CCL:G: Error in Gaussian 09 optimization



Hello Ahmad,

This usually gets fixed by either modifying your structure (around those torsion angles marked in your outpu) or by re-defining your starting coordinates so Gaussian wont try to relate those atoms during the optimization process (yielding unreasonable changes that ultimately end up in the error you just got)

I hope this helps.

Have a nice day.

PS Hope to be back on CCL for good this time
 
=======================================================
Joaquin Barroso-Flores, Ph. D.
Centro Conjunto de Investigacion en Quimica Sustentable
Instituto de Quimica
UNAM


-> http://joaquinbarroso.wordpress.com


joaquin.barroso''a''gmail.com


"Blogastronomía": http://joaquinbarroso.blogspot.com
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El Jueves, 28 de agosto, 2014 4:39:26, Ahmad Ziaee ahmad.ziaee(~)ul.ie <owner-chemistry ~ ccl.net> escribió:



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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