Alex Granovsky
gran@classic.chem.msu.su
try
$zmat IFDMOD=0 $end
regards,
Alex Granovsky
On Sun Feb 27 '11 2:12pm, Slava wrote
-------------------------------------
>Dear Firefly users,
>I've encountered a strange problem (never happened to me before). When scanning a dihedral, Firefly strongly distorts the structure given in an input that leads to a somehow different structure at the first optimization step. Sometimes Firefly even crashes due to too high rms gradient (not the case of the input below).I used all the keywords as I do it usually so I can't find any reasonable explanation for that. Here is my input:
> $contrl scftyp=rhf nzvar=72 runtyp=rsurface dfttyp=b3lyp1 exetyp=run $end
> $contrl maxit=300 icharg=+1 $end
> $system mwords=140 timlim=9999 $end
> $basis gbasis=N31 ngauss=6 diffsp=.t. ndfunc=1 $end
> $scf dirscf=.t. $end
> $statpt opttol=3d-4 nstep=100 method=gdiis noreg=5 itbmat=100 $end
> $surf disp1=20 orig1=-60 ndisp1=6 reuse=.t. $end
> $p2p p2p=.t. dlb=.t. $end
> $zmat ifdmod=1 dlc=.t. auto=.t. autofv=.t. ifzmat(1)=3,8,7,6,20
> scan=.t. irzmat(1)=3,8,7,6,5 3,8,7,6,21 $end
>!et-top torsion scan 6-31G+(d)
> $DATA
> C7NH18
>C1
>NITROGEN 7.0 0.482262610 -1.214343009 1.419256002
>CARBON 6.0 0.566135455 -2.668202094 1.802401854
>CARBON 6.0 1.719246293 -0.513819772 1.910843957
>CARBON 6.0 -0.729490766 -0.611284399 2.075265549
>CARBON 6.0 0.376567780 -1.132958155 -0.109111624
>CARBON 6.0 0.278358777 0.263045719 -0.711825722
>CARBON 6.0 0.186039693 0.170963809 -2.246579440
>CARBON 6.0 0.085742058 1.548277758 -2.905435540
>HYDROGEN 1.0 -0.332112839 -3.177852085 1.458774727
>HYDROGEN 1.0 0.644815875 -2.744184812 2.885534159
>HYDROGEN 1.0 1.445358497 -3.107258938 1.334645505
>HYDROGEN 1.0 1.643845430 0.548336553 1.695306352
>HYDROGEN 1.0 2.587387416 -0.937437690 1.408764172
>HYDROGEN 1.0 1.801289836 -0.665987351 2.985777956
>HYDROGEN 1.0 -0.763320209 0.453575558 1.863288386
>HYDROGEN 1.0 -0.658533728 -0.769623246 3.150025630
>HYDROGEN 1.0 -1.621141669 -1.100258491 1.686386252
>HYDROGEN 1.0 -0.502837688 -1.725158427 -0.369026135
>HYDROGEN 1.0 1.258415674 -1.653470941 -0.487176134
>HYDROGEN 1.0 1.153326681 0.864196645 -0.449737484
>HYDROGEN 1.0 -0.605750785 0.786921395 -0.338411038
>HYDROGEN 1.0 -0.685983854 -0.431945097 -2.521679575
>HYDROGEN 1.0 1.065203446 -0.357090666 -2.630815837
>HYDROGEN 1.0 0.020021497 1.449438576 -3.990119106
>HYDROGEN 1.0 0.961798067 2.161860322 -2.679676809
>HYDROGEN 1.0 -0.802393547 2.087714837 -2.566005055
> $END
>What's wrong with my input? Any suggestions would greatly appreciated.
>Regards, Slava
>p.s. How can I attach a file? I didn't find this option while submitting the message.