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                  <bond atomRefs2="a130 a138" order="S"/>
                  <bond atomRefs2="a130 a186" order="S"/>
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                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a135 a147" order="S"/>
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                  <bond atomRefs2="a145 a214" order="S"/>
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                  <bond atomRefs2="a149 a158" order="S"/>
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                  <bond atomRefs2="a151 a213" order="S"/>
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                  <bond atomRefs2="a152 a198" order="S"/>
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                  <bond atomRefs2="a155 a184" order="S"/>
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                  <bond atomRefs2="a164 a166" order="S"/>
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                  <bond atomRefs2="a166 a230" order="S"/>
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                  <bond atomRefs2="a169 a235" order="S"/>
                  <bond atomRefs2="a169 a233" order="S"/>
               </bondArray>
               <formula concise="C93H68O64Zr12">
                  <atomArray count="93 68 64 12" elementType="C H O Zr"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/8C8H4O4.C7H5O2.C5H8O2.4C3HO.CH4O2.4CH.4H2O.6HO.12O.12Zr/c8*9-7(10)5-1-2-6(4-3-5)8(11)12;8-7(9)6-4-2-1-3-5-6;1-4-2-3-5(6)7-4;4*1-2-3-4;1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*1-4H;1-5H;4H,2-3H2,1H3;4*1H;1H3;4*1H;4*1H2;6*1H;;;;;;;;;;;;;;;;;;;;;;;;/q-4;3*-3;3*-2;-1;-2;5*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;6*+3/p-3">
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               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">968.0000</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">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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>
               <parameter dictRef="v:lvdw">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">12</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="4">PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Zr O C H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">12 64 93 68</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>
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                  <bond atomRefs2="a169 a233" order="S"/>
                  <bond atomRefs2="a169 a235" order="S"/>
               </bondArray>
               <formula concise="C93H68O64Zr12">
                  <atomArray count="93 68 64 12" elementType="C H O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3235.6446999999794</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/8C8H4O4.C7H5O2.C5H8O2.4C3HO.CH4O2.4CH.4H2O.6HO.12O.12Zr/c8*9-7(10)5-1-2-6(4-3-5)8(11)12;8-7(9)6-4-2-1-3-5-6;1-4-2-3-5(6)7-4;4*1-2-3-4;1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*1-4H;1-5H;4H,2-3H2,1H3;4*1H;1H3;4*1H;4*1H2;6*1H;;;;;;;;;;;;;;;;;;;;;;;;/q-4;3*-3;3*-2;-1;-2;5*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;6*+3/p-3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
