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Dear Shi Yin,
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<div class="">you should make sure to print your orbitals and closely inspect your results to make sure Molpro has converged to the correct electronic states. You probably have to explicitly specify the occupied and closed orbitals. Note also that the default
implementation of B3LYP in Molpro is slightly different from that in Gaussian. I believe you should use b3lyp3 in Molpro.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<blockquote type="cite" class="">
<div class="">On Dec 7, 2016, at 8:32 AM, Yin,Shi <<a href="mailto:Shi.Yin@colostate.edu" class="">Shi.Yin@colostate.edu</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""><font face="Calibri" class="">Dear Molpro folks,</font></div>
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<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">I am, Shi Yin, working in Prof. Elliot Bernstein group, Chemistry department at Colorado State University. Recently, I start to use molpro to do calculation on iron sulfur negative ion
clusters.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">I am trying to do calculations of their theoretical first vertical detachment energies (VDE = E<span class="Apple-converted-space"> </span></font><sub class=""><font face="Calibri" size="2" class="">neutral
at optimized anion geometry</font></sub><font face="Calibri" class=""><span class="Apple-converted-space"> </span></font><span style="margin: 0px; font-family: 'MS Mincho';" class="">–</span><font face="Calibri" class=""><span class="Apple-converted-space"> </span>E<span class="Apple-converted-space"> </span></font><sub class=""><font face="Calibri" size="2" class="">optimized
anion</font></sub><font face="Calibri" class="">). I start with FeS- as a test firstly.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">The following is my input file:</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">***,FeS-</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">memory,400,M</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">gprint</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">symmetry,nosym<span class="Apple-converted-space"> </span></font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">geometry={</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">2</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">FeS</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span><font face="Calibri" class="">Fe</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-0.33994333</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.04249292</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.00000000</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span><font face="Calibri" class="">S</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">1.83005667</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.04249292</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.00000000</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">}</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
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<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">basis=TZVP</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uhf</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=3,charge=-1}</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">optg</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span><font face="Calibri" class="">!geometry
optimization of quartet anion FeS</font><sup class=""><font face="Calibri" size="2" class="">-</font></sup><font face="Calibri" class=""><span class="Apple-converted-space"> </span>using hf</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uhf</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=2,charge=0}</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">!single
point energy of triplet neutral FeS with above optimized geometry of quartet anion FeS</font><sup class=""><font face="Calibri" size="2" class="">-</font></sup><font face="Calibri" class=""><span class="Apple-converted-space"> </span>using hf</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uhf</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=4,charge=0}</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">!single
point energy of quintet neutral FeS with above optimized geometry of quartet anion FeS</font><sup class=""><font face="Calibri" size="2" class="">-</font></sup><font face="Calibri" class=""><span class="Apple-converted-space"> </span>using hf</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">---</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
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<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">The result I obtained is:</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UHF-SCF</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UHF-SCF</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">OPTG(UHF)</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UHF-SCF<span class="Apple-converted-space"> </span></font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1659.77314480</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1659.70612062</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1659.86274040</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1659.85196075</font></p>
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<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Thus, I can obtain the VDE = -1659.77314480</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-
(-1659.86274040) = 0.0895956 Hartree = 2.438 eV.</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
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<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">And then, I did the same thing using B3lyp and TZVP.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">The input:</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">***,FeS-</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">memory,400,M</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">gprint</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">symmetry,nosym<span class="Apple-converted-space"> </span></font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">geometry={</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">2</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">FeS</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span><font face="Calibri" class="">Fe</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-0.33994333</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.04249292</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.00000000</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span><font face="Calibri" class="">S</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">1.83005667</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.04249292</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">0.00000000</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">}</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">basis=TZVP</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uks,b3lyp</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=3,charge=-1}</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">optg</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uks,b3lyp</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=2,charge=0}</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">{uks,b3lyp</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">wf,spin=4,charge=0}</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">---</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">The results:</font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UKS-SCF</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UKS-SCF</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">OPTG(UKS)</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">UKS-SCF<span class="Apple-converted-space"> </span></font></p>
<p style="margin: 0px 0px 13px;" class=""><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1661.78663123</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1661.76503538</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1661.76845789</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-1661.76799811</font></p>
<p style="margin: 0px 0px 13px;" class=""><br class="">
</p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Thus, I can obtain the VDE = -1661.78663123</font><span style="margin: 0px;" class=""><font face="Calibri" class=""> <span class="Apple-converted-space"> </span></font></span><font face="Calibri" class="">-
(-1661.76845789) = -0.01817334 Hartree = -0.494 eV.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Because I used Gaussian previously, I compared obtained results with Gaussian, and experimental results, as listed in the following table.</font></p>
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<p style="margin: 0px; line-height: normal;" class=""><font face="Calibri" class=""> </font></p>
</td>
<td width="354" valign="top" colspan="2" style="border-width: 1px 1px 1px 0px; border-style: solid solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 177.1pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">Molpro</font></div>
</td>
<td width="354" valign="top" colspan="2" style="border-width: 1px 1px 1px 0px; border-style: solid solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 177.15pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">Gaussian</font></div>
</td>
</tr>
<tr class="">
<td width="177" valign="top" style="border-width: 0px 1px 1px; border-style: none solid solid; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<p style="margin: 0px; line-height: normal;" class=""><font face="Calibri" class=""> </font></p>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">hf/TZVP</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">B3lyp/TZVP</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">hf/TZVP</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.6pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">B3lyp/TZVP</font></div>
</td>
</tr>
<tr class="">
<td width="177" valign="top" style="border-width: 0px 1px 1px; border-style: none solid solid; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; line-height: normal;" class=""><font face="Calibri" class="">Calculated VDE of quartet anion FeS</font><sup class=""><font face="Calibri" size="2" class="">-</font></sup><font face="Calibri" class="">(ground state)</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">2.438 eV</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">-0.494 eV</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">0.83 eV</font></div>
</td>
<td width="177" valign="top" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.6pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">1.43 eV</font></div>
</td>
</tr>
<tr class="">
<td width="177" valign="top" style="border-width: 0px 1px 1px; border-style: none solid solid; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 88.55pt; background-color: transparent;" class="">
<div style="margin: 0px; line-height: normal;" class=""><font face="Calibri" class="">Experimental VDE of anion FeS</font><sup class=""><font face="Calibri" size="2" class="">-</font></sup></div>
</td>
<td width="709" valign="top" colspan="4" style="border-width: 0px 1px 1px 0px; border-style: none solid solid none; border-color: rgb(0, 0, 0); margin: 0px; padding: 0in 5.4pt; width: 354.25pt; background-color: transparent;" class="">
<div style="margin: 0px; text-align: center; line-height: normal;" class=""><font face="Calibri" class="">1.85 eV</font></div>
</td>
</tr>
</tbody>
</table>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">I am confused, because the results obtained by Molpro are very different with that obtained by Gaussian, and the Gaussian results seems more reasonable comparing with the experimental result.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Since I am a new user of Molpro, I am not sure my Molpro calculations are right or not. Could someone help me to check my input file to see if there is any problem or mistake?</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Or please feel free to let me know any comments and suggestions to understand the above results listed in the table.</font></p>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">I will appreciate your reply and help very much!</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Best regards,</font></p>
<div style="margin: 0px 0px 13px;" class=""><font face="Calibri" class=""> </font><br class="webkit-block-placeholder">
</div>
<p style="margin: 0px 0px 13px;" class=""><font face="Calibri" class="">Shi Yin<span class="Apple-converted-space"> </span></font><span style="margin: 0px;" class=""><font face="Calibri" class=""> </font></span></p>
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<p style="margin-top: 0px; margin-bottom: 0px;" class=""></p>
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<div style="font-family: Tahoma; font-size: 13px;" class=""><span class="sig">--<span class="Apple-converted-space"> </span><br class="">
Shi Yin</span></div>
<div style="font-family: Tahoma; font-size: 13px;" class=""><span class="sig">Web site:<span class="Apple-converted-space"> </span><a class="OWAAutoLink" id="LPNoLP" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__sites.chem.colostate.edu_bernsteinlab_SY.htm&d=DgMFAw&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=CkO9ZmxW8h0S10i71bPVOky463D0wu4zjooR-y5NL94&s=5e1VpK_B2bG8ARFGUht_9OAqrhF2uvvwlEEbNk52A1w&e=">http://sites.chem.colostate.edu/bernsteinlab/SY.htm</a><br class="">
Department of Chemistry<br class="">
Colorado State University<br class="">
Fort Collins, CO 80523<br class="">
Phone Numbers: Office 970-491-5741; Lab -5787</span></div>
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