Subject: Problem with Internal Coordinates with GAMESS

From: David De Vito <[email-masked]>
Date: Mon, 02 Mar 1998 11:49:52 +0100

Dear CCLers,

I am a beginner with the program GAMESS and I am trying to do an
optimization with internal coordinates.

Something is wrong with my internal coordinates choice, but I don't
understand where the problem is...

I get the following error message:

ROUNDOFF ERROR IN BEND - STOP

This is my geometry input

 $DATA
Rh(H2O)6 sym Th GS RHF/SBK OPT
TH       0

RH1        45.0      0.0000000000      0.0000000000      0.0000000000
   SBK    0

O2          8.0      0.0000000000      0.0000000000      2.0660352799
   N31    6
   D      1
     1         1.2000000000  1.00000000

H3          1.0      0.7799470589      0.0000000000      2.6209486352
   N31    6

 $END
 $ZMAT   IZMAT(1)=
         1,   1,   2,
         1,   1,   3,
         1,   1,   4,
         1,   1,   5,
         1,   1,   6,
         1,   1,   7,
         2,   3,   1,   5,
         2,   6,   1,   3,
         2,   6,   1,   5,
         2,   7,   1,   3,
         2,   7,   1,   5,
         2,   2,   1,   5,
         2,   2,   1,   6,
         2,   4,   1,   3,
         2,   4,   1,   6,
         1,   2,   8,
         1,   2,  10,
         2,   8,   2,   1,
         2,  10,   2,   1,
         3,   8,   2,   1,   5,
         3,  10,   2,   1,   5,
         1,   3,   9,
         1,   3,  11,
         2,   9,   3,   1,
         2,  11,   3,   1,
         3,   9,   3,   1,   5,
         3,  11,   3,   1,   5,
         1,   4,  12,
         1,   4,  13,
         2,  12,   4,   1,
         2,  13,   4,   1,
         3,  12,   4,   1,   3,
         3,  13,   4,   1,   3,
         1,   5,  14,
         1,   5,  15,
         2,  14,   5,   1,
         2,  15,   5,   1,
         3,  14,   5,   1,   3,
         3,  15,   5,   1,   3,
         1,   6,  17,
         1,   6,  18,
         2,  17,   6,   1,
         2,  18,   6,   1,
         3,  17,   6,   1,   3,
         3,  18,   6,   1,   3,
         1,   7,  16,
         1,   7,  19,
         2,  16,   7,   1,
         2,  19,   7,   1,
         3,  16,   7,   1,   3,
         3,  19,   7,   1,   3,
 $END

----------------------------

Can somebody help me with this input ? I would appreciate any suggestions.

Thanks in advance. D. De Vito.

****************************************************************

D. De Vito
Department of Physical Chemistry
Group of Prof. Weber (Computational Chemistry)
University of Geneva
Office 106 - Sciences II
30, Quai Ernest-Ansermet
1211 Geneva 4 / Switzerland
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+4179 / 310.05.76 (Mobile)
+4122 / 733.38.35 (Home)
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