error message
Hello,
Could somebody here tell me what the following error message means:
Berny optimization.
FCart and DoRed #2.
Error termination via Lnk1e in /usr/local/g98/l103.exe.
Or what is wrong with the following .com file:
%chk=c3nn8o
# rhf uff
...........
80 atoms in Cartesian coordinated
....................
X 0.0 0.0 0.35
X 0.0 0.0 1.419
C 82 shift 9 a1 81 d1
X 83 0.5 82 90.0 9 90.0
C 83 1.54 84 a2 82 d2
C 83 1.54 84 a3 82 d3
H 83 1.09 85 109.5 86 120.0
H 83 1.09 85 109.5 86 240.0
H 85 1.09 83 109.5 86 d4
H 85 1.09 83 109.5 89 120.0
H 85 1.09 83 109.5 89 240.0
H 86 1.09 83 109.5 85 d5
H 86 1.09 83 109.5 82 120.0
H 86 1.09 83 109.5 82 240.0
some more atoms in Cartesian coordinated
a1 94.268
a2 74.1094
a3 68.5922
d1 176.8842
d2 22.8878
d3 147.6629
d4 59.9201
d5 60.0691
shift 3.2
--Link1--
%chk=c3nn8o
# POpt(AddRedundant,MaxCycle=100) Geom=AllCheck rhf uff
81 9 3.2 S 20 0.2
(atom 81 in the original z-matrix has number 83 and is connected to
dummy #81).
Or how to set relaxed scan job (preferencially with popt=z-matrix)
Thanks,
--
Dr. Irena Efremenko
Wolfson Department of Chemical Engineering
Technion - Israel Institute of Technology
Haifa 32000, Israel
Phone: 972-4-8293561
Fax: 972-4-8230476