)=1,1,2, 1,2,3, 1,3,4, 1,4,5, 1,5,6, 1,1,7, 1,2,8, 1,3,9, 1,4,10, 1,5,11, 1,6,12, 2,1,2,3, 2,2,3,4, 2,3,4,5, 2,4,5,6, 2,2,1,7, 2,3,2,8, 2,4,3,9, 2,5,4,10, 2,6,5,11, 2,1,6,12, 3,1,2,3,4, 3,2,3,4,5, 3,3,4,5,6, 3,3,2,1,7, 3,4,3,2,8, 3,5,4,3,9, 3,6,5,4,10, 3,1,6,5,11, 3,2,1,6,12 $end $data benzen 3-21g Dnh 6 C X 1 10 C 1 rCC 2 90 C 3 rCC 1 120 2 90 C 4 rCC 3 120 1 0 C 5 rCC 4 120 3 0 C 6 rCC 5 120 4 0 H 1 rCH 3 120 4 180 H 3 rCH 4 120 5 180 H 4 rCH 5 120 6 180 H 5 rCH 6 120 7 180 H 6 rCH 7 120 1 180 H 7 rCH 1 120 3 180 rCC 1.3 rCH 1.0 $end