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<p>Hi,</p>
These could be optimized geometries for two different electronic<br>
states. You should check the electronic configuration at these<br>
geometries.<br>
<br>
Evgeniy<br>
<br>
<div class="moz-cite-prefix">On 11/10/2017 07:50 AM, Prof. Suresh
Chandra wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1101248214.253469.1510296632686@mail.yahoo.com">
<div style="color:#000; background-color:#fff;
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" size="3"
face="comic sans ms" color="#000000"><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;" size="3" face="comic sans ms">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>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany
Telefon: +49/(0)6221/545213
Fax: +49/(0)6221/545221
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:evgeniy.gromov@pci.uni-heidelberg.de">evgeniy.gromov@pci.uni-heidelberg.de</a></pre>
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