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                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a104" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a105" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a86" order="S"/>
                  <bond atomRefs2="a63 a85" order="S"/>
                  <bond atomRefs2="a65 a113" order="S"/>
                  <bond atomRefs2="a66 a113" order="S"/>
                  <bond atomRefs2="a67 a113" order="S"/>
                  <bond atomRefs2="a68 a113" order="S"/>
                  <bond atomRefs2="a77 a114" order="S"/>
                  <bond atomRefs2="a78 a114" order="S"/>
                  <bond atomRefs2="a79 a114" order="S"/>
                  <bond atomRefs2="a80 a114" order="S"/>
                  <bond atomRefs2="a84 a129" order="S"/>
                  <bond atomRefs2="a89 a115" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a91 a115" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a102 a116" order="S"/>
                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a116" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a130" order="S"/>
                  <bond atomRefs2="a117 a127" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a131" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a119 a132" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a133" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a121 a137" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a123 a135" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a124 a136" order="S"/>
                  <bond atomRefs2="a125 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a128 a139" order="S"/>
               </bondArray>
               <formula concise="C76H10N48Pd5">
                  <atomArray count="76 10 48 5" elementType="C H N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2117.234799999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">604.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Pd 04Jan2005|PAW_PBE C 08Apr2002|PAW_PBE Pd 04Jan2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">C N Pd C Pd H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">12.011 14.001 106.420 12.011 106.420 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">4.000 5.000 10.000 4.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">64 48 4 12 1 10</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
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      </module>
   </module>
</module>
