Hello, I am currently performing a geometry optimization of the (OPP•− + TEA•+) system using the FRAGMO approach. However, during the optimization, I observe that the TEA fragment becomes significantly distorted and does not retain a physically reasonable geometry. Could anyone help me with this? I am sharing my input file.
$molecule
0 1
– OPP
-1 2
C 0.08350 -1.19830 -3.67120
C 0.08350 1.19830 3.67120
C 0.08270 1.19350 5.05580
C 0.08270 -1.19350 -5.05580
C 0.00100 1.20010 0.68550
C 0.00100 -1.20010 -0.68550
C 0.00000 0.00000 5.77640
C 0.00000 0.00000 -1.46260
C 0.00000 0.00000 -2.90950
C 0.00000 0.00000 -5.77640
C 0.00000 0.00000 2.90950
C 0.00000 0.00000 1.46260
C -0.00100 -1.20010 0.68550
C -0.00100 1.20010 -0.68550
C -0.08270 1.19350 -5.05580
C -0.08270 -1.19350 5.05580
C -0.08350 -1.19830 3.67120
C -0.08350 1.19830 -3.67120
H 0.15950 -2.15380 -3.16450
H 0.15950 2.15380 3.16450
H 0.15120 2.14070 5.58530
H 0.15120 -2.14070 -5.58530
H 0.00450 2.16370 -1.18510
H 0.00450 -2.16370 1.18510
H 0.00000 0.00000 -6.86140
H 0.00000 0.00000 6.86140
H -0.00450 -2.16370 -1.18510
H -0.00450 2.16370 1.18510
H -0.15120 -2.14070 5.58530
H -0.15120 2.14070 -5.58530
H -0.15950 -2.15380 3.16450
H -0.15950 2.15380 -3.16450
– TEA
1 2
H 6.56350 0.95253 1.86110
H 4.62250 2.55783 0.16630
H 7.05790 1.26503 -1.09220
C 3.82780 1.93963 0.58680
C 6.65850 -0.12397 1.71020
C 6.36450 0.82813 -1.81260
H 4.01380 1.79013 1.65190
H 5.61410 1.57203 -2.08570
H 7.47730 -0.31897 1.01550
H 2.87780 2.46553 0.47550
H 6.90060 -0.59257 2.66570
H 6.91880 0.55293 -2.71150
C 5.34050 -0.72747 1.21620
C 3.71520 0.60723 -0.16090
C 5.71960 -0.44387 -1.25270
N 4.93080 -0.17937 -0.06370
H 4.53500 -0.55687 1.92970
H 3.49760 0.76433 -1.21700
H 6.47150 -1.19117 -1.00070
H 2.91750 -0.00127 0.28010
H 5.03090 -0.86837 -1.99210
H 5.45850 -1.80667 1.06450
$end
$rem
BASIS = 6-31G(d,p)
GUI = 2
JOB_TYPE = Optimization
GEOM_OPT_MAX_CYCLES = 200
METHOD = CAMB3LYP
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 200
SOLVENT_METHOD = PCM
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end