geom_hnd_get_data: dimension mismatch

[Carlos Nieto]

Hi

Any advice for sorting out this issue?

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 geom_hnd_get_data: dimension mismatch                   0
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  current input line :
    60: task dft optimize
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 There is an error related to the specified geometry
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input is as follows (running NWCHem 7.0.2):

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start molecule

title aea0000000002_opt2

geometry units angstroms print xyz autosym
C       -0.34058       -0.89256       -0.13331
C        0.44977       -1.81003       -1.09989
C        1.90657       -1.40502       -0.93753
N        1.99778       -0.84810        0.42623
C        0.71740       -0.13114        0.66983
O        3.01293        0.17348        0.38836
C        2.36657        1.34819        0.14428
C        1.03218        1.28120        0.21906
O        0.22035       -3.11314       -0.59376
C       -0.98698       -3.09083        0.14792
O       -1.05319       -1.78369        0.70734
C       -2.18550       -3.32466       -0.76681
C       -0.87906       -4.09557        1.27365
C        0.05167        2.36336        0.09839
C        0.32323        3.51139       -0.66136
C       -0.60211        4.54701       -0.73829
C       -1.82586        4.44878       -0.07472
C       -2.11588        3.30521        0.66508
C       -1.18681        2.26921        0.75043
H        0.44857       -0.16129        1.73245
H       -1.03538       -0.21617       -0.64391
H        0.11586       -1.73246       -2.14138
H        2.57860       -2.25776       -1.03800
H        2.16943       -0.64411       -1.68502
H        3.02484        2.18916       -0.03127
H       -2.11963       -4.31158       -1.23088
H       -3.11220       -3.25781       -0.19331
H       -2.21341       -2.56809       -1.55856
H       -0.77560       -5.10357        0.86543
H       -0.00189       -3.85907        1.87956
H       -1.77520       -4.05311        1.89607
H        1.25972        3.58050       -1.20702
H       -0.37320        5.42917       -1.32797
H       -2.54965        5.25422       -0.14233
H       -3.06770        3.21580        1.17920
H       -1.42371        1.38559        1.33652
end
 
basis
* library 6-31+G**
end
 
dft
xc m06-2x
iterations 50
grid medium
disp vdw 3
fukui
print "Fukui information"
odft
end
 
task dft optimize

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Thanks,

Carlos Nieto

[Edoardo Aprà]

Could you post the full error/output files? (TEXT files only in attachment!)

[Carlos Nieto]

Hi Edoardo,

Hope this helps...

Thanks a lot,

Carlos

[Edoardo Aprà]

I was not able to reproduce this failure.

The only explanation I have (short of thinking of installation problems) is that you might have had two concurrent jobs running on the same directory at the same time ... was this the case?