<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Jul11-2020 18:20:29</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
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                        id="a1"
                        x3="-7.3598"
                        y3="3.0635"
                        z3="3.4397"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.7906"
                        y3="8.4479"
                        z3="2.8891"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-3.5587"
                        y3="4.0307"
                        z3="3.8399"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.9901"
                        y3="1.9521"
                        z3="6.9292"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.6234"
                        y3="0.1402"
                        z3="1.2433"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.9992"
                        y3="6.9449"
                        z3="4.8987"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.8105"
                        y3="5.6053"
                        z3="1.1895"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.0257"
                        y3="-1.2368"
                        z3="-0.4073"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.6166"
                        y3="10.5917"
                        z3="1.0115"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-3.4084"
                        y3="9.9142"
                        z3="2.0602"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="-5.4110"
                        y3="-0.8303"
                        z3="0.1381"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="-5.3555"
                        y3="6.7630"
                        z3="3.2881"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="-6.1038"
                        y3="2.8536"
                        z3="1.9661"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.4018"
                        y3="6.4012"
                        z3="1.0102"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.3985"
                        y3="7.0766"
                        z3="5.1658"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.8314"
                        y3="8.6469"
                        z3="4.1997"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-4.9491"
                        y3="3.2336"
                        z3="0.3748"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="-2.8902"
                        y3="0.6439"
                        z3="2.8049"/>
                  <atom elementType="Mo"
                        id="a19"
                        x3="-0.5378"
                        y3="2.9669"
                        z3="4.7090"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-5.0827"
                        y3="0.7634"
                        z3="-0.9287"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.6937"
                        y3="0.6350"
                        z3="4.3034"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-3.5395"
                        y3="6.0820"
                        z3="3.8387"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-4.4830"
                        y3="2.3846"
                        z3="2.8908"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-2.3226"
                        y3="2.3524"
                        z3="3.9379"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-1.3213"
                        y3="-0.1798"
                        z3="2.9679"/>
                  <atom elementType="Mo"
                        id="a26"
                        x3="-1.5372"
                        y3="6.9312"
                        z3="4.4405"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-3.9333"
                        y3="-0.2094"
                        z3="3.9454"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.6258"
                        y3="8.5338"
                        z3="1.2400"/>
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                        id="a29"
                        x3="-4.1851"
                        y3="3.7883"
                        z3="5.4407"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.3354"
                        y3="2.3123"
                        z3="3.2540"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-6.9924"
                        y3="6.5573"
                        z3="2.3156"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-7.2427"
                        y3="4.2441"
                        z3="1.0149"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.2001"
                        y3="-0.0755"
                        z3="2.0143"/>
                  <atom elementType="O"
                        id="a34"
                        x3="0.8082"
                        y3="4.2505"
                        z3="5.0971"/>
                  <atom elementType="O"
                        id="a35"
                        x3="-6.7033"
                        y3="1.3190"
                        z3="1.4280"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-3.6587"
                        y3="10.6913"
                        z3="3.8470"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.0079"
                        y3="1.1160"
                        z3="5.3286"/>
                  <atom elementType="O"
                        id="a38"
                        x3="0.8874"
                        y3="-1.4579"
                        z3="4.5689"/>
                  <atom elementType="Mo"
                        id="a39"
                        x3="1.0447"
                        y3="0.1778"
                        z3="3.9625"/>
                  <atom elementType="O"
                        id="a40"
                        x3="-1.8664"
                        y3="11.0848"
                        z3="1.7762"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-5.6798"
                        y3="-1.4344"
                        z3="1.9799"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.1253"
                        y3="10.1666"
                        z3="4.4883"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-1.6755"
                        y3="4.6006"
                        z3="4.3467"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.0567"
                        y3="-1.0343"
                        z3="2.6405"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-1.1815"
                        y3="2.8467"
                        z3="6.5740"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-2.4696"
                        y3="6.6686"
                        z3="6.1629"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.2092"
                        y3="6.5608"
                        z3="2.5216"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-5.2759"
                        y3="4.6858"
                        z3="3.0463"/>
                  <atom elementType="O"
                        id="a49"
                        x3="-2.7990"
                        y3="4.3217"
                        z3="1.7204"/>
                  <atom elementType="O"
                        id="a50"
                        x3="-1.6157"
                        y3="2.0724"
                        z3="1.2553"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.3852"
                        y3="6.3487"
                        z3="6.0238"/>
                  <atom elementType="O"
                        id="a52"
                        x3="-4.4025"
                        y3="-2.0438"
                        z3="-0.6162"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.2239"
                        y3="3.9255"
                        z3="3.8898"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.0504"
                        y3="3.0001"
                        z3="1.3667"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.7828"
                        y3="2.1677"
                        z3="1.7803"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.8683"
                        y3="1.6007"
                        z3="-0.4276"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.0944"
                        y3="3.6564"
                        z3="0.6671"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.0836"
                        y3="4.9990"
                        z3="1.8396"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.7662"
                        y3="7.1525"
                        z3="0.9083"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-1.6630"
                        y3="7.2895"
                        z3="2.0060"/>
                  <atom elementType="H"
                        id="a61"
                        x3="0.2837"
                        y3="-0.2224"
                        z3="1.6888"/>
                  <atom elementType="H"
                        id="a62"
                        x3="0.5570"
                        y3="5.2269"
                        z3="5.2002"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-7.0904"
                        y3="5.6998"
                        z3="1.7780"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-6.7369"
                        y3="4.4461"
                        z3="0.1984"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.9473"
                        y3="11.9090"
                        z3="2.2998"/>
                  <atom elementType="H"
                        id="a66"
                        x3="0.6762"
                        y3="7.2162"
                        z3="4.2575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a66" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
               </bondArray>
               <formula concise="H19Mo9O38"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1471.437199999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;13;26;14;50;1;45;15;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:66nOOMoHO1O1HO1O1MoMoMoMoOOO1OMoMoOO1O3OO3O1MoO1O1O1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;s15;/rC:-7.3598,3.0635,3.4397;-4.7906,8.4479,2.8891;-3.5587,4.0307,3.8399;-.9901,1.9521,6.9292;-3.6234,.1402,1.2433;-5.9992,6.9449,4.8987;-3.8105,5.6053,1.1895;-7.0257,-1.2368,-.4073;-4.6166,10.5917,1.0115;-3.4084,9.9142,2.0602;-5.411,-.8303,.1381;-5.3555,6.763,3.2881;-6.1038,2.8536,1.9661;-4.4018,6.4012,1.0102;.3985,7.0766,5.1658;-1.8314,8.6469,4.1997;-4.9491,3.2336,.3748;-2.8902,.6439,2.8049;-.5378,2.9669,4.709;-5.0827,.7634,-.9287;2.6937,.635,4.3034;-3.5395,6.082,3.8387;-4.483,2.3846,2.8908;-2.3226,2.3524,3.9379;-1.3213,-.1798,2.9679;-1.5372,6.9312,4.4405;-3.9333,-.2094,3.9454;-2.6258,8.5338,1.24;-4.1851,3.7883,5.4407;.3354,2.3123,3.254;-6.9924,6.5573,2.3156;-7.2427,4.2441,1.0149;1.2001,-.0755,2.0143;.8082,4.2505,5.0971;-6.7033,1.319,1.428;-3.6587,10.6913,3.847;.0079,1.116,5.3286;.8874,-1.4579,4.5689;1.0447,.1778,3.9625;-1.8664,11.0848,1.7762;-5.6798,-1.4344,1.9799;-3.1253,10.1666,4.4883;-1.6755,4.6006,4.3467;-5.0567,-1.0343,2.6405;-1.1815,2.8467,6.574;-2.4696,6.6686,6.1629;-1.2092,6.5608,2.5216;-5.2759,4.6858,3.0463;-2.799,4.3217,1.7204;-1.6157,2.0724,1.2553;-3.3852,6.3487,6.0238;-4.4025,-2.0438,-.6162;-7.2239,3.9255,3.8898;-2.0504,3.0001,1.3667;-.7828,2.1677,1.7803;-4.8683,1.6007,-.4276;-4.0944,3.6564,.6671;-2.0836,4.999,1.8396;-3.7662,7.1525,.9083;-1.663,7.2895,2.006;.2837,-.2224,1.6888;.557,5.2269,5.2002;-7.0904,5.6998,1.778;-6.7369,4.4461,.1984;-1.9473,11.909,2.2998;.6762,7.2162,4.2575;/R:/0/N:39,18,10,26,12,13,19,3,33,21,38,5,25,27,36,40,9,28,15,46,47,16,31,6,1,17,32,35,34,45,30,49,29,37,2,23,43,24,22,48;11,20,41,8,52;14;50/E:(10,11)(12,13,14)(15,16)(17,18)(19,20,21)(25,26,27)(29,30);(2,3)(4,5);;/CRV:8.7,10.1,11.1,12.1,13.1,14.1,17.1,18.1,22.1,24.1,28.1,31.1,33.1,38.3,39.3,40.3;4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="255" startLine="253">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="259" startLine="257">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="268" startLine="261">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2020 18:20:28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2020 18:20:27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul11-2020 18:20:26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.31626278</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10277587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01404096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10277587</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01404096</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15819009</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03725499</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.34563"
                                 y3="3.07782"
                                 z3="3.446007"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.793674"
                                 y3="8.461364"
                                 z3="2.871037"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-3.547476"
                                 y3="4.044372"
                                 z3="3.823975"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.996372"
                                 y3="1.966778"
                                 z3="6.922238"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.626442"
                                 y3="0.12035"
                                 z3="1.259639"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.98415"
                                 y3="6.956675"
                                 z3="4.878848"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.839079"
                                 y3="5.621043"
                                 z3="1.129222"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.04177"
                                 y3="-1.239734"
                                 z3="-0.380192"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.640124"
                                 y3="10.627213"
                                 z3="1.016767"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.431013"
                                 y3="9.961528"
                                 z3="2.065639"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="-5.425058"
                                 y3="-0.850324"
                                 z3="0.169607"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-5.358214"
                                 y3="6.77574"
                                 z3="3.265047"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.101234"
                                 y3="2.863237"
                                 z3="1.964704"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.43713"
                                 y3="6.415362"
                                 z3="0.973297"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.337992"
                                 y3="6.918362"
                                 z3="5.156952"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.885183"
                                 y3="8.608146"
                                 z3="4.221404"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.961351"
                                 y3="3.236898"
                                 z3="0.362164"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.886348"
                                 y3="0.649156"
                                 z3="2.808289"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.524583"
                                 y3="2.97467"
                                 z3="4.702633"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.034884"
                                 y3="0.679758"
                                 z3="-0.967218"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.69546"
                                 y3="0.628655"
                                 z3="4.31219"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-3.534383"
                                 y3="6.10034"
                                 z3="3.818411"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-4.472344"
                                 y3="2.397363"
                                 z3="2.8841"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-2.310009"
                                 y3="2.371163"
                                 z3="3.925636"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.320494"
                                 y3="-0.177335"
                                 z3="2.978165"/>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="-1.562298"
                                 y3="6.926992"
                                 z3="4.446779"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-3.92707"
                                 y3="-0.180946"
                                 z3="3.965529"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.603859"
                                 y3="8.599701"
                                 z3="1.251184"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-4.166454"
                                 y3="3.814938"
                                 z3="5.425821"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="0.350111"
                                 y3="2.315014"
                                 z3="3.256309"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-6.995445"
                                 y3="6.56585"
                                 z3="2.303512"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-7.242679"
                                 y3="4.257716"
                                 z3="1.023885"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.206401"
                                 y3="-0.083771"
                                 z3="2.022665"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="0.845598"
                                 y3="4.241954"
                                 z3="5.114096"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-6.704245"
                                 y3="1.329985"
                                 z3="1.434985"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-3.703592"
                                 y3="10.6805"
                                 z3="3.872198"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.007273"
                                 y3="1.126965"
                                 z3="5.327361"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="0.882095"
                                 y3="-1.45413"
                                 z3="4.581912"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="1.047457"
                                 y3="0.176107"
                                 z3="3.968516"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="-1.907452"
                                 y3="11.159463"
                                 z3="1.819546"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-5.738717"
                                 y3="-1.357797"
                                 z3="2.033208"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.174344"
                                 y3="10.147621"
                                 z3="4.510849"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.661978"
                                 y3="4.615747"
                                 z3="4.330172"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.113374"
                                 y3="-0.948079"
                                 z3="2.685241"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-1.177846"
                                 y3="2.861681"
                                 z3="6.560878"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-2.460395"
                                 y3="6.630159"
                                 z3="6.146734"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.227216"
                                 y3="6.617545"
                                 z3="2.552211"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-5.263777"
                                 y3="4.699313"
                                 z3="3.03519"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-2.797812"
                                 y3="4.309195"
                                 z3="1.698161"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-1.603919"
                                 y3="2.020256"
                                 z3="1.213015"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.34082"
                                 y3="6.199168"
                                 z3="6.052069"/>
                           <atom elementType="O"
                                 id="a52"
                                 x3="-4.439751"
                                 y3="-2.12481"
                                 z3="-0.50949"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.214953"
                                 y3="3.942161"
                                 z3="3.893454"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.018369"
                                 y3="2.956731"
                                 z3="1.29607"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.761541"
                                 y3="2.116637"
                                 z3="1.72102"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.799801"
                                 y3="1.533387"
                                 z3="-0.506205"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.104206"
                                 y3="3.66224"
                                 z3="0.63725"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.047657"
                                 y3="4.943094"
                                 z3="1.786052"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.810871"
                                 y3="7.170329"
                                 z3="0.845696"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.643633"
                                 y3="7.375928"
                                 z3="2.028185"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="0.29142"
                                 y3="-0.234695"
                                 z3="1.694641"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="0.659667"
                                 y3="5.20633"
                                 z3="5.281163"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-7.096255"
                                 y3="5.709349"
                                 z3="1.760476"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-6.747027"
                                 y3="4.456672"
                                 z3="0.200045"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.009333"
                                 y3="11.977573"
                                 z3="2.349878"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="0.792241"
                                 y3="7.18563"
                                 z3="4.312335"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a47 a60" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.33660731</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05417315</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00776082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.05417315</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00776082</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28729355</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.05484493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="3.102335"
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                                 y3="9.979326"
                                 z3="2.052522"/>
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                                 y3="-0.901477"
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                                 y3="6.7923"
                                 z3="3.240052"/>
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                                 x3="-6.098248"
                                 y3="2.880904"
                                 z3="1.943685"/>
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                                 z3="0.959629"/>
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                                 y3="6.867211"
                                 z3="5.174134"/>
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                                 id="a16"
                                 x3="-1.902932"
                                 y3="8.600748"
                                 z3="4.236207"/>
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                                 id="a17"
                                 x3="-4.948804"
                                 y3="3.246069"
                                 z3="0.346589"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.89568"
                                 y3="0.659154"
                                 z3="2.804029"/>
                           <atom elementType="Mo"
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                                 x3="-0.529665"
                                 y3="2.977437"
                                 z3="4.70095"/>
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                                 x3="-5.25899"
                                 y3="0.771816"
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                                 x3="-3.531241"
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                                 x3="-1.330964"
                                 y3="-0.169418"
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                                 x3="-1.574081"
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                                 x3="-3.935214"
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                                 z3="1.252948"/>
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                                 x3="0.863921"
                                 y3="-1.454798"
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                                 x3="-3.188078"
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                                 y3="-1.235372"
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                                 z3="1.212871"/>
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.33801820</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15187374</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="1.97953"/>
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                                 x3="-4.975048"
                                 y3="3.240311"
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                                 id="a18"
                                 x3="-2.90391"
                                 y3="0.659395"
                                 z3="2.821903"/>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.34434742</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00476604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13974455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="1.973349"/>
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                                 x3="-4.960324"
                                 y3="3.212914"
                                 z3="0.367579"/>
                           <atom elementType="Mo"
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                                 x3="-2.891938"
                                 y3="0.65018"
                                 z3="2.825494"/>
                           <atom elementType="Mo"
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                                 x3="-0.510514"
                                 y3="2.976222"
                                 z3="4.688629"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.34760611</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01991491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01991491</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336454</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15293919</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.02744277</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="3.434231"/>
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                                 y3="9.977789"
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                                 y3="-0.827108"
                                 z3="0.201085"/>
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                                 id="a12"
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                                 y3="6.783592"
                                 z3="3.231349"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.082329"
                                 y3="2.860962"
                                 z3="1.957273"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.353838"
                                 y3="6.417939"
                                 z3="0.977312"/>
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                                 x3="0.170154"
                                 y3="6.822587"
                                 z3="5.192344"/>
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                                 id="a16"
                                 x3="-2.010045"
                                 y3="8.5907"
                                 z3="4.288744"/>
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                                 id="a17"
                                 x3="-4.94232"
                                 y3="3.211949"
                                 z3="0.355078"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.888316"
                                 y3="0.645081"
                                 z3="2.823979"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.499505"
                                 y3="2.975204"
                                 z3="4.673182"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.076018"
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                                 x3="-3.512923"
                                 y3="6.120022"
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                                 x3="-1.324346"
                                 y3="-0.186192"
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                                 x3="-1.61912"
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                                 z3="4.477927"/>
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                                 x3="-3.918214"
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                                 x3="-2.588843"
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                                 y3="-1.459958"
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                                 x3="1.050332"
                                 y3="0.162604"
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                                 x3="-3.292557"
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                                 x3="-5.11746"
                                 y3="-0.936974"
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                                 x3="-1.150805"
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                                 x3="-3.172818"
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.34984639</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01792163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01792163</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294263</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12841407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.02071573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="3.102703"
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                                 y3="-0.854252"
                                 z3="0.206416"/>
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                                 x3="-5.353598"
                                 y3="6.793164"
                                 z3="3.220193"/>
                           <atom elementType="Mo"
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                                 x3="-6.085367"
                                 y3="2.866504"
                                 z3="1.958369"/>
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                                 x3="-4.349829"
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                                 z3="0.966408"/>
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                                 z3="5.20504"/>
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                                 x3="-2.050638"
                                 y3="8.59582"
                                 z3="4.32415"/>
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                                 id="a17"
                                 x3="-4.953106"
                                 y3="3.207929"
                                 z3="0.34981"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.897726"
                                 y3="0.643576"
                                 z3="2.829037"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.496079"
                                 y3="2.97586"
                                 z3="4.657192"/>
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                                 x3="-5.07891"
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                                 y3="6.12756"
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                                 x3="-1.631942"
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                                 y3="-1.46236"
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                                 id="a55"
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;13;26;14;50;1;45;15;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:66nOOMoHO1O1HO1O1MoMoMoMoOOO1OMoMoOO1O3OO3O1MoO1O1O1O1OOOOO1OOO1MoOOHO3HOOOO3OOHO1HHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19s26;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;s15;/rC:-7.3232,3.1027,3.4394;-4.7984,8.4737,2.8121;-3.5198,4.0647,3.7951;-.9799,2.0048,6.8991;-3.6612,.0974,1.2993;-5.9809,6.9783,4.8323;-3.7632,5.632,1.1356;-7.0929,-1.2195,-.3272;-4.636,10.5913,.8949;-3.4489,9.9927,2.01;-5.466,-.8543,.2064;-5.3536,6.7932,3.2202;-6.0854,2.8665,1.9584;-4.3498,6.4333,.9664;.1416,6.8366,5.205;-2.0506,8.5958,4.3242;-4.9531,3.2079,.3498;-2.8977,.6436,2.829;-.4961,2.9759,4.6572;-5.0789,.6948,-.9066;2.6968,.6041,4.2562;-3.502,6.1276,3.7954;-4.4545,2.4151,2.8863;-2.2939,2.393,3.9038;-1.3349,-.1907,2.9878;-1.6319,6.9253,4.4862;-3.9257,-.1514,4.0187;-2.5689,8.6138,1.2855;-4.114,3.8822,5.4181;.3566,2.3012,3.2086;-6.975,6.5684,2.2545;-7.2278,4.2584,1.0103;1.1768,-.1274,1.9935;.8829,4.2228,5.049;-6.6937,1.3285,1.4503;-3.7919,10.7336,3.7902;.0202,1.1389,5.2923;.8736,-1.4624,4.5774;1.0434,.1557,3.935;-1.948,11.2153,1.7866;-5.7653,-1.3774,2.0682;-3.3321,10.2044,4.4821;-1.6264,4.6508,4.2881;-5.1244,-.9817,2.7095;-1.1467,2.8925,6.5151;-2.4375,6.4902,6.167;-1.2055,6.7219,2.6353;-5.231,4.7183,3.0107;-2.7831,4.3317,1.6631;-1.6226,2.001,1.219;-3.0717,5.7448,6.2537;-4.4982,-2.124,-.5046;-7.2074,3.9725,3.8794;-2.0462,2.9289,1.3023;-.7742,2.1074,1.7131;-4.8273,1.5389,-.4396;-4.0984,3.6523,.6063;-2.0143,4.9425,1.7023;-3.7155,7.1815,.8567;-1.5934,7.4825,2.0898;.2605,-.2934,1.6771;.6797,5.1788,5.2586;-7.0799,5.6991,1.7211;-6.747,4.437,.1734;-2.0862,12.0562,2.271;.8522,7.3162,4.7257;/R:/0/N:39,18,10,12,13,26,19,3,33,21,38,5,25,27,36,40,9,28,31,6,1,17,32,35,15,46,47,16,34,45,30,49,29,37,2,23,24,48,22,43;11,20,41,8,52;14;50/E:(10,11)(12,13,14)(15,16)(17,18)(21,22,23)(25,26,27)(29,30);(2,3)(4,5);;/CRV:8.7,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,24.1,28.1,31.1,33.1,37.3,38.3,39.3,40.3;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35151361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02464700</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02464700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340142</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18111386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.03119768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="-7.324589"
                                 y3="3.118262"
                                 z3="3.423459"/>
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                                 y3="4.071527"
                                 z3="3.778606"/>
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                                 z3="6.888715"/>
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                                 z3="4.803739"/>
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                                 y3="10.5879"
                                 z3="0.866216"/>
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                                 x3="-3.431705"
                                 y3="10.006068"
                                 z3="2.011031"/>
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                                 x3="-5.478055"
                                 y3="-0.890114"
                                 z3="0.234859"/>
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                                 id="a12"
                                 x3="-5.347786"
                                 y3="6.801867"
                                 z3="3.195835"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.08427"
                                 y3="2.867128"
                                 z3="1.948067"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.312376"
                                 y3="6.439331"
                                 z3="0.958938"/>
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                                 id="a15"
                                 x3="0.108167"
                                 y3="6.845854"
                                 z3="5.242106"/>
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                                 id="a16"
                                 x3="-2.114568"
                                 y3="8.592116"
                                 z3="4.388785"/>
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                                 id="a17"
                                 x3="-4.941198"
                                 y3="3.192697"
                                 z3="0.344647"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.908282"
                                 y3="0.644546"
                                 z3="2.829158"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.492489"
                                 y3="2.979969"
                                 z3="4.63255"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.128649"
                                 y3="0.65822"
                                 z3="-0.890792"/>
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                                 y3="0.603822"
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                                 x3="-3.491784"
                                 y3="6.133975"
                                 z3="3.778859"/>
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                                 x3="-4.457456"
                                 y3="2.419892"
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                                 y3="2.39981"
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                                 id="a25"
                                 x3="-1.342321"
                                 y3="-0.186538"
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                                 x3="-1.656524"
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                                 z3="4.50751"/>
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                                 x3="-3.930106"
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                                 id="a28"
                                 x3="-2.532249"
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                                 z3="1.313003"/>
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                                 id="a29"
                                 x3="-4.094303"
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                                 x3="-6.963545"
                                 y3="6.576046"
                                 z3="2.22174"/>
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                                 id="a32"
                                 x3="-7.219733"
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                                 z3="0.98709"/>
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                                 y3="1.149602"
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                                 id="a38"
                                 x3="0.871145"
                                 y3="-1.45842"
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                                 x3="1.039553"
                                 y3="0.154181"
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                                 x3="-5.749114"
                                 y3="-1.403631"
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                                 x3="-3.394118"
                                 y3="10.222942"
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                                 x3="-5.101511"
                                 y3="-0.997061"
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                                 id="a45"
                                 x3="-1.13954"
                                 y3="2.912335"
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                                 x3="-2.435595"
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                                 x3="-5.223213"
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                                 x3="-1.66779"
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                                 z3="1.214074"/>
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                                 x3="-2.920513"
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                                 z3="6.318204"/>
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                                 x3="-2.099551"
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                                 z3="1.301079"/>
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                                 id="a55"
                                 x3="-0.815777"
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                                 id="a56"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35277426</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02897164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00380076</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00380076</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06376345</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01593737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="0.246426"/>
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                                 y3="6.807747"
                                 z3="3.186489"/>
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                                 y3="2.869603"
                                 z3="1.94114"/>
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                                 y3="6.451036"
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                                 y3="8.592708"
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                                 x3="-4.944537"
                                 y3="3.193417"
                                 z3="0.33677"/>
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                                 id="a18"
                                 x3="-2.916519"
                                 y3="0.643141"
                                 z3="2.835664"/>
                           <atom elementType="Mo"
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                                 x3="-0.49274"
                                 y3="2.987322"
                                 z3="4.616896"/>
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                                 x3="-3.491521"
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                                 x3="-1.35255"
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                                 x3="-3.419995"
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                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35364198</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02214059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.02214059</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281675</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07144772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="3.11317"
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                                 z3="0.888549"/>
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                                 z3="2.042177"/>
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                                 y3="-0.868702"
                                 z3="0.241945"/>
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                                 y3="6.798602"
                                 z3="3.179061"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.08502"
                                 y3="2.855821"
                                 z3="1.942006"/>
                           <atom elementType="O"
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                                 x3="-4.324467"
                                 y3="6.449921"
                                 z3="0.938566"/>
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                                 y3="6.864176"
                                 z3="5.245366"/>
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                                 id="a16"
                                 x3="-2.139937"
                                 y3="8.582184"
                                 z3="4.440028"/>
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                                 id="a17"
                                 x3="-4.943562"
                                 y3="3.179677"
                                 z3="0.337279"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.913651"
                                 y3="0.640903"
                                 z3="2.843606"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.489261"
                                 y3="2.989596"
                                 z3="4.614229"/>
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                                 id="a20"
                                 x3="-5.112418"
                                 y3="0.677665"
                                 z3="-0.876989"/>
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                                 x3="-1.349621"
                                 y3="-0.190819"
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                                 x3="0.870927"
                                 y3="-1.448545"
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                                 x3="-5.127923"
                                 y3="-1.014511"
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                                 x3="-1.122902"
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                                 x3="-2.055916"
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                                 id="a55"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35424988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00967122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00967122</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187802</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08911245</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01850626</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
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                                 y3="3.130514"
                                 z3="3.414821"/>
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                                 y3="8.497591"
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                                 z3="3.758085"/>
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                                 z3="6.8972"/>
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                                 z3="0.907107"/>
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                                 y3="10.02772"
                                 z3="2.061892"/>
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                                 y3="-0.922825"
                                 z3="0.251307"/>
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                                 x3="-5.354003"
                                 y3="6.809707"
                                 z3="3.169173"/>
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                                 id="a13"
                                 x3="-6.091741"
                                 y3="2.867344"
                                 z3="1.936052"/>
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                                 x3="-4.300243"
                                 y3="6.480089"
                                 z3="0.937897"/>
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                                 z3="5.246405"/>
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                                 id="a16"
                                 x3="-2.152335"
                                 y3="8.572938"
                                 z3="4.470843"/>
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                                 id="a17"
                                 x3="-4.950237"
                                 y3="3.188335"
                                 z3="0.331205"/>
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                                 id="a18"
                                 x3="-2.926555"
                                 y3="0.644475"
                                 z3="2.848316"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.490503"
                                 y3="2.994482"
                                 z3="4.600366"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.119116"
                                 y3="0.623608"
                                 z3="-0.875112"/>
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                                 y3="0.598554"
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                                 x3="-3.496137"
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                                 x3="-1.363772"
                                 y3="-0.187134"
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                                 x3="-1.679806"
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                                 z3="4.518383"/>
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                                 x3="-3.95717"
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                                 x3="-2.52019"
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                                 x3="-4.06826"
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                                 x3="-7.227829"
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                                 y3="-1.446124"
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                                 y3="-1.067483"
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                                 x3="-2.819884"
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                                 x3="-2.081294"
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                                 id="a55"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35495046</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01295323</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181842</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15500852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="3.149009"
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                                 y3="6.818892"
                                 z3="3.157117"/>
                           <atom elementType="Mo"
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                                 x3="-6.093251"
                                 y3="2.870596"
                                 z3="1.929191"/>
                           <atom elementType="O"
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                                 x3="-4.276918"
                                 y3="6.47601"
                                 z3="0.94025"/>
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                                 x3="-2.195078"
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                                 z3="4.518675"/>
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                                 x3="-4.941832"
                                 y3="3.180804"
                                 z3="0.331362"/>
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                                 x3="-2.943003"
                                 y3="0.644466"
                                 z3="2.861483"/>
                           <atom elementType="Mo"
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                                 x3="-0.487369"
                                 y3="2.997703"
                                 z3="4.57771"/>
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                                 x3="-5.101855"
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                                 y3="-1.447739"
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                                 y3="-1.072908"
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                        <bondArray>
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
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                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35559581</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 z3="1.914903"/>
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                                 z3="2.873558"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(2(12,13)14)8(32,33)36-5(21,22,23,24)38(8)4(19,20,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19,21-23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35641064</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29914330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-0.961883"
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                                 z3="1.888497"/>
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                                 x3="-4.912933"
                                 y3="3.170639"
                                 z3="0.312956"/>
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                                 x3="-2.973263"
                                 y3="0.631503"
                                 z3="2.88202"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35768346</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-0.986251"
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                                 y3="6.818569"
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                                 x3="-6.078048"
                                 y3="2.855637"
                                 z3="1.858769"/>
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                                 x3="-2.35998"
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                                 x3="-4.89682"
                                 y3="3.167968"
                                 z3="0.296204"/>
                           <atom elementType="Mo"
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                                 x3="-2.989305"
                                 y3="0.624484"
                                 z3="2.889207"/>
                           <atom elementType="Mo"
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                                 x3="-0.476321"
                                 y3="3.000157"
                                 z3="4.494267"/>
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                                 z3="-0.938074"/>
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                                 x3="-3.460075"
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.35872710</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01692387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352762</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12147383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="3.138584"
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                                 y3="-1.000466"
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                                 z3="1.838112"/>
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                                 id="a17"
                                 x3="-4.89122"
                                 y3="3.184363"
                                 z3="0.280203"/>
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                                 id="a18"
                                 x3="-2.978742"
                                 y3="0.627725"
                                 z3="2.874356"/>
                           <atom elementType="Mo"
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                                 x3="-0.474428"
                                 y3="3.013191"
                                 z3="4.48639"/>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
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                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36034236</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30354325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36183867</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01753491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01753491</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06848709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01796953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="-7.272177"
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                                 z3="3.250599"/>
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                                 z3="2.85368"/>
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                                 z3="3.608229"/>
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                                 z3="6.944014"/>
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                                 y3="10.769446"
                                 z3="1.122344"/>
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                                 x3="-3.52674"
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                                 z3="2.313632"/>
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                                 x3="-5.551928"
                                 y3="-1.080162"
                                 z3="0.364894"/>
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                                 x3="-5.376539"
                                 y3="6.810022"
                                 z3="3.076156"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.06327"
                                 y3="2.863437"
                                 z3="1.759489"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.142553"
                                 y3="6.634664"
                                 z3="0.93434"/>
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                                 x3="0.190035"
                                 y3="6.790544"
                                 z3="5.07593"/>
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                                 id="a16"
                                 x3="-2.356056"
                                 y3="8.463584"
                                 z3="4.848965"/>
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                                 id="a17"
                                 x3="-4.883382"
                                 y3="3.190484"
                                 z3="0.216059"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.99289"
                                 y3="0.618383"
                                 z3="2.854918"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.468293"
                                 y3="3.025805"
                                 z3="4.41562"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.07678"
                                 y3="0.327952"
                                 z3="-0.906506"/>
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                                 x3="2.600649"
                                 y3="0.478069"
                                 z3="4.370547"/>
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                                 x3="-3.461586"
                                 y3="6.203839"
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                                 id="a23"
                                 x3="-4.463627"
                                 y3="2.417847"
                                 z3="2.779491"/>
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                                 y3="2.418656"
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                                 x3="-1.431932"
                                 y3="-0.18751"
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                                 x3="-1.762489"
                                 y3="6.859673"
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                                 x3="-4.063107"
                                 y3="-0.055232"
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                                 x3="-4.025911"
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                                 x3="-7.199261"
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                                 x3="0.006154"
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                                 z3="5.344869"/>
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                                 x3="0.664577"
                                 y3="-1.402978"
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                                 x3="0.92421"
                                 y3="0.083231"
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                                 x3="-5.910218"
                                 y3="-1.388175"
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                                 x3="-3.766443"
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                                 y3="-0.978567"
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                                 y3="3.41945"
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                                 id="a46"
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                                 x3="-1.748247"
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                                 id="a55"
                                 x3="-0.879644"
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                                 id="a56"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a13" order="S"/>
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                           <bond atomRefs2="a6 a12" order="S"/>
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36405159</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36504811</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01326796</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04136007</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="-1.138855"
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                                 z3="1.70026"/>
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                                 id="a17"
                                 x3="-4.879863"
                                 y3="3.203249"
                                 z3="0.163409"/>
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                                 id="a18"
                                 x3="-3.000185"
                                 y3="0.618729"
                                 z3="2.839445"/>
                           <atom elementType="Mo"
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                                 x3="-0.45905"
                                 y3="3.036269"
                                 z3="4.377374"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38(2(12,13)14)8(32,33,36-4(19,20,21)22)37-5(23,24,35-3(15,16,17)18)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,15-16,19-21,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36577838</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="3.201013"
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                                 y3="0.617305"
                                 z3="2.839307"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38-4(20,21,22)37(3(16,17,18)19)8(38,32,33)36-5(23,24,35-2(12,13,14)15)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,12-13,16-18,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36628059</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00928229</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00928229</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165259</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03296570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="3.144466"
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                                 z3="2.385454"/>
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                                 y3="-1.152236"
                                 z3="0.425542"/>
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                                 z3="3.055632"/>
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                                 z3="1.695163"/>
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                                 x3="-4.878845"
                                 y3="3.211128"
                                 z3="0.161699"/>
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                                 x3="-3.009479"
                                 y3="0.616921"
                                 z3="2.840605"/>
                           <atom elementType="Mo"
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                                 y3="3.039776"
                                 z3="4.359198"/>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
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                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a33 a61" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38-4(20,21,22)37(3(16,17,18)19)8(38,32,33)36-5(23,24,35-2(12,13,14)15)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,12-13,16-18,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36668082</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118440</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563903</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118440</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07042636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="2.359214"/>
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                                 y3="-1.144759"
                                 z3="0.399209"/>
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                                 z3="3.070238"/>
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                                 x3="-6.040802"
                                 y3="2.873789"
                                 z3="1.705457"/>
                           <atom elementType="O"
                                 id="a14"
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                                 z3="0.964651"/>
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                                 z3="5.039572"/>
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                                 y3="8.42883"
                                 z3="4.969337"/>
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                                 id="a17"
                                 x3="-4.880831"
                                 y3="3.239867"
                                 z3="0.178683"/>
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                                 id="a18"
                                 x3="-3.013669"
                                 y3="0.618336"
                                 z3="2.834746"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.45129"
                                 y3="3.038343"
                                 z3="4.361544"/>
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                                 id="a20"
                                 x3="-5.084908"
                                 y3="0.200959"
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                                 x3="-3.464614"
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                                 x3="-1.448003"
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a48" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38-4(20,21,22)37(3(16,17,18)19)8(38,32,33)36-5(23,24,35-2(12,13,14)15)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,12-13,16-18,23,25-27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36698074</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)38-4(20,21,22)37(3(16,17,18)19)8(38,32,33)36-5(23,24,35-2(12,13,14)15)39(8)6(25,26,27,28)40(7)8;2-1(3,4)5;;/h9,12-13,16-18,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36728718</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 z3="1.682461"/>
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                                 x3="-4.874534"
                                 y3="3.286217"
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                                 x3="-3.01522"
                                 y3="0.622934"
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36771258</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00682006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18602803</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="3.225824"/>
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                                 y3="-1.222749"
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                                 z3="1.645887"/>
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                                 id="a17"
                                 x3="-4.859893"
                                 y3="3.337062"
                                 z3="0.149025"/>
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                                 id="a18"
                                 x3="-3.017366"
                                 y3="0.628486"
                                 z3="2.773447"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.438989"
                                 y3="3.037526"
                                 z3="4.346257"/>
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                                 x3="-5.157048"
                                 y3="0.042085"
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a12 a48" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a32 a64" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36839980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20240208</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-1.273746"
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                                 z3="1.597345"/>
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                                 x3="-4.840404"
                                 y3="3.382387"
                                 z3="0.116719"/>
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                                 x3="-3.020341"
                                 y3="0.631366"
                                 z3="2.765292"/>
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                                 z3="4.338577"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36922783</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="3.401235"
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36993458</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-4.783352"
                                 y3="3.493574"
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                                 x3="-3.050877"
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37042338</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-3.04847"
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37079641</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-3.059671"
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                           <bond atomRefs2="a13 a35" order="S"/>
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37082293</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="3.530203"
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37106672</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-3.063318"
                                 y3="0.648786"
                                 z3="2.792255"/>
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                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH13Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(3(16,17,18)19)5(24,25,26)40(7)8)36-6(27,28,35-2(12,13,14)15)39(8)4(20,21,22)23;2-1(3,4)5;;/h9,12-13,16-18,20-22,27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37114603</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 x3="-4.792985"
                                 y3="3.525052"
                                 z3="0.125953"/>
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                                 x3="-3.064734"
                                 y3="0.650996"
                                 z3="2.784856"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a32 a64" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37146397</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a32 a64" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37191650</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37231412</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="3.509974"
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37234810</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="3.504015"
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                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
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                           <bond atomRefs2="a26 a47" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37234743</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-4.800395"
                                 y3="3.498293"
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                                 x3="-3.052118"
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a66" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37241397</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a19 a24" order="S"/>
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                        <formula concise="H19Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;13;26;14;50;1;45;15;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:66nOO1MoHO1O1HO1O1MoMoMoMoOOO1OMoMoOO1O3O3O3O1MoO1O1O1O1OOOOO1OOO1MoOOHOHOOOOOOHO1HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;s15;/rC:-7.1553,3.1048,3.1293;-4.8584,8.5537,3.0853;-3.4874,4.0681,3.6009;-.8462,2.7884,6.9883;-3.7546,-.1002,1.2934;-6.0975,6.7331,4.7587;-3.5384,5.924,1.1752;-7.1325,-1.7337,-.1257;-4.9926,10.7168,1.4107;-3.5259,10.3674,2.2734;-5.5468,-1.3516,.4963;-5.3741,6.8488,3.1779;-5.9915,2.9828,1.5662;-4.1115,6.7491,1.0901;.1672,6.6556,5.2502;-2.3978,8.3767,5.3041;-4.8005,3.5039,.1376;-3.052,.6579,2.7702;-.4536,3.012,4.3663;-4.9812,-.1999,-.9877;2.4764,.3793,4.3515;-3.4507,6.1973,3.8842;-4.406,2.4558,2.614;-2.2965,2.4051,3.7275;-1.4786,-.1317,3.0744;-1.829,6.8144,4.8015;-4.1114,.001,4.0159;-2.5981,9.0178,1.5966;-4.1008,3.8503,5.2019;.334,2.1936,2.974;-6.8825,6.7541,2.0345;-7.1942,4.4534,.8167;.9977,-.5013,2.1639;.9481,4.2728,4.5611;-6.6445,1.5224,.9255;-3.5748,10.6685,4.1735;-.0986,1.3098,5.2699;.4823,-1.4623,4.8831;.7982,.035,4.0437;-2.4026,11.8411,1.7726;-6.0195,-1.201,2.3719;-3.2084,9.8941,4.6811;-1.5846,4.6449,3.9746;-5.3442,-.7914,2.9804;-1.0846,3.4248,6.2869;-1.9706,5.832,6.4143;-.9404,7.2939,3.1013;-5.1079,4.8076,2.7776;-2.7313,4.4514,1.4714;-1.8221,1.9268,1.0383;-1.5852,4.8663,6.4648;-4.6224,-2.8277,.3499;-6.9549,3.9023,3.6658;-2.1765,2.8709,1.1099;-.9354,1.9955,1.4653;-4.2028,.3105,-.6739;-3.9867,4.0113,.4535;-1.8362,4.8433,1.4422;-3.4871,7.5165,1.116;-1.5179,7.9358,2.6053;.0903,-.6236,1.8075;.6649,5.1969,4.9255;-7.0317,5.8474,1.5693;-6.8051,4.6977,-.0497;-2.8945,12.6536,1.528;.6091,7.1223,4.5073;/R:/0/N:39,26,13,12,18,19,3,33,21,38,15,46,47,16,1,17,32,35,31,2,6,5,25,27,34,45,30,49,29,37,48,43,22,23,24;11,20,41,8,52;10,36,40,9,28;14;50/E:(9,10)(11,12,13)(15,16,17)(20,21)(22,23,24)(25,26);2*(2,3)(4,5);;/CRV:7.7,9.1,10.1,14.1,18.1,20.1,21.1,22.1,23.1,24.1,27.1,29.1,33.3,34.3,35.3;2*4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37243956</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079406</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018867</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00696869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232613</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="66">15.99491400 15.99491400 97.90540600 1.00782500 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">41828.6444 77459.1369 107839.5234</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">47.806</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">41.076</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">212.988</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">301.870</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">231.095</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">232.872</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">212.049</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">218.010</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">8.513575</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="192">-138.272 -122.297 -117.717 -100.007 -91.228 -86.797 -83.260 -71.823 -57.280 -53.537 -41.935 -13.228 19.139 42.954 50.852 56.209 63.920 70.708 77.648 87.387 91.618 94.919 101.942 104.223 105.673 107.698 118.224 119.722 124.683 127.671 131.807 137.968 139.950 141.835 146.898 150.246 152.906 155.711 157.904 164.649 166.889 170.899 173.506 178.792 183.669 183.843 188.705 190.432 199.964 200.897 203.375 213.885 216.117 218.583 223.951 225.507 229.671 231.505 232.376 234.782 237.286 239.440 242.687 247.135 250.841 251.831 255.164 256.090 258.390 261.040 263.569 267.956 268.981 274.415 276.436 281.479 282.547 284.453 285.312 290.879 292.531 301.022 306.433 308.180 310.543 312.780 317.664 323.223 331.993 336.985 338.119 344.741 346.936 354.244 361.271 362.787 391.605 400.786 406.607 423.089 439.113 458.460 473.700 478.265 484.787 491.334 501.736 504.226 509.206 514.739 522.766 539.845 560.188 564.464 569.194 576.282 580.335 587.187 595.461 604.050 606.386 606.861 614.100 617.885 620.587 634.243 636.060 647.628 653.134 659.844 675.617 685.179 700.488 710.829 713.670 730.810 734.382 740.576 745.180 753.794 774.847 801.637 811.142 822.666 829.941 832.695 838.815 855.968 863.435 871.883 881.152 885.859 894.078 898.314 902.807 906.426 908.221 915.223 926.857 930.150 935.400 939.097 953.017 961.884 963.916 967.153 967.927 1034.143 1066.182 1135.625 1173.714 1612.600 1648.019 2432.392 2581.899 2631.337 2965.303 2975.750 3100.615 3242.632 3287.698 3309.690 3390.026 3480.525 3577.821 3581.038 3587.235 3599.217 3618.056 3626.818 3655.862 3676.053</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.17H2O.21O/h;;;;;;;;;17*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-15/rH11Mo7O28.2H2MoO4.2H2O/c8-1(9,10)30-6(25,26,27)32-7(28,29,31-4(19,20,21)33(7)2(11,12,13)14)34(3(15,16,17)18)5(22,23,24)35(6)7;2*2-1(3,4)5;;/h8,11-13,15-17,19,25-26,28H;2*2-3H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;13;26;14;50;1;45;15;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:66nOO1MoHO1O1HO1O1MoMoMoMoOOO1OMoMoOO1O3O3O3O1MoO1O1O1O1OOOOO1OOO1MoOOHOHOOOOOOHO1HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;s15;/rC:-7.1553,3.1048,3.1293;-4.8584,8.5537,3.0853;-3.4874,4.0681,3.6009;-.8462,2.7884,6.9883;-3.7546,-.1002,1.2934;-6.0975,6.7331,4.7587;-3.5384,5.924,1.1752;-7.1325,-1.7337,-.1257;-4.9926,10.7168,1.4107;-3.5259,10.3674,2.2734;-5.5468,-1.3516,.4963;-5.3741,6.8488,3.1779;-5.9915,2.9828,1.5662;-4.1115,6.7491,1.0901;.1672,6.6556,5.2502;-2.3978,8.3767,5.3041;-4.8005,3.5039,.1376;-3.052,.6579,2.7702;-.4536,3.012,4.3663;-4.9812,-.1999,-.9877;2.4764,.3793,4.3515;-3.4507,6.1973,3.8842;-4.406,2.4558,2.614;-2.2965,2.4051,3.7275;-1.4786,-.1317,3.0744;-1.829,6.8144,4.8015;-4.1114,.001,4.0159;-2.5981,9.0178,1.5966;-4.1008,3.8503,5.2019;.334,2.1936,2.974;-6.8825,6.7541,2.0345;-7.1942,4.4534,.8167;.9977,-.5013,2.1639;.9481,4.2728,4.5611;-6.6445,1.5224,.9255;-3.5748,10.6685,4.1735;-.0986,1.3098,5.2699;.4823,-1.4623,4.8831;.7982,.035,4.0437;-2.4026,11.8411,1.7726;-6.0195,-1.201,2.3719;-3.2084,9.8941,4.6811;-1.5846,4.6449,3.9746;-5.3442,-.7914,2.9804;-1.0846,3.4248,6.2869;-1.9706,5.832,6.4143;-.9404,7.2939,3.1013;-5.1079,4.8076,2.7776;-2.7313,4.4514,1.4714;-1.8221,1.9268,1.0383;-1.5852,4.8663,6.4648;-4.6224,-2.8277,.3499;-6.9549,3.9023,3.6658;-2.1765,2.8709,1.1099;-.9354,1.9955,1.4653;-4.2028,.3105,-.6739;-3.9867,4.0113,.4535;-1.8362,4.8433,1.4422;-3.4871,7.5165,1.116;-1.5179,7.9358,2.6053;.0903,-.6236,1.8075;.6649,5.1969,4.9255;-7.0317,5.8474,1.5693;-6.8051,4.6977,-.0497;-2.8945,12.6536,1.528;.6091,7.1223,4.5073;/R:/0/N:39,26,13,12,18,19,3,33,21,38,15,46,47,16,1,17,32,35,31,2,6,5,25,27,34,45,30,49,29,37,48,43,22,23,24;11,20,41,8,52;10,36,40,9,28;14;50/E:(9,10)(11,12,13)(15,16,17)(20,21)(22,23,24)(25,26);2*(2,3)(4,5);;/CRV:7.7,9.1,10.1,14.1,18.1,20.1,21.1,22.1,23.1,24.1,27.1,29.1,33.3,34.3,35.3;2*4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-7.069 -7.041 -7.025 -7.004 -6.984 -6.974 -6.944 -6.929 -6.882 -6.835 -4.472 -4.284 -4.229 -4.009 -3.963 -3.921 -3.840 -3.718 -3.665 -3.573</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000042166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00030861688913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00021083277146</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="66">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 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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">-0.7439 -0.8398 2.8725 0.2768 -0.9280 -0.7088 0.4050 -0.7170 -0.6834 2.3286 2.1911 2.4329 2.6085 -0.6843 -0.8262 -0.7392 -0.7772 2.4733 2.6215 -0.8053 -0.6993 -1.1009 -1.0879 -1.1200 -0.8844 2.5573 -0.7803 -0.8209 -0.6629 -0.8327 -0.8028 -0.8356 -0.7999 -0.7588 -0.6864 -0.7919 -0.9360 -0.7171 2.1332 -0.7752 -0.8061 0.3101 -1.0761 0.2861 -0.7766 -0.7320 -0.7829 -1.1071 -0.9060 -0.6978 0.3102 -0.7268 0.2973 0.3996 0.3412 0.3089 0.2723 0.2621 0.3110 0.2863 0.2969 0.3205 0.3241 0.3018 0.3206 0.3077</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="66">1.8887 1.9756 0.2292 0.6205 1.9715 1.9878 0.4484 1.9814 1.9901 0.0957 0.1214 0.2016 0.1787 1.8340 1.8881 1.9924 1.8806 0.1717 0.2114 1.8858 1.9850 1.9356 1.9426 1.9320 1.9790 0.1825 1.9868 1.9867 2.0028 1.9811 1.8825 1.8841 1.8842 1.8874 2.0034 1.8827 1.9563 1.9834 0.1936 1.8791 1.8734 0.5482 1.9495 0.5643 1.8650 1.8916 1.8804 1.9457 1.8755 1.8449 0.5100 1.9832 0.5913 0.4581 0.5461 0.5783 0.5621 0.6357 0.5578 0.5663 0.5867 0.5073 0.5041 0.5983 0.5802 0.5910</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="66">4.8282 4.8440 -0.5381 0.1027 4.9365 4.6984 0.1466 4.7140 4.6696 -0.0991 -0.0774 -0.2767 -0.3471 4.8169 4.9050 4.7224 4.8712 -0.2375 -0.3958 4.8920 4.6920 5.1415 5.1222 5.1618 4.8857 -0.3221 4.7695 4.8101 4.6338 4.8278 4.8968 4.9195 4.8884 4.8460 4.6571 4.8833 4.9564 4.7119 -0.1058 4.8700 4.9080 0.1418 5.1004 0.1496 4.8843 4.8161 4.8741 5.1371 4.9991 4.8180 0.1797 4.7222 0.1113 0.1423 0.1127 0.1128 0.1656 0.1023 0.1313 0.1474 0.1164 0.1722 0.1718 0.0999 0.0992 0.1014</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="66">0.0270 0.0202 3.4364 0.0000 0.0201 0.0226 0.0000 0.0216 0.0237 3.6747 3.7648 3.6421 3.5599 0.0334 0.0330 0.0244 0.0254 3.5925 3.5629 0.0275 0.0223 0.0238 0.0231 0.0261 0.0198 3.5823 0.0240 0.0241 0.0263 0.0239 0.0234 0.0320 0.0274 0.0255 0.0258 0.0259 0.0233 0.0218 3.7790 0.0261 0.0247 0.0000 0.0263 0.0000 0.0273 0.0242 0.0283 0.0244 0.0315 0.0348 0.0000 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="66">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="66">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="66">-0.568504 -0.915202 2.658162 0.104059 -0.942951 -0.810336 0.055230 -0.828844 -0.792191 2.605013 2.590141 2.635786 2.666481 -0.326678 -0.520301 -0.744945 -0.602808 2.612340 2.665892 -0.627867 -0.817009 -1.068647 -1.056848 -1.076765 -0.913860 2.665445 -0.781905 -0.755011 -0.729565 -0.867151 -0.644441 -0.530886 -0.625435 -0.621665 -0.779189 -0.612551 -0.990091 -0.834367 2.587339 -0.591934 -0.656882 0.071642 -1.026566 0.041289 -0.522218 -0.598363 -0.594923 -1.044161 -0.473390 -0.313527 0.070927 -0.856415 0.087079 0.055420 0.071614 0.074897 0.063941 0.081192 0.063745 0.045581 0.075119 0.059414 0.059519 0.089740 0.122435 0.084949</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="66">-0.751516 -0.697746 1.916130 0.343445 -0.717031 -0.664047 0.255690 -0.667303 -0.632178 1.950554 1.985080 1.959157 1.966232 -0.680965 -0.768121 -0.559662 -0.716346 1.899621 1.872662 -0.808051 -0.670799 -0.717599 -0.719988 -0.697823 -0.733479 1.929645 -0.662090 -0.595086 -0.588854 -0.660217 -0.746573 -0.768850 -0.808805 -0.712717 -0.579226 -0.741222 -0.738485 -0.696501 1.980142 -0.761461 -0.774937 0.331906 -0.635763 0.278437 -0.727662 -0.697097 -0.668302 -0.688625 -0.699484 -0.651964 0.311654 -0.710708 0.342579 0.242929 0.296053 0.359039 0.313574 0.309274 0.274207 0.219065 0.363859 0.334747 0.324073 0.378278 0.423115 0.356140</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="66">-0.763821 -0.801999 1.951537 0.363501 -0.747588 -0.680028 0.277555 -0.692912 -0.696174 2.259265 2.143064 2.045832 2.114314 -0.777133 -0.840189 -0.674851 -0.820196 1.991651 2.065866 -0.831218 -0.732286 -0.787004 -0.774799 -0.772496 -0.795338 2.104662 -0.680936 -0.678092 -0.602589 -0.729183 -0.831408 -0.878931 -0.784858 -0.787389 -0.647301 -0.832890 -0.837467 -0.752094 2.205415 -0.826212 -0.835687 0.440781 -0.723152 0.331291 -0.755931 -0.759303 -0.631624 -0.708284 -0.637172 -0.728284 0.379978 -0.765073 0.355605 0.253210 0.353581 0.374198 0.393308 0.273002 0.290491 0.193015 0.333041 0.399451 0.486169 0.425483 0.422440 0.374186</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">50.56483105 -29.00056973 -41.45049091</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">71.52606783</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-86.50960063 144.60842960 105.70325982 -1.10854955 -151.89608299 87.61815018</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-301.1542</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-59.4315</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">259.7775</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-333.2596</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-11.4490</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-445.5167</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
