! GAMESS Calculation input file ! ! $CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=ENERGY COORD=UNIQUE MULT=1 ISPHER=1 ICHARG=0 MOLPLT=.FALSE. PLTORB=.FALSE. $END $CONTRL MPLEVL=2 PP=READ AIMPAC=.TRUE. $END $SYSTEM TIMLIM=2879 MWORDS=250 $END $STATPT OPTTOL=0.0005 NSTEP=999 $END $STATPT IHREP=0 $END $STATPT PROJCT=.F. $END $BASIS BASNAM(1)=Iod, Iod $END $SCF DIRSCF=.T. $END $SCF DAMP=.T. SOSCF=.F. DIIS=.T. $end $GUESS GUESS=HUCKEL $END $DATA Title C1 I 53.0 -4.6529219722 -0.9486684395 0.0000000000 I 53.0 -3.3490180277 1.4447484395 0.0000000000 $END $Iod S 8 1 2.449790E+03 4.190000E-04 2 3.598080E+02 2.240000E-03 3 1.440580E+01 3.972230E-01 4 9.076320E+00 -9.322490E-01 5 2.088100E+00 9.371380E-01 6 1.034980E+00 3.920860E-01 7 3.162840E-01 1.248500E-02 8 1.217190E-01 -1.329000E-03 S 1 1 3.162840E-01 1.000000E+00 S 8 1 2.449790E+03 1.750000E-04 2 3.598080E+02 1.057000E-03 3 1.440580E+01 1.690000E-01 4 9.076320E+00 -4.217930E-01 5 2.088100E+00 6.388640E-01 6 1.034980E+00 3.201150E-01 7 3.162840E-01 -8.144280E-01 8 1.217190E-01 -4.897980E-01 S 1 1 1.217190E-01 1.000000E+00 S 1 1 4.200000E-02 1.0000000 P 6 1 1.953010E+01 5.893400E-02 2 1.108820E+01 -2.309300E-01 3 2.715630E+00 6.648010E-01 4 1.204300E+00 4.506730E-01 5 3.399450E-01 2.898000E-02 6 1.108810E-01 -2.889000E-03 P 6 1 1.953010E+01 -1.883600E-02 2 1.108820E+01 8.000600E-02 3 2.715630E+00 -3.066520E-01 4 1.204300E+00 -1.475940E-01 5 3.399450E-01 6.075060E-01 6 1.108810E-01 5.470490E-01 P 1 1 1.108810E-01 1.000000E+00 P 1 1 3.380000E-02 1.0000000 D 6 1 4.547650E+01 4.266000E-03 2 1.319280E+01 -1.362500E-02 3 4.227410E+00 3.097560E-01 4 1.942800E+00 5.097720E-01 5 8.397710E-01 2.974610E-01 6 3.000000E-01 4.016400E-02 D 1 1 3.000000E-01 1.000000E+00 D 1 1 1.191000E-01 1.0000000 $END $ECP I-ECP GEN 28 4 1 ----- g-ul potential ----- 0.00000000 2 1.00000000 3 ----- s-g potential ----- 49.98964900 2 40.03337600 281.00655600 2 17.30057600 61.41673900 2 8.85172000 4 ----- p-g potential ----- 67.41623900 2 15.72014100 134.80769600 2 15.20822200 14.56654800 2 8.29418600 28.96842200 2 7.75394900 4 ----- d-g potential ----- 35.53875600 2 13.81775100 53.33975900 2 13.58780500 9.71646600 2 6.94763000 14.97750000 2 6.96009900 4 ----- f-g potential ----- -20.17661800 2 18.52295000 -26.08807700 2 18.25103500 -0.22043400 2 7.55790100 -0.22164600 2 7.59740400 I-ECP $END