<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Jayashree,<div><br></div><div>Molpro processes its input somewhat sequentially, so I would guess you need to just place your "put" command after the point where you've actually</div><div>done some work, i.e., after your "hf" command. In it's present location in the input the definition of the geometry has not even been read in.</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br></div><div><div><div>On Sep 26, 2008, at 1:32 PM, Jayashree wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">I currently have a precompiled binary of 2008.1 version, and I am unable to open the <file>.molden with molden program. My input file contains -<br>put,molden,<file>.molden <br>and I see that the .molden file has been generated, but when I look in the file, there are no coordinates, and all it has written is 'molpro variables' with the variable values listed below it. Any suggestion would be of help.<br> My input file is as follows- <br><br>***,methane single point calculation<br>memory,128,m<br>file,2,<a href="http://methane.wf">methane.wf</a>,new;<br>punch,methane.pun<br><br>gprint,basis<br>put,molden,methane.molden<br> <br>basis=6-31g*<br>geomtype={zmat}<br>geometry={Angstrom;<br> C;<br> H1,C,H1C;<br> H2,C,H2C,H1,H2CH1;<br> H3,C,H3C,H2,H3CH2,H1,DIH3;<br> H4,C,H4C,H2,H4CH2,H1,DIH4}<br>H1C = 1.089000, H2C = 1.089000, H3C = 1.089000, H4C = 1.089000, \<br> H2CH1 = 109.471, H3CH2 = 109.471, H4CH2 = 109.471, \<br>DIH3 = 120.000, DIH4 = -120.000<br>hf<br>---<br><br>The molden file has the following leading lines-<br> [Molden Format]<br>[Molpro variables]<br>_NUMVAR= 597.0000000000000000<br> _PATCHLEVEL= 5.0000000000000000<br>_EV2006= 0.0367493088676916<br>_EV= 0.0367493253439418<br>_KJOULE= 0.0003808798324129<br>_KJOULE/MOL= 0.0003808798324129<br> _CM= 0.0000045563352673<br>_CM-1= 0.0000045563352673<br>_KCAL= 0.0015936011178156<br>_KCAL/MOL= 0.0015936011178156<br>_KELVIN2006= 0.0000031668288611<br> _KELVIN= 0.0000031668148208<br><br>etc....<br><br>Jayashree<br> </div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>