[molpro-user] To understand the reason for difference betweeen two outputs for the same situation developed by MOLPRO

[Prof. Suresh Chandra]

Dear Friends,

We have optimized H2CS on 21 September 2017 and on 1 April 2014 with the help of
MOLPRO using the same basis-set and the same method, but we got two different results,  
attached herewith (where lines are deleted in the text; one can ask for complete output). For example, 
in the output file h2cs_opt-fixed.out, the optimized coordinates are:
Atomic Coordinates

  Nr  Atom  Charge       X              Y              Z

   1   H1    1.00    0.000000000    1.765967499   -2.745177896
   2   H2    1.00    0.000000000   -1.765967499   -2.745177896
   3   C      6.00    0.000000000    0.000000000   -1.634732411
   4   S    16.00    0.000000000    0.000000000    1.455909829

On the other side, the optimized coordinates in the output file H2CS_opt2.out are:

Atomic Coordinates

  Nr  Atom  Charge       X              Y              Z

   1   H1    1.00    0.000000000    1.765973450   -3.050725593
   2   H2    1.00    0.000000000   -1.765973450   -3.050725593
   3   C      6.00    0.000000000    0.000000000   -1.940275913
   4   S    16.00    0.000000000    0.000000000    1.150376265

There is large difference. Could you please suggest me some reason for the
difference between the two outputs.
 With regards, Prof. Suresh Chandra,

Deputy Director & Professor,
Amity Centre for Astronomy & Astrophysics,
Amity Institute of Applied Sciences,
Amity University, Sector-125, 
NOIDA 201313, U.P., India

Email: schandra2 at amity.edu;
       suresh492000 at yhoo.co.in

Mob. +91-9818005663, 8368908608
=========================================Alexander von Humboldt Fellow (Germany),
Former Director, School of Physical Sciences,
S.R.T.M. University, Nanded (Maharashtra)
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