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                  <bond atomRefs2="a259 a260" order="S"/>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2360.44790616</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2360.41174636</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2360.42982626</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5631</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2346811E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.4058</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">26.8712</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.68607</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="7.40464"
                        xFract="0.99984337"
                        y3="12.9243"
                        yFract="0.48097219"
                        z3="0.67107"
                        zFract="0.02958071"/>
                  <atom elementType="C"
                        id="a2"
                        x3="7.40438"
                        xFract="0.99980826"
                        y3="17.06616"
                        yFract="0.63510971"
                        z3="1.69077"
                        zFract="0.074529"/>
                  <atom elementType="C"
                        id="a3"
                        x3="7.40429"
                        xFract="0.99979611"
                        y3="21.1897"
                        yFract="0.78856545"
                        z3="2.80842"
                        zFract="0.12379491"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.40453"
                        xFract="0.99982851"
                        y3="25.30171"
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         </module>
      </module>
   </module>
</module>
