glori
biyonur@gmail.com
I'm trying to optimize indigo substituent with B3LYP in the level of 6-311G(d,p). To speed up the convergence I used these parameters:
$contrl INTTYP=HONDO ICUT=12 ITOL=30 $end
$SCF DIRSCF=.T. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
$STATPT OptTol=0.001 NStep=200 DXMAX=1 HSSEND=.TRUE. $END
The main problem is RMS is decreasing to 0.01 in few steps but it doesn't converge more overall for 30-40 or sometimes to 100 steps. You can check input and output file generated so far.
I will use the geometry for the TD-DFT calculations, is this high amount of optimization steps are normal for gaussian.
Best Regards,
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END
$CONTRL INTTYP=HONDO ICUT=12 ITOL=30 $end
$SCF DIRSCF=.T. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
$CONTRL ICHARG=0 MULT=1 $END
$GUESS GUESS=HUCKEL $END
$STATPT OPTTOL=0.001 NSTEP=200 DXMAX=1 $END
$SYSTEM MWORDS=64 $END
$DATA
B3LYP6311Gdp/4cl-indigo
C1
O 8.0 -1.6933265654 1.9985488738 0.0191162175
N 7.0 1.1515672108 1.4611156654 -0.0152791485
N 7.0 -1.1516637814 -1.4615441975 0.0189035751
C 6.0 0.6555743628 0.1747104712 -0.0057734888
C 6.0 -0.6556445508 -0.1753332759 0.0081572385
C 6.0 2.9937410068 0.0938129764 -0.0178162802
C 6.0 -2.9928546644 -0.0934514325 0.0150398416
C 6.0 2.5368337584 1.4353498938 -0.0133785905
C 6.0 -2.5377135040 -1.4350218025 0.0194648465
C 6.0 1.8050641036 -0.7758634872 -0.0174416936
C 6.0 -1.8054624753 0.7751731085 0.0233905818
C 6.0 4.3657333469 -0.1546682094 -0.0028757248
C 6.0 -4.3653973603 0.1551732620 -0.0007833082
C 6.0 3.4215666712 2.5119077074 -0.0085215626
C 6.0 -3.4214926673 -2.5116420230 0.0124488720
C 6.0 5.2669633887 0.9059001514 0.0071901142
C 6.0 -5.2679267923 -0.9058218047 -0.0038035897
C 6.0 4.7825334541 2.2188638127 -0.0004977625
C 6.0 -4.7815495000 -2.2178348676 -0.0108195935
H 1.0 0.5483153078 2.2689827662 -0.0009794627
H 1.0 -0.5473251875 -2.2696553558 0.0063159683
CL 17.0 4.9724265949 -1.7936916508 -0.0029291126
CL 17.0 -4.9724352719 1.7941099004 0.0019063362
H 1.0 3.0660049826 3.5334489583 -0.0123518717
H 1.0 -3.0666594692 -3.5332811463 0.0160232056
H 1.0 6.3282522055 0.7069077801 0.0237671500
H 1.0 -6.3283297073 -0.7073260717 -0.0289529860
H 1.0 5.4989661034 3.0359825014 0.0089235616
H 1.0 -5.4981450758 -3.0359142804 -0.0152937969
O 8.0 1.6935540761 -1.9989382240 -0.0229895359
$END
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