Sent to CCL by: "Ahmad
Ziaee" [ahmad.ziaee*_*ul.ie]
Hi all,
I want to do the below optimization
process:
%nprocshared=24
# opt=(calcfc,tight,maxcycle=1024) ub97d/3-21g
scf=(qc,tight,maxcycle=1024)
geom=connectivity
integral=ultrafinegrid
Title Card Required
0 2
Zn
-0.20065400
0.19049100 2.22860600
F
1.34990800 0.67092900 1.24805800
F 1.67521800
2.64763000 -0.18304500
N
-1.44138700 1.16109900
0.85702200
C
-1.05320700 1.88469700 -0.23211400
H
0.01164500
2.01628700 -0.42555100
Si
2.41313000 1.09862700 -0.15375400
Zn 5.34478000
0.88303200 -1.42285000
Zn
-4.67082600 3.08025100 -1.95029800
Zn
-1.26590900 -5.38007900 -1.49424200
F
3.43154500
1.46458500 -1.56276800
F
-1.86112300 -0.44482400 3.02037200
F 3.01239700
-0.51807100 -0.12208700
F
1.13976800 0.53798600 -1.18046400
F 3.63262500
1.61772900 0.89209800
N
-3.36905000 2.29240900
-0.81848000
N
-0.34777200 -1.50530300 0.99222800
N
-0.89450400 -3.81306700 -0.48466800
N
0.82204500 -0.87752800
3.70169800
N
-0.08118200 1.82297900 3.48669800
C
-2.02693300
2.44745200 -1.06396400
C
-3.73045400 1.55416500 0.28744200
C -2.77088100
0.99278100 1.12042900
C
0.49719000 -1.88319000
-0.01024000
C
0.21257200 -3.04265600 -0.74290500
C
-1.72729800 -3.40658300 0.53459500
C
-1.45300700 -2.25843300
1.26897300
H
-4.79971700 1.42631500 0.48680500
H
-2.98838300
0.38794800 2.00847400
H
-1.73152700 3.03396900 -1.94035400
H 1.38022400
-1.27770900 -0.21937800
H
-2.61075000 -4.01951400 0.74582900
H -2.07652500
-1.87323000 2.08532200
H
0.88149700 -3.36289100 -1.54933900
1 2 1.0 20 1.0
2 7
1.0
3 7 1.0
4 5 1.5 23 1.5
5 6 1.0 21 1.5
6
7 11 1.0 13 1.0
14 1.0 15 1.0
8
9 16 1.0
10 18 1.0
11
12
13
14
15
16 21 1.5 22 1.5
17 24 1.5 27 1.5
"ub97d-1.gjf" [dos] 77L,
2577C
although the SCF is done and I have the final
energy I get this error in the
optimization process:
Berny
optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle
3 - 6 - 5
Tors failed for dihedral
7 - 3 - 6 - 5
Tors failed
for dihedral 4 - 5 - 6 -
3
Tors failed for dihedral 21 - 5 -
6 - 3
FormBX had a problem.
Error termination via Lnk1e in
/ichec/packages/gaussian/09d01/l103.exe at
Wed Aug 27 23:51:19 2014.
Job cpu time: 5 days 21 hours 58 minutes 55.8
seconds.
Can any body help me through this. the structure is a
metal-organic molecule.
Best regards,
Ahmad
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