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Firefly 8.1.0,8.0.1 both are not working....

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
I am facing this unusual issue of non-working of FIREFLY.. Please find attached the o/p file.I have changed the atoms.

$SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
$CONTRL DFTTYP=B3LYP COORD=CART $END
$CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. GENCON=.t. $END
!$CONTRL EXETYP=CHECK $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.t. $END
$SMP CALL64=.t. HTTFIX=.f. $END
$p2p p2p=.t. mxbuf=2048 dlb=.t. $END
$SCF dirscf=.t. fdiff= .f. diis=.t. $END  
$DFT LMAX=41 NRAD=99 $end
$SCF NCONV=7 $END
$DATA
XX
C1
H     1.0     1.96403     4.07630    -0.93275
H     1.0    -1.98824    -4.26499    -0.65900
H     1.0     0.49911    -5.14209    -0.70260
H     1.0    -0.50001     4.77764    -1.24545
H     1.0     0.51583     4.77592    -1.24554
H     1.0    -0.51633    -5.14021    -0.70310
$END

Even with commented checkrun, the o/p file is finishing in seconds.. like it does in checkrun..
Please help Alex,

Kind Regards,

This message contains the 1 kb attachment
[ XX.inp ]


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