Thanks, this helps with my convergence criteria issues, but I am still having problems with many calculations having a "dimension mismatch error". In these cases it seems that the calculation doesn't not even begin to do driver iterations. On these calculations it does "Step 0", then begins printing out the stretch, bend and torsion data, then crashes:
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -4088.44356479 0.0D+00 26.30483 2.44023 0.00000 0.00000 9561.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.29099 -26.30483
2 Stretch 1 3 2.30147 -13.00489
3 Stretch 1 4 2.36276 -4.24353
4 Stretch 1 5 1.70211 0.80510
5 Stretch 1 99 2.52552 -3.90853
....
624 Torsion 83 37 91 94 62.71577 -2.06417
625 Torsion 84 83 37 91 57.14299 -2.99236
626 Torsion 85 83 37 91 -60.65035 -2.43782
627 Torsion 86 83 37 91 176.41693 -2.93465
628 Torsion 96 5 1 99 3.76474 2.75509
name = drv.hess n = 394384 m = 396900
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geom_hnd_get_data: dimension mismatch 0
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current input line :
125: task dft optimize
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There is an error related to the specified geometry
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Any further help would be much appreciated.
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