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Alex Granovsky
gran@classic.chem.msu.su

try to use internal coordinates.
E.g., add

 $contrl nzvar=1 $end
 $statpt nstep=200 $end
 $zmat dlc=.t. auto=.t. $end

to your input and resubmit.

Next, you may need to increase timlim, e.g.:

 $system timlim=3000 $end

Regards,
Alex Granovsky


On Fri Nov 28 '08 12:23pm, Pavel Motka wrote
--------------------------------------------
>I wanna optimize structure of CpTiCl3 (Cp=cyclopentadienyl)
>My input file:
> $CONTRL RUNTYP=Optimize $END
> $CONTRL SCFTYP=RHF $END
> $CONTRL ICHARG=0  MULT=1 $END
> $BASIS GBASIS=N31 NGAUSS=6 $END
> $DATA
>Molecule specification
>C1
>H  1.000000 -0.188280 2.475521 0.817756
>H  1.000000 -2.386257 0.754414 0.817901
>H  1.000000 2.175915 0.942665 0.868691
>H  1.000000 -1.464795 -1.908557 0.868997
>H  1.000000 1.414174 -1.834429 0.908407
>C  6.000000 -0.107950 1.392041 0.359870
>C  6.000000 -1.353792 0.416385 0.359870
>C  6.000000 1.204941 0.508670 0.359870
>C  6.000000 -0.810874 -1.069976 0.359870
>C  6.000000 0.770510 -1.012940 0.359870
>Cl  17.000000 -2.132487 0.394809 -1.594369
>Ti  22.000000 0.119477 -0.183077 -1.533937
>Cl  17.000000 0.532049 -2.544017 -1.250900
>Cl  17.000000 2.227368 1.668496 -1.701890
> $END

>"EXECUTION OF PC GAMESS TERMINATED ABNORMALLY
>Optimization failed! Too many steps taken
>Restart with last coordinates and increase
>NSTEP in group $STATPT"

>I add  NSTEP=50(75,100,150,200)  into INPUT file, but problem lasted.

>Thanks for  your advice
>Pavel

>