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<font face="Verdana">Dear Suresh Chandra<br>
<br>
Have you computed the distances and angles?<br>
At first sight, the distances between the atoms seem to be the same and
you simple have a translation/rotation of the system.<br>
<br>
Best regards<br>
<br>
João Brandão</font><br>
<br>
Em 10-11-2017 06:50, Prof. Suresh Chandra escreveu:
<blockquote cite="mid:1101248214.253469.1510296632686@mail.yahoo.com"
type="cite">
<div
style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; font-size: 16px;">
<div id="yui_3_16_0_ym19_1_1510241240540_132812" dir="ltr"><span
id="yui_3_16_0_ym19_1_1510241240540_132813">Dear Friends,<br
id="yui_3_16_0_ym19_1_1510241240540_132814">
<br id="yui_3_16_0_ym19_1_1510241240540_132815">
We have optimized H2CS on 21 September 2017 and on 1 April 2014 with
the help of<br id="yui_3_16_0_ym19_1_1510241240540_132816">
MOLPRO using the same basis-set and the same method, but we got two
different results, <br id="yui_3_16_0_ym19_1_1510241240540_132817">
</span></div>
<div id="yui_3_16_0_ym19_1_1510241240540_133112"><span
id="yui_3_16_0_ym19_1_1510241240540_132818">attached herewith (where
lines are deleted in the text; one can ask for complete output). For
example, <br>
</span></div>
<div id="yui_3_16_0_ym19_1_1510241240540_133179"><span
id="yui_3_16_0_ym19_1_1510241240540_132818">in the output file
h2cs_opt-fixed.out, the optimized coordinates are:</span></div>
<span id="yui_3_16_0_ym19_1_1510241240540_132818"><br
id="yui_3_16_0_ym19_1_1510241240540_132820">
Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132821">
<br id="yui_3_16_0_ym19_1_1510241240540_132822">
Nr Atom Charge X Y Z<br
id="yui_3_16_0_ym19_1_1510241240540_132823">
<br id="yui_3_16_0_ym19_1_1510241240540_132824">
1 H1 1.00 0.000000000 1.765967499 -2.745177896<br
id="yui_3_16_0_ym19_1_1510241240540_132825">
2 H2 1.00 0.000000000 -1.765967499 -2.745177896<br
id="yui_3_16_0_ym19_1_1510241240540_132826">
3 C 6.00 0.000000000 0.000000000 -1.634732411<br
id="yui_3_16_0_ym19_1_1510241240540_132827">
4 S 16.00 0.000000000 0.000000000 1.455909829<br
id="yui_3_16_0_ym19_1_1510241240540_132828">
<br id="yui_3_16_0_ym19_1_1510241240540_132829">
On the other side, the optimized coordinates in the output file
H2CS_opt2.out are:<br id="yui_3_16_0_ym19_1_1510241240540_132830">
<br id="yui_3_16_0_ym19_1_1510241240540_132831">
Atomic Coordinates<br id="yui_3_16_0_ym19_1_1510241240540_132832">
<br id="yui_3_16_0_ym19_1_1510241240540_132833">
Nr Atom Charge X Y Z<br
id="yui_3_16_0_ym19_1_1510241240540_132834">
<br id="yui_3_16_0_ym19_1_1510241240540_132835">
1 H1 1.00 0.000000000 1.765973450 -3.050725593<br
id="yui_3_16_0_ym19_1_1510241240540_132836">
2 H2 1.00 0.000000000 -1.765973450 -3.050725593<br
id="yui_3_16_0_ym19_1_1510241240540_132837">
3 C 6.00 0.000000000 0.000000000 -1.940275913<br
id="yui_3_16_0_ym19_1_1510241240540_132838">
4 S 16.00 0.000000000 0.000000000 1.150376265<br
id="yui_3_16_0_ym19_1_1510241240540_132839">
<br id="yui_3_16_0_ym19_1_1510241240540_132840">
There is large difference. Could you please suggest me some reason for
the<br id="yui_3_16_0_ym19_1_1510241240540_132841">
</span>
<div id="yui_3_16_0_ym19_1_1510241240540_133124"><span
id="yui_3_16_0_ym19_1_1510241240540_132818">difference between the two
outputs.</span></div>
<div id="yui_3_16_0_ym19_1_1510241240540_133123"><span
id="yui_3_16_0_ym19_1_1510241240540_132818"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1510241240540_132744"> <font
id="yui_3_16_0_ym19_1_1510241240540_132774" color="#000000"
face="comic sans ms" size="3"><span
id="yui_3_16_0_ym19_1_1510241240540_132773" style="font-weight: bold;">With
regards,</span></font></div>
<div id="yui_3_16_0_ym19_1_1510241240540_132746" class="signature">
<div id="yui_3_16_0_ym19_1_1510241240540_132745">
<div id="yui_3_16_0_ym19_1_1510241240540_132772"><span
style="font-weight: bold;"> </span></div>
<div id="yui_3_16_0_ym19_1_1510241240540_132771"><font
id="yui_3_16_0_ym19_1_1510241240540_132770" style="font-weight: bold;"
face="comic sans ms" size="3">Prof. Suresh Chandra,<br>
<br>
Deputy Director & Professor,<br>
Amity Centre for Astronomy & Astrophysics,<br>
Amity Institute of Applied Sciences,<br>
Amity University, Sector-125, <br>
NOIDA 201313, U.P., India<br>
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:schandra2@amity.edu">schandra2@amity.edu</a>;<br>
<a class="moz-txt-link-abbreviated" href="mailto:suresh492000@yhoo.co.in">suresh492000@yhoo.co.in</a><br>
<br>
Mob. +91-9818005663, 8368908608<br>
</font></div>
=========================================</div>
<span id="yui_3_16_0_ym19_1_1510241240540_133087"
style="background-color: rgb(255, 255, 255); font-weight: bold;">Alexander
von Humboldt Fellow (Germany),<br>
Former Director, School of Physical Sciences,<br>
S.R.T.M. University, Nanded (Maharashtra)</span></div>
</div>
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<pre class="moz-signature" cols="72">--
João Brandão
Dep. de Química e Farmácia
Universidade do Algarve
8005-139 Faro, Portugal
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:jbrandao@ualg.pt">jbrandao@ualg.pt</a></pre>
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