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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">-2364.13281939</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2364.09182040</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2364.11231989</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4601</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5419042E-06</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>
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                        x3="0.00588"
                        xFract="0.00079397"
                        y3="12.86029"
                        yFract="0.47859009"
                        z3="0.72674"
                        zFract="0.03203464"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.00608"
                        xFract="0.00082098"
                        y3="17.01134"
                        yFract="0.63306961"
                        z3="1.71457"
                        zFract="0.0755781"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00638"
                        xFract="0.00086149"
                        y3="21.1477"
                        yFract="0.78700244"
                        z3="2.79155"
                        zFract="0.12305128"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.00751"
                        xFract="0.00101407"
                        y3="25.2631"
                        yFract="0.94015526"
                        z3="3.93152"
                        zFract="0.17330106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00599"
                        xFract="0.00080883"
                        y3="14.23616"
                        yFract="0.52979249"
                        z3="1.03118"
                        zFract="0.04545433"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00605"
                        xFract="0.00081693"
                        y3="18.38815"
                        yFract="0.68430699"
                        z3="2.06891"
                        zFract="0.09119737"/>
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                        id="a7"
                        x3="0.00656"
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                        y3="22.52215"
                        yFract="0.838152"
                        z3="3.16329"
                        zFract="0.13943755"/>
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                        id="a8"
                        x3="0.00803"
                        xFract="0.00108429"
                        y3="26.63792"
                        yFract="0.99131859"
                        z3="4.30587"
                        zFract="0.18980238"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00624"
                        xFract="-0.00084258"
                        y3="2.25086"
                        yFract="0.08376477"
                        z3="1.31911"
                        zFract="0.05814625"/>
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                        id="a10"
                        x3="-0.00711"
                        xFract="-0.00096006"
                        y3="6.39781"
                        yFract="0.23809171"
                        z3="2.37296"
                        zFract="0.10459987"/>
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                        id="a11"
                        x3="-0.00836"
                        xFract="-0.00112884"
                        y3="10.49089"
                        yFract="0.3904139"
                        z3="3.59298"
                        zFract="0.15837825"/>
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                        id="a12"
                        x3="-0.00607"
                        xFract="-0.00081963"
                        y3="0.86965"
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                        z3="1.03496"
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               <formula concise="C246ClO12Ru">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
