In an optimization of acetone, I landed in an imaginary frequency (methyl rotations). I have been unable to escape it with a QChem input alone.
$comment
Frequency job on previously-optimized structure. One imaginary frequency
$end
$molecule
0 1
O 0.0000166408 -1.3899581965 0.0000000000
C -0.0000007911 -0.1784689455 0.0000000000
C -1.2873334966 0.6118999407 0.0000000000
C 1.2873091774 0.6119369775 0.0000000000
H -2.1389635781 -0.0719959657 0.0000000000
H -1.3366970362 1.2618953135 -0.8820470648
H -1.3366970362 1.2618953135 0.8820470648
H 2.1389588978 -0.0719344727 0.0000000000
H 1.3366540249 1.2619337616 0.8820470677
H 1.3366540249 1.2619337616 -0.8820470677
$end
$rem
JOBTYPE FREQ
METHOD wB97M-V
XC_GRID 3
SCF_CONVERGENCE 10
BASIS pcseg-1
THRESH 14
$end
@@@
$comment
Optimization (reading in initial Hessian) +
Analysis of optimized structure (to ensure we have escaped
the imaginary frequency)..
$end
$molecule
read
$end
$rem
JOBTYPE OPT
METHOD wB97M-V
XC_GRID 3
SCF_CONVERGENCE 10
BASIS pcseg-1
THRESH 14
$end
$geom_opt
INITIAL_HESSIAN READ
GRADIENT_CONVERGENCE 3e-5
DISPLACEMENT_CONVERGENCE 1.2e-4
ENERGY_CONVERGENCE 1e-7
HESSIAN_VERIFY RECOMPUTED
FINAL_VIBRATIONAL_ANALYSIS TRUE
$end
I have tried tightening the SCF and optimization convergence thresholds, using a larger XC grid, doing a Freq + Opt + Freq job with the old OPTIMIZE driver, turning off symmetry, with no success. After a (large enough) manual displacement along the imaginary mode, I indeed managed to find a structure with no imaginary frequencies. I am curious why the optimizers are unable to do this, though.