<html><head></head><body><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_132734"></div><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: schandra2@amity.edu;<br> suresh492000@yhoo.co.in<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></body></html>