Hello,
I am running a constrained-DFT frequency calculation using the opt geom for an 87-atom anionic doublet using Q-Chem 6.4. The calculation completes the SCF and population-analysis steps but then appears to stop progressing after printing:
Calculating MO derivatives via CPSCF
Computing fast CPCM-SWIG hessian.
It remains at this stage without producing any additional output. I tried increasing MEM_TOTAL , but this did not improve the calculation.I am sharing my inp file
$molecule
-1 2
C -2.21094 2.98226 4.09810
C -2.23850 3.79282 2.77652
C -2.71646 2.96916 1.58272
C -1.89204 1.66510 1.32889
C -0.91542 1.46608 2.52605
C -1.64147 1.55840 3.86619
C -0.98259 1.79135 0.07731
C -0.09936 0.53105 -0.10437
C 0.82035 0.32905 1.09883
C -0.01738 0.23780 2.37981
C -2.89144 0.50681 1.17517
C -1.63253 2.12556 -1.26979
C -0.56858 2.63349 -2.27588
C 0.80206 1.92207 -2.12112
C 0.55013 0.53364 -1.49990
C 1.84405 -0.23008 -1.75046
C 1.50234 1.53610 -3.44989
C 2.14757 0.12226 -3.23143
C 1.77890 2.79393 -1.30807
H -1.52098 3.50951 4.76400
H -1.23474 4.18084 2.57803
H -2.88296 4.66840 2.90146
H -3.76629 2.70355 1.74753
H -2.70784 3.60573 0.69436
H -0.22373 2.31857 2.48856
H -2.43047 0.80282 3.91097
H -0.94797 1.31383 4.67659
H -0.32431 2.63391 0.31682
H -0.77412 -0.33313 -0.10789
H 1.52576 1.16522 1.18307
H 1.41719 -0.58005 0.97395
H -0.61469 -0.68225 2.36875
H 0.63905 0.17160 3.25453
H -3.54469 0.43086 2.04749
H -2.41536 -0.46538 1.04169
H -3.53314 0.68685 0.30696
H -2.41233 2.88412 -1.16517
H -2.12644 1.23151 -1.66797
H -0.94922 2.49246 -3.29272
H -0.43545 3.71265 -2.13992
H -0.19127 0.07501 -2.17032
H 2.63721 0.11410 -1.07948
H 1.74143 -1.30960 -1.60517
H 2.23311 2.29431 -3.74427
H 0.77258 1.47034 -4.26199
H 1.57184 -0.58797 -3.83950
H 1.37267 3.11072 -0.34708
H 2.01609 3.69763 -1.87932
H 2.72071 2.27643 -1.10542
C 3.60337 -0.01318 -3.61669
C 4.59708 0.84848 -3.11897
C 5.93878 0.69775 -3.40736
C 6.42808 -0.35684 -4.24746
C 5.40511 -1.21637 -4.76482
C 4.06610 -1.03785 -4.45207
C 7.81896 -0.53572 -4.53932
C 8.84818 0.30503 -3.98249
C 10.18582 0.11606 -4.26200
C 10.62776 -0.91330 -5.11643
C 9.64450 -1.74935 -5.67950
C 8.30215 -1.57706 -5.41056
H 4.28624 1.66744 -2.47646
H 6.63186 1.41345 -2.97845
H 5.66620 -2.03965 -5.42070
H 3.33489 -1.72866 -4.86704
H 8.58186 1.11314 -3.30980
H 10.91347 0.78356 -3.80595
H 11.68077 -1.05716 -5.33064
H 9.94281 -2.55335 -6.34858
H 7.60034 -2.25638 -5.88194
C -3.56693 3.02431 4.77749
C -4.59029 2.15756 4.48182
C -5.86476 2.26505 5.09703
C -6.09277 3.29301 6.04875
C -5.02962 4.18469 6.34490
C -3.81564 4.05272 5.72855
C -7.36495 3.39217 6.66953
C -8.36544 2.50969 6.35670
C -8.14070 1.48614 5.40538
C -6.92159 1.36710 4.79158
H -4.44721 1.35965 3.76154
H -5.19370 4.97221 7.07393
H -3.01472 4.74564 5.96864
H -7.53236 4.17844 7.39905
H -9.33405 2.59031 6.83768
H -8.93918 0.79241 5.16626
H -6.74504 0.58230 4.06254
$end
$rem
JOB_TYPE Freq
METHOD wB97X-D
BASIS 6-311G**
SCF_CONVERGENCE 8
VIBMAN_PRINT 4
UNRESTRICTED TRUE
SYMMETRY FALSE
SYM_IGNORE TRUE
CDFT TRUE
CDFT_PRINT TRUE
CDFT_BECKE_POP TRUE
CDFT_THRESH 8
BECKE_SHIFT UNSHIFTED
SOLVENT_METHOD PCM
S2THRESH 14
THRESH 14
MEM_TOTAL 480000
MEM_STATIC 4000
$end
$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end
$solvent
DIELECTRIC 7.5
OPTICALDIELECTRIC 1.97
$end
$cdft
1
1 50 70
$end
Can anyone help me with that?