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WRONG NUMBER OF TR MODES
Denis_Nikylov
ndk@susu.ac.ru
Good afternoon!
After run optimize job on firefly I have obtained this error: " ERROR! WRONG NUMBER OF TR MODES ". What does this mean and how I can avoid this?
The input file is like follow:
$CONTRL SCFTYP=RHF runtyp=optimize MAXIT=200 MULT=1 coord=cart
ICUT=20 ITOL=30 INTTYP=HONDO ICHARG=0 AIMPAC=.TRUE. DFTTYP=B3LYP $END
$statpt ststep=0.05 opttol=0.000001 nprt=-2 nstep=500 HESS=CALC
HSSEND=.t. IHREP=100 $END
$SYSTEM TIMLIM=5000 MEMORY=100000000 $END
$basis gbasis=n31 ngauss=6 npfunc=1 ndfunc=1 $end
$FORCE METHOD=NUMERIC NVIB=2 $END
$SCF DIRSCF=.TRUE. $END
$GUESS GUESS=huckel $END
$DATA
123
C1
O 8.0 7.4050000000 0.5690000000-1.2480000000
O 8.0 7.4330000000 7.7700000000-1.0090000000
N 7.0 6.2470000000 5.8910000000-0.4250000000
C 6.0 7.0930000000 1.8820000000-1.0320000000
C 6.0 5.9010000000 2.1700000000-0.3820000000
C 6.0 5.5400000000 3.4920000000-0.1340000000
C 6.0 6.3870000000 4.4900000000-0.5440000000
C 6.0 7.5870000000 4.2110000000-1.1990000000
C 6.0 7.9500000000 2.9050000000-1.4410000000
C 6.0 8.2540000000 5.5110000000-1.5250000000
C 6.0 7.2870000000 6.5390000000-0.9720000000
H 1.0 8.2720000000 0.3400000000-1.0310000000
H 1.0 5.5620000000 6.3320000000 0.0250000000
H 1.0 5.3560000000 1.4360000000-0.0830000000
H 1.0 4.6970000000 3.7300000000 0.2570000000
H 1.0 8.7720000000 2.6730000000-1.8920000000
H 1.0 9.1390000000 5.6330000000-1.1000000000
H 1.0 8.4180000000 5.6410000000-2.4390000000
O 8.0 1.9480000000 7.0130000000 2.4860000000
O 8.0 1.9760000000-0.1880000000 2.7250000000
N 7.0 0.7910000000 1.6910000000 3.3090000000
C 6.0 1.6370000000 5.7000000000 2.7020000000
C 6.0 0.4440000000 5.4120000000 3.3530000000
C 6.0 0.0830000000 4.0900000000 3.6000000000
C 6.0 0.9300000000 3.0920000000 3.1900000000
C 6.0 2.1300000000 3.3710000000 2.5360000000
C 6.0 2.4930000000 4.6770000000 2.2930000000
C 6.0 2.7970000000 2.0710000000 2.2090000000
C 6.0 1.8300000000 1.0430000000 2.7620000000
H 1.0 2.8160000000 7.2420000000 2.7030000000
H 1.0 0.1050000000 1.2500000000 3.7590000000
H 1.0-0.1010000000 6.1460000000 3.6510000000
H 1.0-0.7590000000 3.8520000000 3.9910000000
H 1.0 3.3150000000 4.9090000000 1.8420000000
H 1.0 3.6820000000 1.9490000000 2.6340000000
H 1.0 2.9610000000 1.9410000000 1.2950000000
$END
Best regards
Mon Mar 1 '10 12:11pm
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