Subject: error message

From: Irena Efremenko <[email-masked]>
Date: Wed, 22 May 2002 15:40:51 +0300

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