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                        y3="3.44141858"
                        yFract="0.34076886"
                        z3="7.98384475"
                        zFract="0.34811506"/>
                  <atom elementType="C"
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                        x3="6.07856973"
                        xFract="0.75379375"
                        y3="4.6967074"
                        yFract="0.46506741"
                        z3="10.88178301"
                        zFract="0.47447222"/>
                  <atom elementType="C"
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                        y3="6.16395577"
                        yFract="0.61035417"
                        z3="10.51492757"
                        zFract="0.45847643"/>
                  <atom elementType="H"
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                        y3="4.06816423"
                        yFract="0.40282914"
                        z3="9.98463606"
                        zFract="0.43535443"/>
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                        y3="6.40747667"
                        yFract="0.63446758"
                        z3="9.75827278"
                        zFract="0.42548444"/>
                  <atom elementType="H"
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                        yFract="0.44099346"
                        z3="11.65624827"
                        zFract="0.50824079"/>
                  <atom elementType="H"
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                        yFract="0.6766713"
                        z3="11.37873967"
                        zFract="0.49614074"/>
                  <atom elementType="H"
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                        y3="6.65999191"
                        yFract="0.65947161"
                        z3="9.27947657"
                        zFract="0.40460776"/>
                  <atom elementType="H"
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                        y3="0.13810136"
                        yFract="0.01367478"
                        z3="9.3183643"
                        zFract="0.40630336"/>
                  <atom elementType="Cl"
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                        xFract="0.70685535"
                        y3="6.56474539"
                        yFract="0.65004031"
                        z3="9.72679885"
                        zFract="0.4241121"/>
                  <atom elementType="Cl"
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                        y3="4.33695136"
                        yFract="0.42944441"
                        z3="11.54287226"
                        zFract="0.50329732"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
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                  <bond atomRefs2="a2 a29" order="S"/>
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                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
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                  <bond atomRefs2="a5 a32" order="S"/>
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                  <bond atomRefs2="a5 a41" order="S"/>
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                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
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                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a51" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a21" order="S"/>
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                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a12 a66" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
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                  <bond atomRefs2="a15 a21" order="S"/>
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a70" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a58" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a71" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a72" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a63" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a19 a77" order="S"/>
                  <bond atomRefs2="a19 a73" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a78" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a20 a65" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a74" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a20 a77" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a78" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a75" order="S"/>
                  <bond atomRefs2="a21 a76" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a79" order="S"/>
                  <bond atomRefs2="a22 a61" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a71" order="S"/>
                  <bond atomRefs2="a23 a70" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a23 a80" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a79" order="S"/>
                  <bond atomRefs2="a24 a70" order="S"/>
                  <bond atomRefs2="a24 a80" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a67" order="S"/>
                  <bond atomRefs2="a25 a77" order="S"/>
                  <bond atomRefs2="a25 a80" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a71" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a26 a78" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a26 a72" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
                  <bond atomRefs2="a27 a72" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a78 a87" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a81 a90" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
               </bondArray>
               <formula concise="C2H6Ce27Cl2O53">
                  <atomArray count="2 6 27 2 53" elementType="C H Ce Cl O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4726.027599999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4Cl2.27Ce.2HO.51O/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:81,82,90,89;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;78;79;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;80/E:(1,2)(3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:90CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO3O3OO3O3OO1O1O1O4O4OO4O4OO3O3OOO3O1OO4O4OO4O4O3O4O3O4O4O4OO3O3O3O3OO4O4O3O4O4O3O1O1O1O1O3O4O3O3CCHHHHHHClCl/rB:s1;s2;s1;s1s2s4;s2s3s5;s4;s4s5s7;s5s6s8;s1s2s5;s2s3s6s10;s3s11;s4s5s8s10;s5s6s9s10s11s13;s6s11s12s14;s7s8s13;s8s9s13s14s16;s9s14s15s17;s10s13;s10s11s14s19;s11s12s15;s16;s16s17s22;s13s16s19s23;s13s14s17s19s20s23s24;s14s15s18s20s21;s17s18s23;s1s4s5;s2s5s6;s3s6;s4s7s8;s5s8s9;s6s9;s7;s8;s9;s1s2s5s10;s2s3s6s11;s3s12;s4s5s8s13;s5s6s9s14;s6s15;s7s8s16;s8s9s17;s9s18;s1s10;s2s10s11;s17;s12s15;s5s10s13s14;s6s11s14s15;s7s16;s8s13s16s17;s9s14s17s18;s10s13s19;s11s12s15s21;s13s16s24;s13s14s17s25;s10s11s14s20;s14s15s18s26;s16s22;s16s17s23;s17s18s27;s10s19s20;s11s20s21;s12s21;s13s19s24s25;s14s20s25s26;s15s21s26;s16s22s23s24;s17s23s25s27;s18s26s27;s19;s20;s21;s21;s19s20s25;s20s21s26;s22s24;s23s24s25;;s81;s81;s82;s81;s82;s78;s79;s82;s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">670.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">3 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0.0 0.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">1.0 0.0 0.0 0.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Cl 17Jan2003</array>
                  <array dictRef="cc:atomType" size="5">Ce O C H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">140.115 16.000 12.011 1.000 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.000 6.000 4.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">27 53 2 6 2</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">11.661299944 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-5.830649972 10.098981993 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.934499741</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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         </module>
      </module>
   </module>
</module>
