<?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">Jul07-2020 11:42:50</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>
                  <atom elementType="O"
                        id="a1"
                        x3="6.6210"
                        y3="-7.2897"
                        z3="-0.0389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7876"
                        y3="-3.3483"
                        z3="-2.0528"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.5734"
                        y3="-5.9420"
                        z3="-3.5586"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.2657"
                        y3="-7.0081"
                        z3="-3.5350"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7650"
                        y3="-5.5084"
                        z3="-4.3879"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.6777"
                        y3="-7.9485"
                        z3="-4.7182"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0352"
                        y3="-5.0956"
                        z3="-1.9638"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.2507"
                        y3="-7.5267"
                        z3="-4.2517"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.7724"
                        y3="-8.5401"
                        z3="-2.3759"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.5771"
                        y3="-5.9173"
                        z3="-2.2872"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.8033"
                        y3="-5.1469"
                        z3="-4.5183"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.9824"
                        y3="-3.5831"
                        z3="-2.2678"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.5240"
                        y3="-4.1430"
                        z3="-2.9758"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="5.0751"
                        y3="-7.1064"
                        z3="-1.3277"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.3807"
                        y3="-2.9624"
                        z3="-4.5928"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.5041"
                        y3="-8.7454"
                        z3="-1.6833"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.9120"
                        y3="-6.4407"
                        z3="0.1690"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.6413"
                        y3="-6.0094"
                        z3="-1.9295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.9551"
                        y3="-3.4301"
                        z3="-5.2374"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7434"
                        y3="-8.6158"
                        z3="-2.1878"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.1044"
                        y3="-6.5087"
                        z3="-2.8314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1493"
                        y3="-6.0359"
                        z3="-0.2989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2052"
                        y3="-5.8700"
                        z3="-4.8024"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.8101"
                        y3="-7.3364"
                        z3="-5.4686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.8488"
                        y3="-8.1651"
                        z3="0.2101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="H8Mo3O14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.81159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.8H2O.6O/h;;;8*1H2;;;;;;/q+2;2*+3;;;;;;;;;;;;;;/p-8/rH5Mo2O9.H3MoO5/c3-1(4,5,6)11-2(7,8,9)10;2-1(3,4,5)6/h3-5,7-8H;2-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;1;21;6;18;9;11;15;17;2;5;8;10;12;16/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.621,-7.2897,-.0389;4.7876,-3.3483,-2.0528;5.5734,-5.942,-3.5586;1.2657,-7.0081,-3.535;1.765,-5.5084,-4.3879;2.6777,-7.9485,-4.7182;1.0352,-5.0956,-1.9638;-.2507,-7.5267,-4.2517;1.7724,-8.5401,-2.3759;3.5771,-5.9173,-2.2872;4.8033,-5.1469,-4.5183;1.9824,-3.5831,-2.2678;3.524,-4.143,-2.9758;5.0751,-7.1064,-1.3277;3.3807,-2.9624,-4.5928;4.5041,-8.7454,-1.6833;3.912,-6.4407,.169;.6413,-6.0094,-1.9295;3.9551,-3.4301,-5.2374;2.7434,-8.6158,-2.1878;6.1044,-6.5087,-2.8314;3.1493,-6.0359,-.2989;4.2052,-5.87,-4.8024;2.8101,-7.3364,-5.4686;6.8488,-8.1651,.2101;/R:/0/N:14,13,1,17,21,16,11,15,2,12,10;4,6,9,18,5,8/E:(3,4,5)(7,8)(9,10);(2,3,4)(5,6)/CRV:6.1,9.1,10.1;5.1,6.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="158" startLine="156">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="162" startLine="160">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="171" startLine="164">
                     <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">Jul07-2020 11:42:49</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="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">Jul07-2020 11:42:48</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 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">Jul07-2020 11:42:46</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>
            </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">-6.13177414</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09323514</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">0.02494760</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">0.09323514</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02494760</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29396754</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">0.11139408</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="6.691565"
                                 y3="-7.247825"
                                 z3="-0.306935"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.71216"
                                 y3="-3.350722"
                                 z3="-1.943406"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.296016"
                                 y3="-5.763903"
                                 z3="-3.598953"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.258437"
                                 y3="-7.01303"
                                 z3="-3.575428"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.820025"
                                 y3="-5.526427"
                                 z3="-4.414186"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.752441"
                                 y3="-7.963231"
                                 z3="-4.643851"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.901085"
                                 y3="-5.072133"
                                 z3="-2.058531"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.204842"
                                 y3="-7.55271"
                                 z3="-4.374755"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.710303"
                                 y3="-8.52183"
                                 z3="-2.364949"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.472088"
                                 y3="-5.901983"
                                 z3="-2.188391"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.880319"
                                 y3="-5.321817"
                                 z3="-4.24206"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.930253"
                                 y3="-3.522991"
                                 z3="-2.36234"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.50052"
                                 y3="-4.139072"
                                 z3="-2.931266"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.034894"
                                 y3="-7.068026"
                                 z3="-1.387058"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.519663"
                                 y3="-3.032129"
                                 z3="-4.601068"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.456287"
                                 y3="-8.681294"
                                 z3="-1.707987"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.08295"
                                 y3="-6.445604"
                                 z3="0.250716"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.531118"
                                 y3="-5.995052"
                                 z3="-2.026145"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.139672"
                                 y3="-3.529748"
                                 z3="-5.177514"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.675091"
                                 y3="-8.594389"
                                 z3="-2.167327"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.870468"
                                 y3="-6.421873"
                                 z3="-2.965585"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.28527"
                                 y3="-5.984505"
                                 z3="-0.092895"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.280998"
                                 y3="-6.036951"
                                 z3="-4.546595"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.928207"
                                 y3="-7.371579"
                                 z3="-5.402184"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.938469"
                                 y3="-8.16513"
                                 z3="-0.083901"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6916,-7.2478,-.3069;4.7122,-3.3507,-1.9434;5.296,-5.7639,-3.599;1.2584,-7.013,-3.5754;1.82,-5.5264,-4.4142;2.7524,-7.9632,-4.6439;.9011,-5.0721,-2.0585;-.2048,-7.5527,-4.3748;1.7103,-8.5218,-2.3649;3.4721,-5.902,-2.1884;4.8803,-5.3218,-4.2421;1.9303,-3.523,-2.3623;3.5005,-4.1391,-2.9313;5.0349,-7.068,-1.3871;3.5197,-3.0321,-4.6011;4.4563,-8.6813,-1.708;4.083,-6.4456,.2507;.5311,-5.9951,-2.0261;4.1397,-3.5297,-5.1775;2.6751,-8.5944,-2.1673;5.8705,-6.4219,-2.9656;3.2853,-5.9845,-.0929;4.281,-6.037,-4.5466;2.9282,-7.3716,-5.4022;6.9385,-8.1651,-.0839;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <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">-6.06080414</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.38480570</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">0.08274461</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">0.38480570</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08274461</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17081134</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">0.05010917</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="6.684281"
                                 y3="-7.322089"
                                 z3="-0.231171"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.710824"
                                 y3="-3.290217"
                                 z3="-2.012103"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.466828"
                                 y3="-5.842008"
                                 z3="-3.541039"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.257213"
                                 y3="-7.01594"
                                 z3="-3.574377"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.792994"
                                 y3="-5.517201"
                                 z3="-4.406242"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.749842"
                                 y3="-7.943248"
                                 z3="-4.66476"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.897057"
                                 y3="-5.092984"
                                 z3="-2.035478"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.208259"
                                 y3="-7.559877"
                                 z3="-4.366022"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.721228"
                                 y3="-8.530006"
                                 z3="-2.37891"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.533374"
                                 y3="-5.875435"
                                 z3="-2.181575"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.829857"
                                 y3="-5.233924"
                                 z3="-4.358928"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.924075"
                                 y3="-3.544909"
                                 z3="-2.33588"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.490554"
                                 y3="-4.109933"
                                 z3="-2.962251"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.059782"
                                 y3="-7.098135"
                                 z3="-1.344887"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.433329"
                                 y3="-3.002093"
                                 z3="-4.630068"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.447022"
                                 y3="-8.697189"
                                 z3="-1.6685"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.076949"
                                 y3="-6.431957"
                                 z3="0.255545"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.535168"
                                 y3="-6.019013"
                                 z3="-2.009065"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.046401"
                                 y3="-3.483934"
                                 z3="-5.226818"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.681873"
                                 y3="-8.604001"
                                 z3="-2.176535"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.981469"
                                 y3="-6.513538"
                                 z3="-2.881935"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.306834"
                                 y3="-5.946446"
                                 z3="-0.116162"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.233058"
                                 y3="-5.958064"
                                 z3="-4.64796"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.914096"
                                 y3="-7.343281"
                                 z3="-5.419194"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.897607"
                                 y3="-8.248534"
                                 z3="0.001724"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6843,-7.3221,-.2312;4.7108,-3.2902,-2.0121;5.4668,-5.842,-3.541;1.2572,-7.0159,-3.5744;1.793,-5.5172,-4.4062;2.7498,-7.9432,-4.6648;.8971,-5.093,-2.0355;-.2083,-7.5599,-4.366;1.7212,-8.53,-2.3789;3.5334,-5.8754,-2.1816;4.8299,-5.2339,-4.3589;1.9241,-3.5449,-2.3359;3.4906,-4.1099,-2.9623;5.0598,-7.0981,-1.3449;3.4333,-3.0021,-4.6301;4.447,-8.6972,-1.6685;4.0769,-6.432,.2555;.5352,-6.019,-2.0091;4.0464,-3.4839,-5.2268;2.6819,-8.604,-2.1765;5.9815,-6.5135,-2.8819;3.3068,-5.9464,-.1162;4.2331,-5.9581,-4.648;2.9141,-7.3433,-5.4192;6.8976,-8.2485,.0017;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <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">-6.13814613</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10737381</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">0.02016643</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">0.10737381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02016643</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07532353</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">0.02022680</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="6.655776"
                                 y3="-7.310493"
                                 z3="-0.240962"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.707305"
                                 y3="-3.291852"
                                 z3="-2.002622"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.529643"
                                 y3="-5.891892"
                                 z3="-3.616363"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.255763"
                                 y3="-7.022155"
                                 z3="-3.576136"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.795732"
                                 y3="-5.517508"
                                 z3="-4.395924"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.758631"
                                 y3="-7.943913"
                                 z3="-4.657622"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.8906"
                                 y3="-5.106303"
                                 z3="-2.031874"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.203146"
                                 y3="-7.565605"
                                 z3="-4.376562"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.716421"
                                 y3="-8.538914"
                                 z3="-2.381148"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.543578"
                                 y3="-5.884819"
                                 z3="-2.166016"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.8248"
                                 y3="-5.209995"
                                 z3="-4.363329"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.924976"
                                 y3="-3.561225"
                                 z3="-2.311063"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.486143"
                                 y3="-4.109719"
                                 z3="-2.948674"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.057659"
                                 y3="-7.094496"
                                 z3="-1.345342"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.418071"
                                 y3="-2.994765"
                                 z3="-4.606034"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.442855"
                                 y3="-8.680943"
                                 z3="-1.650686"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.08748"
                                 y3="-6.394292"
                                 z3="0.235487"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.529066"
                                 y3="-6.030206"
                                 z3="-2.010428"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.029979"
                                 y3="-3.461117"
                                 z3="-5.215335"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.676186"
                                 y3="-8.608915"
                                 z3="-2.172299"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.997811"
                                 y3="-6.574647"
                                 z3="-2.872224"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.323502"
                                 y3="-5.898719"
                                 z3="-0.13475"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.233332"
                                 y3="-5.93587"
                                 z3="-4.66108"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.928377"
                                 y3="-7.345481"
                                 z3="-5.412197"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.852915"
                                 y3="-8.250108"
                                 z3="0.00059"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6558,-7.3105,-.241;4.7073,-3.2919,-2.0026;5.5296,-5.8919,-3.6164;1.2558,-7.0222,-3.5761;1.7957,-5.5175,-4.3959;2.7586,-7.9439,-4.6576;.8906,-5.1063,-2.0319;-.2031,-7.5656,-4.3766;1.7164,-8.5389,-2.3811;3.5436,-5.8848,-2.166;4.8248,-5.21,-4.3633;1.925,-3.5612,-2.3111;3.4861,-4.1097,-2.9487;5.0577,-7.0945,-1.3453;3.4181,-2.9948,-4.606;4.4429,-8.6809,-1.6507;4.0875,-6.3943,.2355;.5291,-6.0302,-2.0104;4.03,-3.4611,-5.2153;2.6762,-8.6089,-2.1723;5.9978,-6.5746,-2.8722;3.3235,-5.8987,-.1348;4.2333,-5.9359,-4.6611;2.9284,-7.3455,-5.4122;6.8529,-8.2501,.0006;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <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">-6.14585672</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05566286</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">0.01167111</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">0.05566286</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01167111</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21622422</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">0.05268976</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="6.592977"
                                 y3="-7.287225"
                                 z3="-0.195198"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.796717"
                                 y3="-3.339679"
                                 z3="-2.080275"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.58976"
                                 y3="-5.675668"
                                 z3="-3.496861"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.248009"
                                 y3="-7.025307"
                                 z3="-3.565293"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.772527"
                                 y3="-5.508358"
                                 z3="-4.373238"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.724774"
                                 y3="-7.931178"
                                 z3="-4.695127"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.927898"
                                 y3="-5.133494"
                                 z3="-1.98201"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.230332"
                                 y3="-7.557602"
                                 z3="-4.333596"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.744956"
                                 y3="-8.558285"
                                 z3="-2.404873"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.551413"
                                 y3="-5.893528"
                                 z3="-2.160321"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.782606"
                                 y3="-5.286104"
                                 z3="-4.420255"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.002748"
                                 y3="-3.524242"
                                 z3="-2.303669"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.522779"
                                 y3="-4.125559"
                                 z3="-2.978609"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.047286"
                                 y3="-7.072489"
                                 z3="-1.328881"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.447084"
                                 y3="-3.030396"
                                 z3="-4.643746"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.491745"
                                 y3="-8.647702"
                                 z3="-1.724821"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.033392"
                                 y3="-6.472732"
                                 z3="0.254609"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.568245"
                                 y3="-6.056617"
                                 z3="-1.964766"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.030443"
                                 y3="-3.511468"
                                 z3="-5.268901"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.709816"
                                 y3="-8.617643"
                                 z3="-2.217927"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.01749"
                                 y3="-6.457761"
                                 z3="-2.77821"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.274009"
                                 y3="-5.957609"
                                 z3="-0.097151"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.150339"
                                 y3="-5.97739"
                                 z3="-4.71871"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.872546"
                                 y3="-7.329554"
                                 z3="-5.451911"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.79423"
                                 y3="-8.246363"
                                 z3="0.017149"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.593,-7.2872,-.1952;4.7967,-3.3397,-2.0803;5.5898,-5.6757,-3.4969;1.248,-7.0253,-3.5653;1.7725,-5.5084,-4.3732;2.7248,-7.9312,-4.6951;.9279,-5.1335,-1.982;-.2303,-7.5576,-4.3336;1.745,-8.5583,-2.4049;3.5514,-5.8935,-2.1603;4.7826,-5.2861,-4.4203;2.0027,-3.5242,-2.3037;3.5228,-4.1256,-2.9786;5.0473,-7.0725,-1.3289;3.4471,-3.0304,-4.6437;4.4917,-8.6477,-1.7248;4.0334,-6.4727,.2546;.5682,-6.0566,-1.9648;4.0304,-3.5115,-5.2689;2.7098,-8.6176,-2.2179;6.0175,-6.4578,-2.7782;3.274,-5.9576,-.0972;4.1503,-5.9774,-4.7187;2.8725,-7.3296,-5.4519;6.7942,-8.2464,.0171;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <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">-6.14051051</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04605524</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">0.01331992</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">0.04605524</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01331992</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11736276</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">0.02786042</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="6.59027"
                                 y3="-7.283875"
                                 z3="-0.196285"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.777497"
                                 y3="-3.30735"
                                 z3="-2.067207"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.546244"
                                 y3="-5.793031"
                                 z3="-3.567011"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.25464"
                                 y3="-7.032393"
                                 z3="-3.561466"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.778622"
                                 y3="-5.510284"
                                 z3="-4.363211"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.736628"
                                 y3="-7.938913"
                                 z3="-4.684094"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.929611"
                                 y3="-5.14363"
                                 z3="-1.976166"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.219973"
                                 y3="-7.560501"
                                 z3="-4.341493"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.732622"
                                 y3="-8.571438"
                                 z3="-2.399101"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.561675"
                                 y3="-5.885944"
                                 z3="-2.159929"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.823605"
                                 y3="-5.215131"
                                 z3="-4.415709"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.985708"
                                 y3="-3.543706"
                                 z3="-2.293121"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.517721"
                                 y3="-4.110452"
                                 z3="-2.973672"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.041966"
                                 y3="-7.081888"
                                 z3="-1.335461"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.429643"
                                 y3="-3.006602"
                                 z3="-4.631156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.475746"
                                 y3="-8.67257"
                                 z3="-1.704638"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.044267"
                                 y3="-6.437868"
                                 z3="0.244936"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.567532"
                                 y3="-6.065072"
                                 z3="-1.962924"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.021912"
                                 y3="-3.472404"
                                 z3="-5.259188"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.694662"
                                 y3="-8.637891"
                                 z3="-2.200559"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.995658"
                                 y3="-6.541702"
                                 z3="-2.822061"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.286873"
                                 y3="-5.923528"
                                 z3="-0.109676"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.219753"
                                 y3="-5.922702"
                                 z3="-4.728682"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.889852"
                                 y3="-7.337492"
                                 z3="-5.439866"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.78072"
                                 y3="-8.227586"
                                 z3="0.035149"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.5903,-7.2839,-.1963;4.7775,-3.3074,-2.0672;5.5462,-5.793,-3.567;1.2546,-7.0324,-3.5615;1.7786,-5.5103,-4.3632;2.7366,-7.9389,-4.6841;.9296,-5.1436,-1.9762;-.22,-7.5605,-4.3415;1.7326,-8.5714,-2.3991;3.5617,-5.8859,-2.1599;4.8236,-5.2151,-4.4157;1.9857,-3.5437,-2.2931;3.5177,-4.1105,-2.9737;5.042,-7.0819,-1.3355;3.4296,-3.0066,-4.6312;4.4757,-8.6726,-1.7046;4.0443,-6.4379,.2449;.5675,-6.0651,-1.9629;4.0219,-3.4724,-5.2592;2.6947,-8.6379,-2.2006;5.9957,-6.5417,-2.8221;3.2869,-5.9235,-.1097;4.2198,-5.9227,-4.7287;2.8899,-7.3375,-5.4399;6.7807,-8.2276,.0351;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <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">-6.14794210</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02628820</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">0.00813266</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">0.02628820</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00813266</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07623012</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">0.02522622</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="6.565753"
                                 y3="-7.260427"
                                 z3="-0.173111"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.792059"
                                 y3="-3.333751"
                                 z3="-2.060065"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.47647"
                                 y3="-5.820029"
                                 z3="-3.596647"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.267047"
                                 y3="-7.039004"
                                 z3="-3.568127"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.804259"
                                 y3="-5.522727"
                                 z3="-4.371393"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.725801"
                                 y3="-7.970054"
                                 z3="-4.700062"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.003926"
                                 y3="-5.145405"
                                 z3="-1.978593"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.223176"
                                 y3="-7.54493"
                                 z3="-4.332675"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.730606"
                                 y3="-8.580124"
                                 z3="-2.400794"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.575914"
                                 y3="-5.908811"
                                 z3="-2.169049"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.825099"
                                 y3="-5.176682"
                                 z3="-4.462297"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.000457"
                                 y3="-3.57374"
                                 z3="-2.265709"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.526238"
                                 y3="-4.123863"
                                 z3="-2.968701"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.037239"
                                 y3="-7.081046"
                                 z3="-1.327315"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.417219"
                                 y3="-2.9897"
                                 z3="-4.600123"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.474425"
                                 y3="-8.679668"
                                 z3="-1.680452"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.043853"
                                 y3="-6.432203"
                                 z3="0.253745"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.617156"
                                 y3="-6.055681"
                                 z3="-1.963942"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.010513"
                                 y3="-3.425461"
                                 z3="-5.247753"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.69269"
                                 y3="-8.653099"
                                 z3="-2.194531"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.973383"
                                 y3="-6.544503"
                                 z3="-2.813744"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.286787"
                                 y3="-5.913804"
                                 z3="-0.092835"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.219351"
                                 y3="-5.86957"
                                 z3="-4.804913"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.872861"
                                 y3="-7.381804"
                                 z3="-5.467239"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.747525"
                                 y3="-8.197869"
                                 z3="0.073733"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.5658,-7.2604,-.1731;4.7921,-3.3338,-2.0601;5.4765,-5.82,-3.5966;1.267,-7.039,-3.5681;1.8043,-5.5227,-4.3714;2.7258,-7.9701,-4.7001;1.0039,-5.1454,-1.9786;-.2232,-7.5449,-4.3327;1.7306,-8.5801,-2.4008;3.5759,-5.9088,-2.169;4.8251,-5.1767,-4.4623;2.0005,-3.5737,-2.2657;3.5262,-4.1239,-2.9687;5.0372,-7.081,-1.3273;3.4172,-2.9897,-4.6001;4.4744,-8.6797,-1.6805;4.0439,-6.4322,.2537;.6172,-6.0557,-1.9639;4.0105,-3.4255,-5.2478;2.6927,-8.6531,-2.1945;5.9734,-6.5445,-2.8137;3.2868,-5.9138,-.0928;4.2194,-5.8696,-4.8049;2.8729,-7.3818,-5.4672;6.7475,-8.1979,.0737;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</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">-6.14969178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02480939</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">0.00682920</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">0.02480939</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00682920</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15632628</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">0.05299346</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="6.567477"
                                 y3="-7.256037"
                                 z3="-0.180008"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.785326"
                                 y3="-3.369401"
                                 z3="-2.01115"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.492928"
                                 y3="-5.976355"
                                 z3="-3.740765"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.267279"
                                 y3="-7.045236"
                                 z3="-3.581622"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.83041"
                                 y3="-5.529813"
                                 z3="-4.369964"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.782775"
                                 y3="-7.969581"
                                 z3="-4.637833"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.923726"
                                 y3="-5.15387"
                                 z3="-1.999484"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.185701"
                                 y3="-7.561045"
                                 z3="-4.411104"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.68859"
                                 y3="-8.583171"
                                 z3="-2.392643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.596942"
                                 y3="-5.93884"
                                 z3="-2.202413"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.807459"
                                 y3="-5.178143"
                                 z3="-4.448009"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.988746"
                                 y3="-3.609167"
                                 z3="-2.202438"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.512511"
                                 y3="-4.131641"
                                 z3="-2.935528"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.054284"
                                 y3="-7.088469"
                                 z3="-1.371299"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.381528"
                                 y3="-2.940104"
                                 z3="-4.520153"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.429743"
                                 y3="-8.703406"
                                 z3="-1.619196"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.120618"
                                 y3="-6.335099"
                                 z3="0.213346"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.538181"
                                 y3="-6.066028"
                                 z3="-2.008898"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.992548"
                                 y3="-3.314839"
                                 z3="-5.188052"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.645671"
                                 y3="-8.666787"
                                 z3="-2.156682"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.007516"
                                 y3="-6.640201"
                                 z3="-2.880006"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.388145"
                                 y3="-5.780296"
                                 z3="-0.12634"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.182271"
                                 y3="-5.822024"
                                 z3="-4.848264"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.95242"
                                 y3="-7.393567"
                                 z3="-5.409439"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.712062"
                                 y3="-8.170836"
                                 z3="0.115354"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.5675,-7.256,-.18;4.7853,-3.3694,-2.0112;5.4929,-5.9764,-3.7408;1.2673,-7.0452,-3.5816;1.8304,-5.5298,-4.37;2.7828,-7.9696,-4.6378;.9237,-5.1539,-1.9995;-.1857,-7.561,-4.4111;1.6886,-8.5832,-2.3926;3.5969,-5.9388,-2.2024;4.8075,-5.1781,-4.448;1.9887,-3.6092,-2.2024;3.5125,-4.1316,-2.9355;5.0543,-7.0885,-1.3713;3.3815,-2.9401,-4.5202;4.4297,-8.7034,-1.6192;4.1206,-6.3351,.2133;.5382,-6.066,-2.0089;3.9925,-3.3148,-5.1881;2.6457,-8.6668,-2.1567;6.0075,-6.6402,-2.88;3.3881,-5.7803,-.1263;4.1823,-5.822,-4.8483;2.9524,-7.3936,-5.4094;6.7121,-8.1708,.1154;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <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">-6.15117389</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02565473</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">0.00728823</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">0.02565473</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00728823</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10695226</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">0.03439908</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="6.575263"
                                 y3="-7.292671"
                                 z3="-0.20677"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.715055"
                                 y3="-3.342602"
                                 z3="-1.979977"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.498691"
                                 y3="-5.887915"
                                 z3="-3.684695"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.270685"
                                 y3="-7.052486"
                                 z3="-3.592535"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.866389"
                                 y3="-5.56159"
                                 z3="-4.404625"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.738021"
                                 y3="-8.045808"
                                 z3="-4.651741"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.010167"
                                 y3="-5.128876"
                                 z3="-2.029063"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.208118"
                                 y3="-7.539275"
                                 z3="-4.392291"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.666347"
                                 y3="-8.571917"
                                 z3="-2.374003"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.59406"
                                 y3="-5.937581"
                                 z3="-2.212781"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.838992"
                                 y3="-5.15212"
                                 z3="-4.41356"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.930923"
                                 y3="-3.643216"
                                 z3="-2.233903"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.481443"
                                 y3="-4.128618"
                                 z3="-2.935649"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.050228"
                                 y3="-7.084836"
                                 z3="-1.387277"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.356115"
                                 y3="-2.940368"
                                 z3="-4.522458"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.41625"
                                 y3="-8.691846"
                                 z3="-1.63229"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.156798"
                                 y3="-6.330647"
                                 z3="0.226535"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.593532"
                                 y3="-6.027885"
                                 z3="-2.025458"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.998655"
                                 y3="-3.287889"
                                 z3="-5.175856"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.622377"
                                 y3="-8.663888"
                                 z3="-2.146092"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.018418"
                                 y3="-6.610721"
                                 z3="-2.878479"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.426733"
                                 y3="-5.759723"
                                 z3="-0.090792"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.242756"
                                 y3="-5.821665"
                                 z3="-4.813143"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.904159"
                                 y3="-7.50052"
                                 z3="-5.446105"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.699518"
                                 y3="-8.219292"
                                 z3="0.090417"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.5753,-7.2927,-.2068;4.7151,-3.3426,-1.98;5.4987,-5.8879,-3.6847;1.2707,-7.0525,-3.5925;1.8664,-5.5616,-4.4046;2.738,-8.0458,-4.6517;1.0102,-5.1289,-2.0291;-.2081,-7.5393,-4.3923;1.6663,-8.5719,-2.374;3.5941,-5.9376,-2.2128;4.839,-5.1521,-4.4136;1.9309,-3.6432,-2.2339;3.4814,-4.1286,-2.9356;5.0502,-7.0848,-1.3873;3.3561,-2.9404,-4.5225;4.4162,-8.6918,-1.6323;4.1568,-6.3306,.2265;.5935,-6.0279,-2.0255;3.9987,-3.2879,-5.1759;2.6224,-8.6639,-2.1461;6.0184,-6.6107,-2.8785;3.4267,-5.7597,-.0908;4.2428,-5.8217,-4.8131;2.9042,-7.5005,-5.4461;6.6995,-8.2193,.0904;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <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">-6.15308475</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01934402</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">0.00554364</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">0.01934402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00554364</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28237625</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">0.07811784</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="6.629017"
                                 y3="-7.386068"
                                 z3="-0.320701"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.763787"
                                 y3="-3.346881"
                                 z3="-2.006559"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.400081"
                                 y3="-5.814072"
                                 z3="-3.636603"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.24943"
                                 y3="-7.069398"
                                 z3="-3.615855"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.887057"
                                 y3="-5.560224"
                                 z3="-4.372186"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.833509"
                                 y3="-8.014247"
                                 z3="-4.534836"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.727791"
                                 y3="-5.192186"
                                 z3="-2.042713"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.129875"
                                 y3="-7.596013"
                                 z3="-4.554036"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.597734"
                                 y3="-8.584825"
                                 z3="-2.381045"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.608282"
                                 y3="-5.921233"
                                 z3="-2.194487"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.835739"
                                 y3="-5.163421"
                                 z3="-4.437051"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.979178"
                                 y3="-3.594128"
                                 z3="-2.207687"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.503899"
                                 y3="-4.118602"
                                 z3="-2.933642"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.045514"
                                 y3="-7.075423"
                                 z3="-1.410816"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.367278"
                                 y3="-2.956395"
                                 z3="-4.53264"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.34384"
                                 y3="-8.65065"
                                 z3="-1.5839"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.345317"
                                 y3="-6.247678"
                                 z3="0.274455"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.371284"
                                 y3="-6.117546"
                                 z3="-2.106419"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.013498"
                                 y3="-3.285207"
                                 z3="-5.192883"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.542015"
                                 y3="-8.660402"
                                 z3="-2.113401"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.977975"
                                 y3="-6.61519"
                                 z3="-2.91975"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.61368"
                                 y3="-5.646277"
                                 z3="0.027907"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.220071"
                                 y3="-5.820049"
                                 z3="-4.825531"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.062149"
                                 y3="-7.464776"
                                 z3="-5.31112"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.675207"
                                 y3="-8.323065"
                                 z3="0.018905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.629,-7.3861,-.3207;4.7638,-3.3469,-2.0066;5.4001,-5.8141,-3.6366;1.2494,-7.0694,-3.6159;1.8871,-5.5602,-4.3722;2.8335,-8.0142,-4.5348;.7278,-5.1922,-2.0427;-.1299,-7.596,-4.554;1.5977,-8.5848,-2.381;3.6083,-5.9212,-2.1945;4.8357,-5.1634,-4.4371;1.9792,-3.5941,-2.2077;3.5039,-4.1186,-2.9336;5.0455,-7.0754,-1.4108;3.3673,-2.9564,-4.5326;4.3438,-8.6507,-1.5839;4.3453,-6.2477,.2745;.3713,-6.1175,-2.1064;4.0135,-3.2852,-5.1929;2.542,-8.6604,-2.1134;5.978,-6.6152,-2.9198;3.6137,-5.6463,.0279;4.2201,-5.82,-4.8255;3.0621,-7.4648,-5.3111;6.6752,-8.3231,.0189;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </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">-6.15227481</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03381075</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">0.00893388</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">0.03381075</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00893388</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07459329</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">0.02258778</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="6.628745"
                                 y3="-7.372515"
                                 z3="-0.304784"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.730877"
                                 y3="-3.347216"
                                 z3="-1.981987"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.467441"
                                 y3="-5.855039"
                                 z3="-3.690841"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.253808"
                                 y3="-7.062516"
                                 z3="-3.620151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.878492"
                                 y3="-5.555832"
                                 z3="-4.382219"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.808086"
                                 y3="-8.034358"
                                 z3="-4.562151"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.802384"
                                 y3="-5.169449"
                                 z3="-2.054806"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.145327"
                                 y3="-7.579854"
                                 z3="-4.53427"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.603256"
                                 y3="-8.576732"
                                 z3="-2.383278"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.599092"
                                 y3="-5.933029"
                                 z3="-2.190018"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.837456"
                                 y3="-5.153343"
                                 z3="-4.414341"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.947295"
                                 y3="-3.619437"
                                 z3="-2.206258"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.481915"
                                 y3="-4.126133"
                                 z3="-2.921351"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.04571"
                                 y3="-7.07877"
                                 z3="-1.406279"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.346505"
                                 y3="-2.954895"
                                 z3="-4.513914"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.348052"
                                 y3="-8.666581"
                                 z3="-1.57958"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.323209"
                                 y3="-6.233616"
                                 z3="0.2626"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.426383"
                                 y3="-6.08417"
                                 z3="-2.098359"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.999194"
                                 y3="-3.274478"
                                 z3="-5.171207"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.550123"
                                 y3="-8.663935"
                                 z3="-2.120967"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.001354"
                                 y3="-6.644141"
                                 z3="-2.915285"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.592682"
                                 y3="-5.638317"
                                 z3="-0.000468"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.229567"
                                 y3="-5.81217"
                                 z3="-4.812107"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.028899"
                                 y3="-7.493816"
                                 z3="-5.346391"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.678258"
                                 y3="-8.293611"
                                 z3="0.035819"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6287,-7.3725,-.3048;4.7309,-3.3472,-1.982;5.4674,-5.855,-3.6908;1.2538,-7.0625,-3.6202;1.8785,-5.5558,-4.3822;2.8081,-8.0344,-4.5622;.8024,-5.1694,-2.0548;-.1453,-7.5799,-4.5343;1.6033,-8.5767,-2.3833;3.5991,-5.933,-2.19;4.8375,-5.1533,-4.4143;1.9473,-3.6194,-2.2063;3.4819,-4.1261,-2.9214;5.0457,-7.0788,-1.4063;3.3465,-2.9549,-4.5139;4.3481,-8.6666,-1.5796;4.3232,-6.2336,.2626;.4264,-6.0842,-2.0984;3.9992,-3.2745,-5.1712;2.5501,-8.6639,-2.121;6.0014,-6.6441,-2.9153;3.5927,-5.6383,-.0005;4.2296,-5.8122,-4.8121;3.0289,-7.4938,-5.3464;6.6783,-8.2936,.0358;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <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">-6.15529178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01943732</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">0.00516088</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">0.01943732</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00516088</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06523814</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">0.01811566</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="6.625781"
                                 y3="-7.378533"
                                 z3="-0.294925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.713365"
                                 y3="-3.355344"
                                 z3="-1.969096"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.462994"
                                 y3="-5.855574"
                                 z3="-3.704197"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.257488"
                                 y3="-7.069989"
                                 z3="-3.630383"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.894234"
                                 y3="-5.566253"
                                 z3="-4.388914"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.777673"
                                 y3="-8.062199"
                                 z3="-4.602689"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.867622"
                                 y3="-5.179309"
                                 z3="-2.043876"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.163822"
                                 y3="-7.55844"
                                 z3="-4.526249"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.601968"
                                 y3="-8.585821"
                                 z3="-2.39411"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.597346"
                                 y3="-5.942002"
                                 z3="-2.18762"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.841044"
                                 y3="-5.153632"
                                 z3="-4.407452"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.931898"
                                 y3="-3.63023"
                                 z3="-2.205533"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.469415"
                                 y3="-4.133506"
                                 z3="-2.915149"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.044939"
                                 y3="-7.068556"
                                 z3="-1.406087"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.339198"
                                 y3="-2.960916"
                                 z3="-4.504371"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.34727"
                                 y3="-8.659798"
                                 z3="-1.571325"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.343499"
                                 y3="-6.199424"
                                 z3="0.265966"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.472788"
                                 y3="-6.086193"
                                 z3="-2.090219"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.003933"
                                 y3="-3.260578"
                                 z3="-5.158612"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.548326"
                                 y3="-8.674896"
                                 z3="-2.128488"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.016471"
                                 y3="-6.634506"
                                 z3="-2.903088"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.603758"
                                 y3="-5.613632"
                                 z3="0.009393"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.223498"
                                 y3="-5.783134"
                                 z3="-4.837328"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.997947"
                                 y3="-7.523281"
                                 z3="-5.388527"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.644823"
                                 y3="-8.28821"
                                 z3="0.070289"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6258,-7.3785,-.2949;4.7134,-3.3553,-1.9691;5.463,-5.8556,-3.7042;1.2575,-7.07,-3.6304;1.8942,-5.5663,-4.3889;2.7777,-8.0622,-4.6027;.8676,-5.1793,-2.0439;-.1638,-7.5584,-4.5262;1.602,-8.5858,-2.3941;3.5973,-5.942,-2.1876;4.841,-5.1536,-4.4075;1.9319,-3.6302,-2.2055;3.4694,-4.1335,-2.9151;5.0449,-7.0686,-1.4061;3.3392,-2.9609,-4.5044;4.3473,-8.6598,-1.5713;4.3435,-6.1994,.266;.4728,-6.0862,-2.0902;4.0039,-3.2606,-5.1586;2.5483,-8.6749,-2.1285;6.0165,-6.6345,-2.9031;3.6038,-5.6136,.0094;4.2235,-5.7831,-4.8373;2.9979,-7.5233,-5.3885;6.6448,-8.2882,.0703;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15673625</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01925599</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">0.00469228</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">0.01925599</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00469228</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10820730</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">0.03165306</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="6.636375"
                                 y3="-7.426962"
                                 z3="-0.316541"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.667202"
                                 y3="-3.357482"
                                 z3="-1.945366"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.451339"
                                 y3="-5.854508"
                                 z3="-3.739689"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.25984"
                                 y3="-7.083057"
                                 z3="-3.651674"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.931759"
                                 y3="-5.588052"
                                 z3="-4.400266"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.754775"
                                 y3="-8.106762"
                                 z3="-4.621177"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.897796"
                                 y3="-5.175602"
                                 z3="-2.070789"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.170344"
                                 y3="-7.537184"
                                 z3="-4.551194"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.575466"
                                 y3="-8.592924"
                                 z3="-2.401436"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.600339"
                                 y3="-5.957632"
                                 z3="-2.180665"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.85365"
                                 y3="-5.143357"
                                 z3="-4.389103"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.89342"
                                 y3="-3.669013"
                                 z3="-2.191841"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.43777"
                                 y3="-4.144474"
                                 z3="-2.900962"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.047673"
                                 y3="-7.058349"
                                 z3="-1.419842"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.302109"
                                 y3="-2.969482"
                                 z3="-4.481509"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.324584"
                                 y3="-8.645015"
                                 z3="-1.551027"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.451707"
                                 y3="-6.125323"
                                 z3="0.271566"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.494819"
                                 y3="-6.078952"
                                 z3="-2.115349"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.993044"
                                 y3="-3.216538"
                                 z3="-5.129811"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.518136"
                                 y3="-8.687282"
                                 z3="-2.123971"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.035991"
                                 y3="-6.646977"
                                 z3="-2.903122"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.696231"
                                 y3="-5.547435"
                                 z3="0.047497"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.233936"
                                 y3="-5.738318"
                                 z3="-4.863121"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.001882"
                                 y3="-7.572325"
                                 z3="-5.402204"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.573958"
                                 y3="-8.300949"
                                 z3="0.119003"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.6H2O.6O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;6*1H2;;;;;;/q+1;2*+3;-1;;;;;;;;;;;;/p-6/rH5Mo2O9.H3MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,6,11H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;6;18;9;15;17;2;5;8;10;12;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:25nOO1H2MoO1OHO1OOO3O1MoMoOO1OOHHOHHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s15;s9;s3s14;s17;s11;s6;s1;/rC:6.6364,-7.427,-.3165;4.6672,-3.3575,-1.9454;5.4513,-5.8545,-3.7397;1.2598,-7.0831,-3.6517;1.9318,-5.5881,-4.4003;2.7548,-8.1068,-4.6212;.8978,-5.1756,-2.0708;-.1703,-7.5372,-4.5512;1.5755,-8.5929,-2.4014;3.6003,-5.9576,-2.1807;4.8537,-5.1434,-4.3891;1.8934,-3.669,-2.1918;3.4378,-4.1445,-2.901;5.0477,-7.0583,-1.4198;3.3021,-2.9695,-4.4815;4.3246,-8.645,-1.551;4.4517,-6.1253,.2716;.4948,-6.079,-2.1153;3.993,-3.2165,-5.1298;2.5181,-8.6873,-2.124;6.036,-6.647,-2.9031;3.6962,-5.5474,.0475;4.2339,-5.7383,-4.8631;3.0019,-7.5723,-5.4022;6.574,-8.3009,.119;/R:/0/N:14,13,1,17,16,15,2,12,10,21,11,3;4,6,9,18,5,8/E:(3,4)(7,8);(2,3,4)(5,6)/CRV:5.1,7.1,8.1,11.3,12.2;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <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">-6.15897852</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01657652</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">0.00453217</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">0.01657652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00453217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20381023</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">0.05425931</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="6.653776"
                                 y3="-7.535112"
                                 z3="-0.359771"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.613288"
                                 y3="-3.346677"
                                 z3="-1.93404"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.420132"
                                 y3="-5.839434"
                                 z3="-3.795077"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.257149"
                                 y3="-7.109393"
                                 z3="-3.689692"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.984358"
                                 y3="-5.611295"
                                 z3="-4.390981"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.712912"
                                 y3="-8.154757"
                                 z3="-4.677999"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.922535"
                                 y3="-5.223867"
                                 z3="-2.06105"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.181058"
                                 y3="-7.492673"
                                 z3="-4.609204"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.529837"
                                 y3="-8.632987"
                                 z3="-2.449543"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.600644"
                                 y3="-5.964998"
                                 z3="-2.144471"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.878673"
                                 y3="-5.13831"
                                 z3="-4.363842"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.851089"
                                 y3="-3.694052"
                                 z3="-2.171951"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.394996"
                                 y3="-4.1537"
                                 z3="-2.883758"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.046019"
                                 y3="-7.041247"
                                 z3="-1.431845"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.256494"
                                 y3="-2.999123"
                                 z3="-4.467326"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.271102"
                                 y3="-8.615441"
                                 z3="-1.507732"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.655517"
                                 y3="-5.989367"
                                 z3="0.272239"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.510433"
                                 y3="-6.120956"
                                 z3="-2.136339"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.982588"
                                 y3="-3.16739"
                                 z3="-5.101318"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.462644"
                                 y3="-8.724466"
                                 z3="-2.136714"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.058081"
                                 y3="-6.679113"
                                 z3="-2.893348"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.865874"
                                 y3="-5.436352"
                                 z3="0.113277"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.253077"
                                 y3="-5.671632"
                                 z3="-4.89954"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.01409"
                                 y3="-7.604833"
                                 z3="-5.42834"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.449208"
                                 y3="-8.276779"
                                 z3="0.235773"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.6538,-7.5351,-.3598;4.6133,-3.3467,-1.934;5.4201,-5.8394,-3.7951;1.2571,-7.1094,-3.6897;1.9844,-5.6113,-4.391;2.7129,-8.1548,-4.678;.9225,-5.2239,-2.061;-.1811,-7.4927,-4.6092;1.5298,-8.633,-2.4495;3.6006,-5.965,-2.1445;4.8787,-5.1383,-4.3638;1.8511,-3.6941,-2.172;3.395,-4.1537,-2.8838;5.046,-7.0412,-1.4318;3.2565,-2.9991,-4.4673;4.2711,-8.6154,-1.5077;4.6555,-5.9894,.2722;.5104,-6.121,-2.1363;3.9826,-3.1674,-5.1013;2.4626,-8.7245,-2.1367;6.0581,-6.6791,-2.8933;3.8659,-5.4364,.1133;4.2531,-5.6716,-4.8995;3.0141,-7.6048,-5.4283;6.4492,-8.2768,.2358;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <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">-6.16172481</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02407703</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">0.00626039</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">0.02407703</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00626039</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21790642</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">0.05909980</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="6.671388"
                                 y3="-7.628043"
                                 z3="-0.416648"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.563074"
                                 y3="-3.347177"
                                 z3="-1.911461"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.413258"
                                 y3="-5.88176"
                                 z3="-3.856799"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.249838"
                                 y3="-7.125016"
                                 z3="-3.725573"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.019038"
                                 y3="-5.622444"
                                 z3="-4.380645"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.721644"
                                 y3="-8.160861"
                                 z3="-4.688469"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.862979"
                                 y3="-5.236826"
                                 z3="-2.101469"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.16426"
                                 y3="-7.479228"
                                 z3="-4.691874"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.475527"
                                 y3="-8.660148"
                                 z3="-2.492266"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.588284"
                                 y3="-5.982484"
                                 z3="-2.098307"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.897699"
                                 y3="-5.105282"
                                 z3="-4.355535"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.812983"
                                 y3="-3.744545"
                                 z3="-2.134686"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.356659"
                                 y3="-4.170701"
                                 z3="-2.860465"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.031174"
                                 y3="-7.072201"
                                 z3="-1.433596"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.208722"
                                 y3="-3.011614"
                                 z3="-4.432661"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.184322"
                                 y3="-8.614894"
                                 z3="-1.421093"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.873423"
                                 y3="-5.897913"
                                 z3="0.234534"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.46915"
                                 y3="-6.139868"
                                 z3="-2.186605"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.956502"
                                 y3="-3.112916"
                                 z3="-5.055167"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.392144"
                                 y3="-8.747472"
                                 z3="-2.131366"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.037519"
                                 y3="-6.805218"
                                 z3="-2.901598"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.078938"
                                 y3="-5.33729"
                                 z3="0.129805"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.275237"
                                 y3="-5.577858"
                                 z3="-4.949385"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.073969"
                                 y3="-7.595316"
                                 z3="-5.403878"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.414244"
                                 y3="-8.166879"
                                 z3="0.352615"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.6714,-7.628,-.4166;4.5631,-3.3472,-1.9115;5.4133,-5.8818,-3.8568;1.2498,-7.125,-3.7256;2.019,-5.6224,-4.3806;2.7216,-8.1609,-4.6885;.863,-5.2368,-2.1015;-.1643,-7.4792,-4.6919;1.4755,-8.6601,-2.4923;3.5883,-5.9825,-2.0983;4.8977,-5.1053,-4.3555;1.813,-3.7445,-2.1347;3.3567,-4.1707,-2.8605;5.0312,-7.0722,-1.4336;3.2087,-3.0116,-4.4327;4.1843,-8.6149,-1.4211;4.8734,-5.8979,.2345;.4692,-6.1399,-2.1866;3.9565,-3.1129,-5.0552;2.3921,-8.7475,-2.1314;6.0375,-6.8052,-2.9016;4.0789,-5.3373,.1298;4.2752,-5.5779,-4.9494;3.074,-7.5953,-5.4039;6.4142,-8.1669,.3526;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <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">-6.16367421</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02881931</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">0.00659837</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">0.02881931</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00659837</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25274131</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">0.05349293</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="6.674119"
                                 y3="-7.734096"
                                 z3="-0.419731"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.573153"
                                 y3="-3.347725"
                                 z3="-1.934948"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.363721"
                                 y3="-5.885866"
                                 z3="-3.900529"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.243218"
                                 y3="-7.132366"
                                 z3="-3.738069"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.027712"
                                 y3="-5.609945"
                                 z3="-4.333547"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.725658"
                                 y3="-8.117971"
                                 z3="-4.727867"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.83187"
                                 y3="-5.266257"
                                 z3="-2.088817"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.164413"
                                 y3="-7.450938"
                                 z3="-4.724083"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.461511"
                                 y3="-8.711714"
                                 z3="-2.567496"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.580484"
                                 y3="-5.9869"
                                 z3="-2.035701"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.912651"
                                 y3="-5.111819"
                                 z3="-4.37345"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.824472"
                                 y3="-3.752341"
                                 z3="-2.087303"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.346684"
                                 y3="-4.181435"
                                 z3="-2.849763"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.022345"
                                 y3="-7.134557"
                                 z3="-1.422799"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.195055"
                                 y3="-3.025152"
                                 z3="-4.42114"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.122845"
                                 y3="-8.652489"
                                 z3="-1.355917"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.965682"
                                 y3="-5.849311"
                                 z3="0.16214"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.463438"
                                 y3="-6.176943"
                                 z3="-2.178624"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.958502"
                                 y3="-3.082131"
                                 z3="-5.029849"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.364541"
                                 y3="-8.795793"
                                 z3="-2.167675"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.978965"
                                 y3="-6.940267"
                                 z3="-2.913813"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1447"
                                 y3="-5.322633"
                                 z3="0.063875"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.282777"
                                 y3="-5.533965"
                                 z3="-4.997351"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.121353"
                                 y3="-7.507206"
                                 z3="-5.379681"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.442411"
                                 y3="-7.914138"
                                 z3="0.509544"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.6741,-7.7341,-.4197;4.5732,-3.3477,-1.9349;5.3637,-5.8859,-3.9005;1.2432,-7.1324,-3.7381;2.0277,-5.6099,-4.3335;2.7257,-8.118,-4.7279;.8319,-5.2663,-2.0888;-.1644,-7.4509,-4.7241;1.4615,-8.7117,-2.5675;3.5805,-5.9869,-2.0357;4.9127,-5.1118,-4.3735;1.8245,-3.7523,-2.0873;3.3467,-4.1814,-2.8498;5.0223,-7.1346,-1.4228;3.1951,-3.0252,-4.4211;4.1228,-8.6525,-1.3559;4.9657,-5.8493,.1621;.4634,-6.1769,-2.1786;3.9585,-3.0821,-5.0298;2.3645,-8.7958,-2.1677;5.979,-6.9403,-2.9138;4.1447,-5.3226,.0639;4.2828,-5.534,-4.9974;3.1214,-7.5072,-5.3797;6.4424,-7.9141,.5095;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <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">-6.16608727</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02072100</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">0.00599519</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">0.02072100</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00599519</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24656006</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">0.05561489</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="6.641594"
                                 y3="-7.792517"
                                 z3="-0.422153"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.554047"
                                 y3="-3.343519"
                                 z3="-1.934464"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.415683"
                                 y3="-5.903096"
                                 z3="-3.914761"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.230107"
                                 y3="-7.138208"
                                 z3="-3.754215"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.015565"
                                 y3="-5.594602"
                                 z3="-4.300948"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.759679"
                                 y3="-8.087618"
                                 z3="-4.709747"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.773185"
                                 y3="-5.324093"
                                 z3="-2.061008"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.141664"
                                 y3="-7.457775"
                                 z3="-4.788595"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.421727"
                                 y3="-8.742729"
                                 z3="-2.625299"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.565367"
                                 y3="-5.977382"
                                 z3="-2.010548"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.923937"
                                 y3="-5.098622"
                                 z3="-4.370137"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.80399"
                                 y3="-3.746768"
                                 z3="-2.076139"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.323785"
                                 y3="-4.179557"
                                 z3="-2.844522"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.993502"
                                 y3="-7.195563"
                                 z3="-1.424036"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.186579"
                                 y3="-3.010134"
                                 z3="-4.413316"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.01706"
                                 y3="-8.661493"
                                 z3="-1.28532"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.08793"
                                 y3="-5.8718"
                                 z3="0.111145"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.39942"
                                 y3="-6.229062"
                                 z3="-2.193413"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.97419"
                                 y3="-3.034696"
                                 z3="-4.993268"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.304709"
                                 y3="-8.80905"
                                 z3="-2.183032"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.905791"
                                 y3="-7.110872"
                                 z3="-2.945516"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.300068"
                                 y3="-5.299623"
                                 z3="0.011159"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.307173"
                                 y3="-5.499691"
                                 z3="-5.018711"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.190394"
                                 y3="-7.447907"
                                 z3="-5.307907"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.509639"
                                 y3="-7.667578"
                                 z3="0.542161"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.6416,-7.7925,-.4222;4.554,-3.3435,-1.9345;5.4157,-5.9031,-3.9148;1.2301,-7.1382,-3.7542;2.0156,-5.5946,-4.3009;2.7597,-8.0876,-4.7097;.7732,-5.3241,-2.061;-.1417,-7.4578,-4.7886;1.4217,-8.7427,-2.6253;3.5654,-5.9774,-2.0105;4.9239,-5.0986,-4.3701;1.804,-3.7468,-2.0761;3.3238,-4.1796,-2.8445;4.9935,-7.1956,-1.424;3.1866,-3.0101,-4.4133;4.0171,-8.6615,-1.2853;5.0879,-5.8718,.1111;.3994,-6.2291,-2.1934;3.9742,-3.0347,-4.9933;2.3047,-8.809,-2.183;5.9058,-7.1109,-2.9455;4.3001,-5.2996,.0112;4.3072,-5.4997,-5.0187;3.1904,-7.4479,-5.3079;6.5096,-7.6676,.5422;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </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">-6.16729049</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02481074</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">0.00732805</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">0.02481074</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00732805</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11316703</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">0.03529624</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="6.630826"
                                 y3="-7.744956"
                                 z3="-0.401087"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.589578"
                                 y3="-3.383383"
                                 z3="-1.949834"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.366728"
                                 y3="-5.889161"
                                 z3="-3.930895"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.221477"
                                 y3="-7.120715"
                                 z3="-3.732205"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.977627"
                                 y3="-5.570052"
                                 z3="-4.290471"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.781508"
                                 y3="-8.062336"
                                 z3="-4.657472"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.753527"
                                 y3="-5.319039"
                                 z3="-2.038582"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.137864"
                                 y3="-7.48073"
                                 z3="-4.769857"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.42583"
                                 y3="-8.722026"
                                 z3="-2.614315"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.564639"
                                 y3="-5.984793"
                                 z3="-2.049404"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.908274"
                                 y3="-5.136473"
                                 z3="-4.394383"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.823071"
                                 y3="-3.722422"
                                 z3="-2.084104"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.334149"
                                 y3="-4.186842"
                                 z3="-2.858556"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.017359"
                                 y3="-7.207777"
                                 z3="-1.447039"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.215974"
                                 y3="-2.990147"
                                 z3="-4.420129"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.056502"
                                 y3="-8.690016"
                                 z3="-1.377291"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.016864"
                                 y3="-5.979315"
                                 z3="0.150924"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.369317"
                                 y3="-6.220911"
                                 z3="-2.177267"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.016234"
                                 y3="-3.027112"
                                 z3="-4.982673"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.324805"
                                 y3="-8.79384"
                                 z3="-2.210626"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.933598"
                                 y3="-7.066579"
                                 z3="-2.967625"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.266953"
                                 y3="-5.371456"
                                 z3="0.002397"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.301526"
                                 y3="-5.583496"
                                 z3="-5.018556"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.204866"
                                 y3="-7.415967"
                                 z3="-5.252609"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.500088"
                                 y3="-7.554411"
                                 z3="0.559066"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.6308,-7.745,-.4011;4.5896,-3.3834,-1.9498;5.3667,-5.8892,-3.9309;1.2215,-7.1207,-3.7322;1.9776,-5.5701,-4.2905;2.7815,-8.0623,-4.6575;.7535,-5.319,-2.0386;-.1379,-7.4807,-4.7699;1.4258,-8.722,-2.6143;3.5646,-5.9848,-2.0494;4.9083,-5.1365,-4.3944;1.8231,-3.7224,-2.0841;3.3341,-4.1868,-2.8586;5.0174,-7.2078,-1.447;3.216,-2.9901,-4.4201;4.0565,-8.69,-1.3773;5.0169,-5.9793,.1509;.3693,-6.2209,-2.1773;4.0162,-3.0271,-4.9827;2.3248,-8.7938,-2.2106;5.9336,-7.0666,-2.9676;4.267,-5.3715,.0024;4.3015,-5.5835,-5.0186;3.2049,-7.416,-5.2526;6.5001,-7.5544,.5591;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <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">-6.16829450</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01795749</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">0.00566053</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">0.01795749</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00566053</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06208041</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">0.02413263</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="6.634966"
                                 y3="-7.76668"
                                 z3="-0.428867"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.575511"
                                 y3="-3.404494"
                                 z3="-1.91864"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.368001"
                                 y3="-5.883495"
                                 z3="-3.926524"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.228194"
                                 y3="-7.122021"
                                 z3="-3.722749"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.990822"
                                 y3="-5.578218"
                                 z3="-4.296449"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.796214"
                                 y3="-8.085595"
                                 z3="-4.612898"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.751983"
                                 y3="-5.276379"
                                 z3="-2.085598"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.123427"
                                 y3="-7.494354"
                                 z3="-4.766415"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.411164"
                                 y3="-8.703944"
                                 z3="-2.570636"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.576462"
                                 y3="-6.004242"
                                 z3="-2.060571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.925656"
                                 y3="-5.102712"
                                 z3="-4.394253"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.812251"
                                 y3="-3.767334"
                                 z3="-2.073077"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.331571"
                                 y3="-4.207194"
                                 z3="-2.844288"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.023032"
                                 y3="-7.222422"
                                 z3="-1.457839"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.210617"
                                 y3="-2.993435"
                                 z3="-4.394271"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.053951"
                                 y3="-8.697891"
                                 z3="-1.369465"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.97348"
                                 y3="-5.969289"
                                 z3="0.127273"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.367135"
                                 y3="-6.181395"
                                 z3="-2.197136"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.01765"
                                 y3="-3.016299"
                                 z3="-4.94754"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.315131"
                                 y3="-8.779554"
                                 z3="-2.175806"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.916294"
                                 y3="-7.096742"
                                 z3="-2.996345"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.225918"
                                 y3="-5.360719"
                                 z3="-0.042191"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.33293"
                                 y3="-5.521415"
                                 z3="-5.050943"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.219895"
                                 y3="-7.454047"
                                 z3="-5.224211"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.528057"
                                 y3="-7.534083"
                                 z3="0.516846"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.635,-7.7667,-.4289;4.5755,-3.4045,-1.9186;5.368,-5.8835,-3.9265;1.2282,-7.122,-3.7227;1.9908,-5.5782,-4.2964;2.7962,-8.0856,-4.6129;.752,-5.2764,-2.0856;-.1234,-7.4944,-4.7664;1.4112,-8.7039,-2.5706;3.5765,-6.0042,-2.0606;4.9257,-5.1027,-4.3943;1.8123,-3.7673,-2.0731;3.3316,-4.2072,-2.8443;5.023,-7.2224,-1.4578;3.2106,-2.9934,-4.3943;4.054,-8.6979,-1.3695;4.9735,-5.9693,.1273;.3671,-6.1814,-2.1971;4.0176,-3.0163,-4.9475;2.3151,-8.7796,-2.1758;5.9163,-7.0967,-2.9963;4.2259,-5.3607,-.0422;4.3329,-5.5214,-5.0509;3.2199,-7.454,-5.2242;6.5281,-7.5341,.5168;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <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">-6.16983593</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01137925</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">0.00250761</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">0.01137925</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00250761</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15364258</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">0.03608752</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="6.598875"
                                 y3="-7.822129"
                                 z3="-0.431019"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.540117"
                                 y3="-3.422777"
                                 z3="-1.887947"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.384145"
                                 y3="-5.894201"
                                 z3="-3.938201"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.225268"
                                 y3="-7.131786"
                                 z3="-3.73695"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.012477"
                                 y3="-5.585369"
                                 z3="-4.287617"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.794968"
                                 y3="-8.102194"
                                 z3="-4.609228"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.743967"
                                 y3="-5.287877"
                                 z3="-2.098875"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.116667"
                                 y3="-7.480524"
                                 z3="-4.800515"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.371621"
                                 y3="-8.711748"
                                 z3="-2.574477"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.567294"
                                 y3="-6.020113"
                                 z3="-2.055224"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.956932"
                                 y3="-5.086003"
                                 z3="-4.369036"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.782984"
                                 y3="-3.7901"
                                 z3="-2.067059"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.307417"
                                 y3="-4.227726"
                                 z3="-2.827476"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.99869"
                                 y3="-7.247525"
                                 z3="-1.459135"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.203751"
                                 y3="-3.007849"
                                 z3="-4.373798"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.99235"
                                 y3="-8.695013"
                                 z3="-1.328169"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.022211"
                                 y3="-5.947363"
                                 z3="0.100709"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.355093"
                                 y3="-6.190696"
                                 z3="-2.217721"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.031385"
                                 y3="-2.986968"
                                 z3="-4.895086"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.268559"
                                 y3="-8.785857"
                                 z3="-2.159403"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.883252"
                                 y3="-7.186405"
                                 z3="-2.998982"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.292106"
                                 y3="-5.315948"
                                 z3="-0.064103"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.388844"
                                 y3="-5.451626"
                                 z3="-5.077645"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.246227"
                                 y3="-7.465717"
                                 z3="-5.195933"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.611594"
                                 y3="-7.38044"
                                 z3="0.440297"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.5989,-7.8221,-.431;4.5401,-3.4228,-1.8879;5.3841,-5.8942,-3.9382;1.2253,-7.1318,-3.737;2.0125,-5.5854,-4.2876;2.795,-8.1022,-4.6092;.744,-5.2879,-2.0989;-.1167,-7.4805,-4.8005;1.3716,-8.7117,-2.5745;3.5673,-6.0201,-2.0552;4.9569,-5.086,-4.369;1.783,-3.7901,-2.0671;3.3074,-4.2277,-2.8275;4.9987,-7.2475,-1.4591;3.2038,-3.0078,-4.3738;3.9924,-8.695,-1.3282;5.0222,-5.9474,.1007;.3551,-6.1907,-2.2177;4.0314,-2.987,-4.8951;2.2686,-8.7859,-2.1594;5.8833,-7.1864,-2.999;4.2921,-5.3159,-.0641;4.3888,-5.4516,-5.0776;3.2462,-7.4657,-5.1959;6.6116,-7.3804,.4403;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <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">-6.17059519</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00881009</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">0.00203188</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">0.00881009</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00203188</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11630000</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">0.02476606</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="6.552273"
                                 y3="-7.836744"
                                 z3="-0.404944"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.524984"
                                 y3="-3.442395"
                                 z3="-1.872315"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.396418"
                                 y3="-5.907548"
                                 z3="-3.948835"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.225134"
                                 y3="-7.134959"
                                 z3="-3.735419"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.009033"
                                 y3="-5.580765"
                                 z3="-4.278413"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.797659"
                                 y3="-8.099367"
                                 z3="-4.604052"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.745359"
                                 y3="-5.303039"
                                 z3="-2.08662"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.116721"
                                 y3="-7.475954"
                                 z3="-4.801013"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.360472"
                                 y3="-8.716475"
                                 z3="-2.570194"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.563935"
                                 y3="-6.029524"
                                 z3="-2.067923"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.979918"
                                 y3="-5.075764"
                                 z3="-4.355031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.768473"
                                 y3="-3.795861"
                                 z3="-2.066335"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.294535"
                                 y3="-4.244195"
                                 z3="-2.820892"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.98375"
                                 y3="-7.271954"
                                 z3="-1.466219"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.206516"
                                 y3="-3.017168"
                                 z3="-4.367602"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.967648"
                                 y3="-8.709566"
                                 z3="-1.326851"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.007674"
                                 y3="-5.958513"
                                 z3="0.091609"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.354165"
                                 y3="-6.205549"
                                 z3="-2.209926"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.052084"
                                 y3="-2.97763"
                                 z3="-4.857829"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.257911"
                                 y3="-8.788749"
                                 z3="-2.154209"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.852671"
                                 y3="-7.249488"
                                 z3="-3.0193"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.327269"
                                 y3="-5.281961"
                                 z3="-0.102063"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.443908"
                                 y3="-5.406593"
                                 z3="-5.104432"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.263322"
                                 y3="-7.450054"
                                 z3="-5.165377"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.645066"
                                 y3="-7.26414"
                                 z3="0.381592"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.5523,-7.8367,-.4049;4.525,-3.4424,-1.8723;5.3964,-5.9075,-3.9488;1.2251,-7.135,-3.7354;2.009,-5.5808,-4.2784;2.7977,-8.0994,-4.6041;.7454,-5.303,-2.0866;-.1167,-7.476,-4.801;1.3605,-8.7165,-2.5702;3.5639,-6.0295,-2.0679;4.9799,-5.0758,-4.355;1.7685,-3.7959,-2.0663;3.2945,-4.2442,-2.8209;4.9837,-7.272,-1.4662;3.2065,-3.0172,-4.3676;3.9676,-8.7096,-1.3269;5.0077,-5.9585,.0916;.3542,-6.2055,-2.2099;4.0521,-2.9776,-4.8578;2.2579,-8.7887,-2.1542;5.8527,-7.2495,-3.0193;4.3273,-5.282,-.1021;4.4439,-5.4066,-5.1044;3.2633,-7.4501,-5.1654;6.6451,-7.2641,.3816;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <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">-6.17113688</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00826188</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">0.00212724</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">0.00826188</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212724</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04665495</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">0.01571856</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="6.511007"
                                 y3="-7.849793"
                                 z3="-0.378212"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.520336"
                                 y3="-3.453591"
                                 z3="-1.872158"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.384646"
                                 y3="-5.908851"
                                 z3="-3.950742"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.223218"
                                 y3="-7.137284"
                                 z3="-3.728544"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.996376"
                                 y3="-5.577831"
                                 z3="-4.27279"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.787798"
                                 y3="-8.094622"
                                 z3="-4.610978"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.7480"
                                 y3="-5.313367"
                                 z3="-2.06947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.12801"
                                 y3="-7.473061"
                                 z3="-4.783481"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.366615"
                                 y3="-8.72527"
                                 z3="-2.567279"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.566838"
                                 y3="-6.034887"
                                 z3="-2.089116"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.996267"
                                 y3="-5.076752"
                                 z3="-4.344212"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.764873"
                                 y3="-3.789512"
                                 z3="-2.06891"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.288058"
                                 y3="-4.25471"
                                 z3="-2.822262"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.975767"
                                 y3="-7.280471"
                                 z3="-1.472635"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.206824"
                                 y3="-3.029535"
                                 z3="-4.37474"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.970472"
                                 y3="-8.725532"
                                 z3="-1.355623"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.979394"
                                 y3="-5.967832"
                                 z3="0.099262"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.36412"
                                 y3="-6.219767"
                                 z3="-2.189105"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.062815"
                                 y3="-2.983827"
                                 z3="-4.845878"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.267623"
                                 y3="-8.795826"
                                 z3="-2.159003"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.858203"
                                 y3="-7.248408"
                                 z3="-3.023785"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.369039"
                                 y3="-5.237329"
                                 z3="-0.125841"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.490563"
                                 y3="-5.380516"
                                 z3="-5.125186"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.262531"
                                 y3="-7.434432"
                                 z3="-5.15146"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.630083"
                                 y3="-7.230947"
                                 z3="0.369555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.511,-7.8498,-.3782;4.5203,-3.4536,-1.8722;5.3846,-5.9089,-3.9507;1.2232,-7.1373,-3.7285;1.9964,-5.5778,-4.2728;2.7878,-8.0946,-4.611;.748,-5.3134,-2.0695;-.128,-7.4731,-4.7835;1.3666,-8.7253,-2.5673;3.5668,-6.0349,-2.0891;4.9963,-5.0768,-4.3442;1.7649,-3.7895,-2.0689;3.2881,-4.2547,-2.8223;4.9758,-7.2805,-1.4726;3.2068,-3.0295,-4.3747;3.9705,-8.7255,-1.3556;4.9794,-5.9678,.0993;.3641,-6.2198,-2.1891;4.0628,-2.9838,-4.8459;2.2676,-8.7958,-2.159;5.8582,-7.2484,-3.0238;4.369,-5.2373,-.1258;4.4906,-5.3805,-5.1252;3.2625,-7.4344,-5.1515;6.6301,-7.2309,.3696;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <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">-6.17149586</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01076141</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">0.00266358</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">0.01076141</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00266358</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04306712</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">0.01151039</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="6.499671"
                                 y3="-7.860939"
                                 z3="-0.366237"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.511448"
                                 y3="-3.454981"
                                 z3="-1.867157"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.377799"
                                 y3="-5.923978"
                                 z3="-3.951473"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.220526"
                                 y3="-7.137486"
                                 z3="-3.723357"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.986482"
                                 y3="-5.578335"
                                 z3="-4.270552"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.790135"
                                 y3="-8.084497"
                                 z3="-4.603336"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.728499"
                                 y3="-5.303902"
                                 z3="-2.077677"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.128083"
                                 y3="-7.484242"
                                 z3="-4.778113"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.373527"
                                 y3="-8.727525"
                                 z3="-2.564387"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.565646"
                                 y3="-6.039927"
                                 z3="-2.093305"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.004384"
                                 y3="-5.069675"
                                 z3="-4.338858"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.75781"
                                 y3="-3.80041"
                                 z3="-2.070176"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.283656"
                                 y3="-4.257169"
                                 z3="-2.823224"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.973995"
                                 y3="-7.290545"
                                 z3="-1.476789"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.200975"
                                 y3="-3.028935"
                                 z3="-4.374301"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.973279"
                                 y3="-8.738785"
                                 z3="-1.36277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.981519"
                                 y3="-5.964935"
                                 z3="0.086126"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.359922"
                                 y3="-6.217414"
                                 z3="-2.185421"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.06072"
                                 y3="-2.97759"
                                 z3="-4.838353"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.274632"
                                 y3="-8.798707"
                                 z3="-2.156566"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.850372"
                                 y3="-7.260312"
                                 z3="-3.030961"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.412106"
                                 y3="-5.20997"
                                 z3="-0.163616"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.516896"
                                 y3="-5.360562"
                                 z3="-5.135672"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.274049"
                                 y3="-7.417493"
                                 z3="-5.126392"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.613491"
                                 y3="-7.235639"
                                 z3="0.379974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.4997,-7.8609,-.3662;4.5114,-3.455,-1.8672;5.3778,-5.924,-3.9515;1.2205,-7.1375,-3.7234;1.9865,-5.5783,-4.2706;2.7901,-8.0845,-4.6033;.7285,-5.3039,-2.0777;-.1281,-7.4842,-4.7781;1.3735,-8.7275,-2.5644;3.5656,-6.0399,-2.0933;5.0044,-5.0697,-4.3389;1.7578,-3.8004,-2.0702;3.2837,-4.2572,-2.8232;4.974,-7.2905,-1.4768;3.201,-3.0289,-4.3743;3.9733,-8.7388,-1.3628;4.9815,-5.9649,.0861;.3599,-6.2174,-2.1854;4.0607,-2.9776,-4.8384;2.2746,-8.7987,-2.1566;5.8504,-7.2603,-3.031;4.4121,-5.21,-.1636;4.5169,-5.3606,-5.1357;3.274,-7.4175,-5.1264;6.6135,-7.2356,.38;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17178672</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00705643</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">0.00164070</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">0.00705643</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164070</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10195840</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">0.02177638</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="6.470631"
                                 y3="-7.891435"
                                 z3="-0.343375"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.493857"
                                 y3="-3.465831"
                                 z3="-1.854407"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.376104"
                                 y3="-5.932498"
                                 z3="-3.93508"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.212937"
                                 y3="-7.144673"
                                 z3="-3.72641"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.972804"
                                 y3="-5.580934"
                                 z3="-4.263143"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.78831"
                                 y3="-8.074981"
                                 z3="-4.606784"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.70223"
                                 y3="-5.314089"
                                 z3="-2.079921"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.130057"
                                 y3="-7.498214"
                                 z3="-4.786798"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.371401"
                                 y3="-8.740035"
                                 z3="-2.575074"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.557678"
                                 y3="-6.047942"
                                 z3="-2.095251"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.015822"
                                 y3="-5.069034"
                                 z3="-4.324067"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.743884"
                                 y3="-3.809774"
                                 z3="-2.069988"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.270106"
                                 y3="-4.26142"
                                 z3="-2.822455"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.96071"
                                 y3="-7.299309"
                                 z3="-1.47366"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.195478"
                                 y3="-3.029727"
                                 z3="-4.370402"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.951409"
                                 y3="-8.743027"
                                 z3="-1.355371"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.014988"
                                 y3="-5.934932"
                                 z3="0.058299"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.348614"
                                 y3="-6.232812"
                                 z3="-2.185114"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.063767"
                                 y3="-2.957907"
                                 z3="-4.815867"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.267741"
                                 y3="-8.806383"
                                 z3="-2.154652"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.835883"
                                 y3="-7.283885"
                                 z3="-3.024949"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.514065"
                                 y3="-5.145062"
                                 z3="-0.229678"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.561309"
                                 y3="-5.331589"
                                 z3="-5.149061"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.291024"
                                 y3="-7.397409"
                                 z3="-5.096753"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.61276"
                                 y3="-7.231054"
                                 z3="0.36737"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.4706,-7.8914,-.3434;4.4939,-3.4658,-1.8544;5.3761,-5.9325,-3.9351;1.2129,-7.1447,-3.7264;1.9728,-5.5809,-4.2631;2.7883,-8.075,-4.6068;.7022,-5.3141,-2.0799;-.1301,-7.4982,-4.7868;1.3714,-8.74,-2.5751;3.5577,-6.0479,-2.0953;5.0158,-5.069,-4.3241;1.7439,-3.8098,-2.07;3.2701,-4.2614,-2.8225;4.9607,-7.2993,-1.4737;3.1955,-3.0297,-4.3704;3.9514,-8.743,-1.3554;5.015,-5.9349,.0583;.3486,-6.2328,-2.1851;4.0638,-2.9579,-4.8159;2.2677,-8.8064,-2.1547;5.8359,-7.2839,-3.0249;4.5141,-5.1451,-.2297;4.5613,-5.3316,-5.1491;3.291,-7.3974,-5.0968;6.6128,-7.2311,.3674;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17213310</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00689591</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">0.00176146</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">0.00689591</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176146</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29837126</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">0.06564931</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="6.376725"
                                 y3="-7.968778"
                                 z3="-0.275943"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.427731"
                                 y3="-3.50247"
                                 z3="-1.804658"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.366368"
                                 y3="-5.963992"
                                 z3="-3.907905"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.197454"
                                 y3="-7.16454"
                                 z3="-3.738427"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.937555"
                                 y3="-5.584407"
                                 z3="-4.246105"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.796859"
                                 y3="-8.048033"
                                 z3="-4.605609"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.631838"
                                 y3="-5.340998"
                                 z3="-2.096538"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.124073"
                                 y3="-7.538767"
                                 z3="-4.820115"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.358032"
                                 y3="-8.764878"
                                 z3="-2.594777"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.528392"
                                 y3="-6.071075"
                                 z3="-2.102758"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.048736"
                                 y3="-5.064032"
                                 z3="-4.26645"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.689838"
                                 y3="-3.835245"
                                 z3="-2.070278"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.219464"
                                 y3="-4.27522"
                                 z3="-2.814789"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915555"
                                 y3="-7.321158"
                                 z3="-1.463951"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.180545"
                                 y3="-3.032831"
                                 z3="-4.35177"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.877339"
                                 y3="-8.745368"
                                 z3="-1.319254"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.106738"
                                 y3="-5.842479"
                                 z3="-0.042893"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.313527"
                                 y3="-6.271309"
                                 z3="-2.196026"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.071962"
                                 y3="-2.89588"
                                 z3="-4.732651"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.238502"
                                 y3="-8.820239"
                                 z3="-2.135802"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.787992"
                                 y3="-7.355326"
                                 z3="-3.007343"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.812436"
                                 y3="-4.997481"
                                 z3="-0.446581"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.707994"
                                 y3="-5.263002"
                                 z3="-5.159517"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.350147"
                                 y3="-7.347008"
                                 z3="-4.997002"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.645799"
                                 y3="-7.209437"
                                 z3="0.284549"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3767,-7.9688,-.2759;4.4277,-3.5025,-1.8047;5.3664,-5.964,-3.9079;1.1975,-7.1645,-3.7384;1.9376,-5.5844,-4.2461;2.7969,-8.048,-4.6056;.6318,-5.341,-2.0965;-.1241,-7.5388,-4.8201;1.358,-8.7649,-2.5948;3.5284,-6.0711,-2.1028;5.0487,-5.064,-4.2664;1.6898,-3.8352,-2.0703;3.2195,-4.2752,-2.8148;4.9156,-7.3212,-1.464;3.1805,-3.0328,-4.3518;3.8773,-8.7454,-1.3193;5.1067,-5.8425,-.0429;.3135,-6.2713,-2.196;4.072,-2.8959,-4.7327;2.2385,-8.8202,-2.1358;5.788,-7.3553,-3.0073;4.8124,-4.9975,-.4466;4.708,-5.263,-5.1595;3.3501,-7.347,-4.997;6.6458,-7.2094,.2845;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <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">-6.17249208</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01817771</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">0.00436151</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">0.01817771</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00436151</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05966928</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">0.01814459</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="6.404471"
                                 y3="-7.964516"
                                 z3="-0.297183"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.450259"
                                 y3="-3.509699"
                                 z3="-1.802721"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.367027"
                                 y3="-5.950339"
                                 z3="-3.900573"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.20368"
                                 y3="-7.163274"
                                 z3="-3.741102"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.938373"
                                 y3="-5.58008"
                                 z3="-4.251489"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.802119"
                                 y3="-8.047767"
                                 z3="-4.61737"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.647477"
                                 y3="-5.343623"
                                 z3="-2.094519"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.12074"
                                 y3="-7.539044"
                                 z3="-4.818749"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.366709"
                                 y3="-8.759822"
                                 z3="-2.595746"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.52846"
                                 y3="-6.072345"
                                 z3="-2.101115"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.021927"
                                 y3="-5.078053"
                                 z3="-4.2804"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.70317"
                                 y3="-3.82661"
                                 z3="-2.057736"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.229028"
                                 y3="-4.269477"
                                 z3="-2.807661"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.926627"
                                 y3="-7.307316"
                                 z3="-1.46356"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.18792"
                                 y3="-3.024668"
                                 z3="-4.338543"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.889667"
                                 y3="-8.732421"
                                 z3="-1.312437"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.124935"
                                 y3="-5.829346"
                                 z3="-0.054413"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.319001"
                                 y3="-6.269991"
                                 z3="-2.199329"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.071847"
                                 y3="-2.910335"
                                 z3="-4.743422"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.246362"
                                 y3="-8.815416"
                                 z3="-2.13561"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.802333"
                                 y3="-7.32015"
                                 z3="-3.007905"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.763559"
                                 y3="-5.001775"
                                 z3="-0.444759"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.650753"
                                 y3="-5.308871"
                                 z3="-5.154411"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.339341"
                                 y3="-7.349501"
                                 z3="-5.036058"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.59915"
                                 y3="-7.249516"
                                 z3="0.344218"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.4045,-7.9645,-.2972;4.4503,-3.5097,-1.8027;5.367,-5.9503,-3.9006;1.2037,-7.1633,-3.7411;1.9384,-5.5801,-4.2515;2.8021,-8.0478,-4.6174;.6475,-5.3436,-2.0945;-.1207,-7.539,-4.8187;1.3667,-8.7598,-2.5957;3.5285,-6.0723,-2.1011;5.0219,-5.0781,-4.2804;1.7032,-3.8266,-2.0577;3.229,-4.2695,-2.8077;4.9266,-7.3073,-1.4636;3.1879,-3.0247,-4.3385;3.8897,-8.7324,-1.3124;5.1249,-5.8293,-.0544;.319,-6.27,-2.1993;4.0718,-2.9103,-4.7434;2.2464,-8.8154,-2.1356;5.8023,-7.3201,-3.0079;4.7636,-5.0018,-.4448;4.6508,-5.3089,-5.1544;3.3393,-7.3495,-5.0361;6.5991,-7.2495,.3442;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <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">-6.17287975</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00906193</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">0.00272378</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">0.00906193</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272378</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04739150</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">0.01554407</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="6.390544"
                                 y3="-7.961492"
                                 z3="-0.291202"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.451191"
                                 y3="-3.540908"
                                 z3="-1.779578"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.370613"
                                 y3="-5.941929"
                                 z3="-3.901902"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.213937"
                                 y3="-7.162734"
                                 z3="-3.746132"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.942456"
                                 y3="-5.56982"
                                 z3="-4.254754"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.824085"
                                 y3="-8.052172"
                                 z3="-4.603796"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.648159"
                                 y3="-5.342238"
                                 z3="-2.110313"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.102095"
                                 y3="-7.540098"
                                 z3="-4.832016"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.358818"
                                 y3="-8.750602"
                                 z3="-2.592331"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.512196"
                                 y3="-6.083741"
                                 z3="-2.102692"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.007001"
                                 y3="-5.087401"
                                 z3="-4.278959"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.693742"
                                 y3="-3.831124"
                                 z3="-2.042746"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.219288"
                                 y3="-4.280449"
                                 z3="-2.791373"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.921776"
                                 y3="-7.309146"
                                 z3="-1.462251"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.199528"
                                 y3="-3.023043"
                                 z3="-4.310085"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.869147"
                                 y3="-8.720163"
                                 z3="-1.284199"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.147105"
                                 y3="-5.814722"
                                 z3="-0.088025"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.307329"
                                 y3="-6.264656"
                                 z3="-2.219624"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.084836"
                                 y3="-2.921655"
                                 z3="-4.714977"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.235332"
                                 y3="-8.804862"
                                 z3="-2.125494"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.793493"
                                 y3="-7.332182"
                                 z3="-3.013414"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.747133"
                                 y3="-5.000642"
                                 z3="-0.476629"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.635709"
                                 y3="-5.314086"
                                 z3="-5.154837"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.355714"
                                 y3="-7.355159"
                                 z3="-5.032089"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.63642"
                                 y3="-7.218929"
                                 z3="0.296827"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3905,-7.9615,-.2912;4.4512,-3.5409,-1.7796;5.3706,-5.9419,-3.9019;1.2139,-7.1627,-3.7461;1.9425,-5.5698,-4.2548;2.8241,-8.0522,-4.6038;.6482,-5.3422,-2.1103;-.1021,-7.5401,-4.832;1.3588,-8.7506,-2.5923;3.5122,-6.0837,-2.1027;5.007,-5.0874,-4.279;1.6937,-3.8311,-2.0427;3.2193,-4.2804,-2.7914;4.9218,-7.3091,-1.4623;3.1995,-3.023,-4.3101;3.8691,-8.7202,-1.2842;5.1471,-5.8147,-.088;.3073,-6.2647,-2.2196;4.0848,-2.9217,-4.715;2.2353,-8.8049,-2.1255;5.7935,-7.3322,-3.0134;4.7471,-5.0006,-.4766;4.6357,-5.3141,-5.1548;3.3557,-7.3552,-5.0321;6.6364,-7.2189,.2968;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17317675</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00727455</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">0.00198630</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">0.00727455</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00198630</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20538027</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">0.05363347</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="6.309556"
                                 y3="-7.997644"
                                 z3="-0.239073"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.394495"
                                 y3="-3.580353"
                                 z3="-1.717476"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.351869"
                                 y3="-5.966743"
                                 z3="-3.883042"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.223568"
                                 y3="-7.171318"
                                 z3="-3.757653"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.927072"
                                 y3="-5.556467"
                                 z3="-4.251842"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.859021"
                                 y3="-8.034371"
                                 z3="-4.588568"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.599247"
                                 y3="-5.364041"
                                 z3="-2.128216"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.068253"
                                 y3="-7.566863"
                                 z3="-4.864443"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.354882"
                                 y3="-8.752311"
                                 z3="-2.59784"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.467421"
                                 y3="-6.102529"
                                 z3="-2.107388"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.013866"
                                 y3="-5.085541"
                                 z3="-4.231905"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.639245"
                                 y3="-3.845941"
                                 z3="-2.035086"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.171937"
                                 y3="-4.29456"
                                 z3="-2.76809"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.883501"
                                 y3="-7.321207"
                                 z3="-1.452763"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.199731"
                                 y3="-3.020859"
                                 z3="-4.267798"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.801863"
                                 y3="-8.70289"
                                 z3="-1.21858"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.239631"
                                 y3="-5.747479"
                                 z3="-0.21239"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.271015"
                                 y3="-6.289925"
                                 z3="-2.247142"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.09694"
                                 y3="-2.914697"
                                 z3="-4.644576"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.213852"
                                 y3="-8.795974"
                                 z3="-2.095989"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.743092"
                                 y3="-7.394108"
                                 z3="-3.009492"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.944115"
                                 y3="-4.925685"
                                 z3="-0.682009"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.725357"
                                 y3="-5.260213"
                                 z3="-5.149456"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.414083"
                                 y3="-7.324266"
                                 z3="-4.961819"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.686349"
                                 y3="-7.207969"
                                 z3="0.200042"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3096,-7.9976,-.2391;4.3945,-3.5804,-1.7175;5.3519,-5.9667,-3.883;1.2236,-7.1713,-3.7577;1.9271,-5.5565,-4.2518;2.859,-8.0344,-4.5886;.5992,-5.364,-2.1282;-.0683,-7.5669,-4.8644;1.3549,-8.7523,-2.5978;3.4674,-6.1025,-2.1074;5.0139,-5.0855,-4.2319;1.6392,-3.8459,-2.0351;3.1719,-4.2946,-2.7681;4.8835,-7.3212,-1.4528;3.1997,-3.0209,-4.2678;3.8019,-8.7029,-1.2186;5.2396,-5.7475,-.2124;.271,-6.2899,-2.2471;4.0969,-2.9147,-4.6446;2.2139,-8.796,-2.096;5.7431,-7.3941,-3.0095;4.9441,-4.9257,-.682;4.7254,-5.2602,-5.1495;3.4141,-7.3243,-4.9618;6.6863,-7.208,.2;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <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">-6.17342887</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01020813</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">0.00225895</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">0.01020813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225895</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30098542</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">0.06458619</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="6.383899"
                                 y3="-7.991414"
                                 z3="-0.301925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.431757"
                                 y3="-3.48153"
                                 z3="-1.806064"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.355905"
                                 y3="-5.944024"
                                 z3="-3.914137"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.225845"
                                 y3="-7.154426"
                                 z3="-3.745985"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.952683"
                                 y3="-5.559538"
                                 z3="-4.260726"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.835356"
                                 y3="-8.045701"
                                 z3="-4.603155"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.646254"
                                 y3="-5.343453"
                                 z3="-2.101672"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.088119"
                                 y3="-7.528437"
                                 z3="-4.833286"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.366028"
                                 y3="-8.744839"
                                 z3="-2.59718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.501047"
                                 y3="-6.058084"
                                 z3="-2.079925"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.015328"
                                 y3="-5.075466"
                                 z3="-4.270869"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.679352"
                                 y3="-3.816194"
                                 z3="-2.061404"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.211197"
                                 y3="-4.269884"
                                 z3="-2.797366"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.921474"
                                 y3="-7.30575"
                                 z3="-1.448377"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.18308"
                                 y3="-3.034701"
                                 z3="-4.336049"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.86868"
                                 y3="-8.716759"
                                 z3="-1.273113"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.169515"
                                 y3="-5.846112"
                                 z3="-0.055205"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.302376"
                                 y3="-6.263862"
                                 z3="-2.223126"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.057334"
                                 y3="-2.974743"
                                 z3="-4.771616"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.239623"
                                 y3="-8.794395"
                                 z3="-2.128433"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.786833"
                                 y3="-7.332405"
                                 z3="-3.003651"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.716914"
                                 y3="-5.03199"
                                 z3="-0.381024"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.641187"
                                 y3="-5.307949"
                                 z3="-5.143302"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.361675"
                                 y3="-7.347644"
                                 z3="-5.03653"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.698233"
                                 y3="-7.254654"
                                 z3="0.261529"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3839,-7.9914,-.3019;4.4318,-3.4815,-1.8061;5.3559,-5.944,-3.9141;1.2258,-7.1544,-3.746;1.9527,-5.5595,-4.2607;2.8354,-8.0457,-4.6032;.6463,-5.3435,-2.1017;-.0881,-7.5284,-4.8333;1.366,-8.7448,-2.5972;3.501,-6.0581,-2.0799;5.0153,-5.0755,-4.2709;1.6794,-3.8162,-2.0614;3.2112,-4.2699,-2.7974;4.9215,-7.3057,-1.4484;3.1831,-3.0347,-4.336;3.8687,-8.7168,-1.2731;5.1695,-5.8461,-.0552;.3024,-6.2639,-2.2231;4.0573,-2.9747,-4.7716;2.2396,-8.7944,-2.1284;5.7868,-7.3324,-3.0037;4.7169,-5.032,-.381;4.6412,-5.3079,-5.1433;3.3617,-7.3476,-5.0365;6.6982,-7.2547,.2615;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17294275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00745922</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">0.00238037</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">0.00745922</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238037</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08642876</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">0.01742500</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="6.378361"
                                 y3="-7.981216"
                                 z3="-0.295015"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.430504"
                                 y3="-3.522795"
                                 z3="-1.768787"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.355952"
                                 y3="-5.947106"
                                 z3="-3.900198"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.223455"
                                 y3="-7.160248"
                                 z3="-3.74546"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.955076"
                                 y3="-5.567735"
                                 z3="-4.257731"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.836037"
                                 y3="-8.052714"
                                 z3="-4.594301"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.641628"
                                 y3="-5.344354"
                                 z3="-2.10697"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.086569"
                                 y3="-7.53891"
                                 z3="-4.837025"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.361193"
                                 y3="-8.746886"
                                 z3="-2.591048"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.497149"
                                 y3="-6.07281"
                                 z3="-2.087607"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.015459"
                                 y3="-5.073769"
                                 z3="-4.269734"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.680884"
                                 y3="-3.828435"
                                 z3="-2.050734"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.212907"
                                 y3="-4.275804"
                                 z3="-2.788745"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.917981"
                                 y3="-7.310611"
                                 z3="-1.459853"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.196334"
                                 y3="-3.018768"
                                 z3="-4.308233"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.861164"
                                 y3="-8.716115"
                                 z3="-1.268019"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.179222"
                                 y3="-5.812789"
                                 z3="-0.110801"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.297232"
                                 y3="-6.2645"
                                 z3="-2.227391"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.071142"
                                 y3="-2.953916"
                                 z3="-4.741813"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.23422"
                                 y3="-8.796175"
                                 z3="-2.11836"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.781746"
                                 y3="-7.342025"
                                 z3="-3.013356"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.74108"
                                 y3="-5.006309"
                                 z3="-0.467453"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.649345"
                                 y3="-5.2919"
                                 z3="-5.149845"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.362942"
                                 y3="-7.357173"
                                 z3="-5.030542"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.669013"
                                 y3="-7.240893"
                                 z3="0.276428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3784,-7.9812,-.295;4.4305,-3.5228,-1.7688;5.356,-5.9471,-3.9002;1.2235,-7.1602,-3.7455;1.9551,-5.5677,-4.2577;2.836,-8.0527,-4.5943;.6416,-5.3444,-2.107;-.0866,-7.5389,-4.837;1.3612,-8.7469,-2.591;3.4971,-6.0728,-2.0876;5.0155,-5.0738,-4.2697;1.6809,-3.8284,-2.0507;3.2129,-4.2758,-2.7887;4.918,-7.3106,-1.4599;3.1963,-3.0188,-4.3082;3.8612,-8.7161,-1.268;5.1792,-5.8128,-.1108;.2972,-6.2645,-2.2274;4.0711,-2.9539,-4.7418;2.2342,-8.7962,-2.1184;5.7817,-7.342,-3.0134;4.7411,-5.0063,-.4675;4.6493,-5.2919,-5.1498;3.3629,-7.3572,-5.0305;6.669,-7.2409,.2764;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <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">-6.17338848</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00355407</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">0.00099499</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">0.00355407</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099499</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08539163</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">0.01924988</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="6.359926"
                                 y3="-7.995983"
                                 z3="-0.283367"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.408318"
                                 y3="-3.542255"
                                 z3="-1.740694"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.359106"
                                 y3="-5.948265"
                                 z3="-3.887068"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.221518"
                                 y3="-7.163342"
                                 z3="-3.749328"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.947778"
                                 y3="-5.568178"
                                 z3="-4.259141"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.843538"
                                 y3="-8.048107"
                                 z3="-4.585213"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.618404"
                                 y3="-5.341199"
                                 z3="-2.125219"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.079095"
                                 y3="-7.553369"
                                 z3="-4.84839"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.358278"
                                 y3="-8.744958"
                                 z3="-2.587524"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.489569"
                                 y3="-6.083209"
                                 z3="-2.092355"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.014604"
                                 y3="-5.074686"
                                 z3="-4.251184"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.661032"
                                 y3="-3.838922"
                                 z3="-2.047685"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.196494"
                                 y3="-4.282651"
                                 z3="-2.779139"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.91262"
                                 y3="-7.313064"
                                 z3="-1.461173"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.192744"
                                 y3="-3.016951"
                                 z3="-4.290041"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.846068"
                                 y3="-8.711298"
                                 z3="-1.259852"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.219146"
                                 y3="-5.786504"
                                 z3="-0.155361"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.281381"
                                 y3="-6.264271"
                                 z3="-2.241381"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.070823"
                                 y3="-2.947459"
                                 z3="-4.716604"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.228254"
                                 y3="-8.79189"
                                 z3="-2.106966"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.773706"
                                 y3="-7.350903"
                                 z3="-3.016275"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.826472"
                                 y3="-4.969276"
                                 z3="-0.544137"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.674164"
                                 y3="-5.287877"
                                 z3="-5.142585"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.374392"
                                 y3="-7.350336"
                                 z3="-5.013209"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.664217"
                                 y3="-7.2490"
                                 z3="0.271297"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3599,-7.996,-.2834;4.4083,-3.5423,-1.7407;5.3591,-5.9483,-3.8871;1.2215,-7.1633,-3.7493;1.9478,-5.5682,-4.2591;2.8435,-8.0481,-4.5852;.6184,-5.3412,-2.1252;-.0791,-7.5534,-4.8484;1.3583,-8.745,-2.5875;3.4896,-6.0832,-2.0924;5.0146,-5.0747,-4.2512;1.661,-3.8389,-2.0477;3.1965,-4.2827,-2.7791;4.9126,-7.3131,-1.4612;3.1927,-3.017,-4.29;3.8461,-8.7113,-1.2599;5.2191,-5.7865,-.1554;.2814,-6.2643,-2.2414;4.0708,-2.9475,-4.7166;2.2283,-8.7919,-2.107;5.7737,-7.3509,-3.0163;4.8265,-4.9693,-.5441;4.6742,-5.2879,-5.1426;3.3744,-7.3503,-5.0132;6.6642,-7.249,.2713;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17362800</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00549179</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">0.00123729</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">0.00549179</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123729</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09654951</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">0.02432547</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="6.314642"
                                 y3="-8.011343"
                                 z3="-0.247663"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.389453"
                                 y3="-3.555903"
                                 z3="-1.721395"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.349223"
                                 y3="-5.959431"
                                 z3="-3.87254"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.225123"
                                 y3="-7.166063"
                                 z3="-3.755859"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.936645"
                                 y3="-5.559386"
                                 z3="-4.254652"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.856319"
                                 y3="-8.032212"
                                 z3="-4.58951"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.601775"
                                 y3="-5.358132"
                                 z3="-2.123178"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.067502"
                                 y3="-7.562328"
                                 z3="-4.861895"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.364157"
                                 y3="-8.750257"
                                 z3="-2.598219"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.471217"
                                 y3="-6.089326"
                                 z3="-2.091625"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.016786"
                                 y3="-5.080041"
                                 z3="-4.229137"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.639444"
                                 y3="-3.839285"
                                 z3="-2.042921"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.1755"
                                 y3="-4.289568"
                                 z3="-2.768503"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.894659"
                                 y3="-7.319061"
                                 z3="-1.450511"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.191449"
                                 y3="-3.017809"
                                 z3="-4.274033"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.815844"
                                 y3="-8.706715"
                                 z3="-1.234873"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.25123"
                                 y3="-5.756444"
                                 z3="-0.205753"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.270337"
                                 y3="-6.282185"
                                 z3="-2.247406"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.073841"
                                 y3="-2.950696"
                                 z3="-4.692188"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.226223"
                                 y3="-8.79053"
                                 z3="-2.101767"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.74541"
                                 y3="-7.379522"
                                 z3="-3.010419"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.922476"
                                 y3="-4.928879"
                                 z3="-0.640686"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.714065"
                                 y3="-5.271306"
                                 z3="-5.138633"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.396194"
                                 y3="-7.324784"
                                 z3="-4.989461"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.688947"
                                 y3="-7.242747"
                                 z3="0.230237"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH3Mo2O8.H3MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h3,6-7H;2-4H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoO1OHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3146,-8.0113,-.2477;4.3895,-3.5559,-1.7214;5.3492,-5.9594,-3.8725;1.2251,-7.1661,-3.7559;1.9366,-5.5594,-4.2547;2.8563,-8.0322,-4.5895;.6018,-5.3581,-2.1232;-.0675,-7.5623,-4.8619;1.3642,-8.7503,-2.5982;3.4712,-6.0893,-2.0916;5.0168,-5.08,-4.2291;1.6394,-3.8393,-2.0429;3.1755,-4.2896,-2.7685;4.8947,-7.3191,-1.4505;3.1914,-3.0178,-4.274;3.8158,-8.7067,-1.2349;5.2512,-5.7564,-.2058;.2703,-6.2822,-2.2474;4.0738,-2.9507,-4.6922;2.2262,-8.7905,-2.1018;5.7454,-7.3795,-3.0104;4.9225,-4.9289,-.6407;4.7141,-5.2713,-5.1386;3.3962,-7.3248,-4.9895;6.6889,-7.2427,.2302;/R:/0/N:13,14,15,2,12,1,17,16,21,10;4,6,9,18,5,8;11/E:(4,5)(6,7)(8,9);(2,3,4)(5,6);/CRV:4.1,5.1,8.1,9.1;5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <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">-6.17380118</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00495205</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">0.00112901</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">0.00495205</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112901</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02351664</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">0.00640932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</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="6.305246"
                                 y3="-8.022866"
                                 z3="-0.245184"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.386607"
                                 y3="-3.545395"
                                 z3="-1.730055"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.347146"
                                 y3="-5.959476"
                                 z3="-3.874607"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.228533"
                                 y3="-7.166598"
                                 z3="-3.756702"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.939208"
                                 y3="-5.558681"
                                 z3="-4.254358"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.860582"
                                 y3="-8.030786"
                                 z3="-4.590056"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.59824"
                                 y3="-5.357178"
                                 z3="-2.127007"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.061965"
                                 y3="-7.563327"
                                 z3="-4.864594"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.365894"
                                 y3="-8.75133"
                                 z3="-2.600048"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.464396"
                                 y3="-6.085593"
                                 z3="-2.087232"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.020069"
                                 y3="-5.07689"
                                 z3="-4.225634"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.634672"
                                 y3="-3.838505"
                                 z3="-2.043768"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.170795"
                                 y3="-4.28852"
                                 z3="-2.769361"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.889897"
                                 y3="-7.31778"
                                 z3="-1.444379"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.185279"
                                 y3="-3.019582"
                                 z3="-4.278028"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.808737"
                                 y3="-8.70306"
                                 z3="-1.22299"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.262271"
                                 y3="-5.758392"
                                 z3="-0.203426"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.269552"
                                 y3="-6.282095"
                                 z3="-2.250901"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.065855"
                                 y3="-2.955915"
                                 z3="-4.700176"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.225191"
                                 y3="-8.788712"
                                 z3="-2.099192"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.738088"
                                 y3="-7.384377"
                                 z3="-3.004586"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.922996"
                                 y3="-4.929451"
                                 z3="-0.627915"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.719894"
                                 y3="-5.261135"
                                 z3="-5.137291"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.40381"
                                 y3="-7.322155"
                                 z3="-4.983185"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.712464"
                                 y3="-7.256157"
                                 z3="0.208085"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3052,-8.0229,-.2452;4.3866,-3.5454,-1.7301;5.3471,-5.9595,-3.8746;1.2285,-7.1666,-3.7567;1.9392,-5.5587,-4.2544;2.8606,-8.0308,-4.5901;.5982,-5.3572,-2.127;-.062,-7.5633,-4.8646;1.3659,-8.7513,-2.6;3.4644,-6.0856,-2.0872;5.0201,-5.0769,-4.2256;1.6347,-3.8385,-2.0438;3.1708,-4.2885,-2.7694;4.8899,-7.3178,-1.4444;3.1853,-3.0196,-4.278;3.8087,-8.7031,-1.223;5.2623,-5.7584,-.2034;.2696,-6.2821,-2.2509;4.0659,-2.9559,-4.7002;2.2252,-8.7887,-2.0992;5.7381,-7.3844,-3.0046;4.923,-4.9295,-.6279;4.7199,-5.2611,-5.1373;3.4038,-7.3222,-4.9832;6.7125,-7.2562,.2081;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17390167</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00314717</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">0.00067198</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">0.00314717</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02784417</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">0.00595915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</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="6.301654"
                                 y3="-8.027283"
                                 z3="-0.246031"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.393308"
                                 y3="-3.539489"
                                 z3="-1.73941"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.346417"
                                 y3="-5.959203"
                                 z3="-3.879206"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.232437"
                                 y3="-7.165703"
                                 z3="-3.755936"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.942601"
                                 y3="-5.557013"
                                 z3="-4.253738"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.862151"
                                 y3="-8.028978"
                                 z3="-4.595683"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.603788"
                                 y3="-5.360046"
                                 z3="-2.120398"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.059659"
                                 y3="-7.560451"
                                 z3="-4.862358"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.370435"
                                 y3="-8.75275"
                                 z3="-2.603211"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.458889"
                                 y3="-6.081367"
                                 z3="-2.083792"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.021457"
                                 y3="-5.075814"
                                 z3="-4.228556"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.638913"
                                 y3="-3.833699"
                                 z3="-2.042533"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.173218"
                                 y3="-4.285902"
                                 z3="-2.771107"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.887999"
                                 y3="-7.315096"
                                 z3="-1.44069"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.184347"
                                 y3="-3.018588"
                                 z3="-4.282265"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.80841"
                                 y3="-8.70098"
                                 z3="-1.215879"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.259637"
                                 y3="-5.76075"
                                 z3="-0.197898"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.273816"
                                 y3="-6.28401"
                                 z3="-2.248033"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.060671"
                                 y3="-2.964293"
                                 z3="-4.714126"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.228422"
                                 y3="-8.788245"
                                 z3="-2.100698"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.73578"
                                 y3="-7.382818"
                                 z3="-3.000305"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.895151"
                                 y3="-4.935364"
                                 z3="-0.60655"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.714054"
                                 y3="-5.260793"
                                 z3="-5.137626"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.40518"
                                 y3="-7.319794"
                                 z3="-4.988025"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.724379"
                                 y3="-7.265527"
                                 z3="0.201461"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.3017,-8.0273,-.246;4.3933,-3.5395,-1.7394;5.3464,-5.9592,-3.8792;1.2324,-7.1657,-3.7559;1.9426,-5.557,-4.2537;2.8622,-8.029,-4.5957;.6038,-5.36,-2.1204;-.0597,-7.5605,-4.8624;1.3704,-8.7528,-2.6032;3.4589,-6.0814,-2.0838;5.0215,-5.0758,-4.2286;1.6389,-3.8337,-2.0425;3.1732,-4.2859,-2.7711;4.888,-7.3151,-1.4407;3.1843,-3.0186,-4.2823;3.8084,-8.701,-1.2159;5.2596,-5.7607,-.1979;.2738,-6.284,-2.248;4.0607,-2.9643,-4.7141;2.2284,-8.7882,-2.1007;5.7358,-7.3828,-3.0003;4.8952,-4.9354,-.6066;4.7141,-5.2608,-5.1376;3.4052,-7.3198,-4.988;6.7244,-7.2655,.2015;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <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">-6.17393477</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128877</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">0.00044181</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">0.00128877</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044181</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02770990</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">0.00650358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</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="6.290355"
                                 y3="-8.03224"
                                 z3="-0.238617"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.388153"
                                 y3="-3.546785"
                                 z3="-1.731044"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.345773"
                                 y3="-5.960585"
                                 z3="-3.874137"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.234094"
                                 y3="-7.166007"
                                 z3="-3.756841"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.940991"
                                 y3="-5.555621"
                                 z3="-4.25402"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.866233"
                                 y3="-8.025117"
                                 z3="-4.595324"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.597321"
                                 y3="-5.360638"
                                 z3="-2.123298"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.054966"
                                 y3="-7.565323"
                                 z3="-4.865154"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.373182"
                                 y3="-8.752465"
                                 z3="-2.603462"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.452293"
                                 y3="-6.08376"
                                 z3="-2.084557"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.022175"
                                 y3="-5.075632"
                                 z3="-4.222626"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.633651"
                                 y3="-3.835534"
                                 z3="-2.039737"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.168041"
                                 y3="-4.287756"
                                 z3="-2.767762"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.884395"
                                 y3="-7.315247"
                                 z3="-1.439358"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.182872"
                                 y3="-3.016192"
                                 z3="-4.275668"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.801894"
                                 y3="-8.698332"
                                 z3="-1.208544"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.270745"
                                 y3="-5.752022"
                                 z3="-0.215913"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.269643"
                                 y3="-6.285136"
                                 z3="-2.251895"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.057567"
                                 y3="-2.966905"
                                 z3="-4.7114"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.229493"
                                 y3="-8.785837"
                                 z3="-2.097221"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.729976"
                                 y3="-7.386672"
                                 z3="-2.999836"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.918395"
                                 y3="-4.925488"
                                 z3="-0.63426"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.722212"
                                 y3="-5.257906"
                                 z3="-5.134737"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.410497"
                                 y3="-7.314626"
                                 z3="-4.983521"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.728471"
                                 y3="-7.272127"
                                 z3="0.196338"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.2904,-8.0322,-.2386;4.3882,-3.5468,-1.731;5.3458,-5.9606,-3.8741;1.2341,-7.166,-3.7568;1.941,-5.5556,-4.254;2.8662,-8.0251,-4.5953;.5973,-5.3606,-2.1233;-.055,-7.5653,-4.8652;1.3732,-8.7525,-2.6035;3.4523,-6.0838,-2.0846;5.0222,-5.0756,-4.2226;1.6337,-3.8355,-2.0397;3.168,-4.2878,-2.7678;4.8844,-7.3152,-1.4394;3.1829,-3.0162,-4.2757;3.8019,-8.6983,-1.2085;5.2707,-5.752,-.2159;.2696,-6.2851,-2.2519;4.0576,-2.9669,-4.7114;2.2295,-8.7858,-2.0972;5.73,-7.3867,-2.9998;4.9184,-4.9255,-.6343;4.7222,-5.2579,-5.1347;3.4105,-7.3146,-4.9835;6.7285,-7.2721,.1963;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <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">-6.17396365</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131339</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">0.00033944</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">0.00131339</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033944</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01106171</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">0.00348794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</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="6.284057"
                                 y3="-8.03687"
                                 z3="-0.235503"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.3873"
                                 y3="-3.54941"
                                 z3="-1.728504"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.348025"
                                 y3="-5.957809"
                                 z3="-3.867844"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.234619"
                                 y3="-7.164762"
                                 z3="-3.756566"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.940426"
                                 y3="-5.554909"
                                 z3="-4.255849"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.865976"
                                 y3="-8.023246"
                                 z3="-4.596911"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.595047"
                                 y3="-5.359812"
                                 z3="-2.122364"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.05378"
                                 y3="-7.568051"
                                 z3="-4.864324"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.37691"
                                 y3="-8.751193"
                                 z3="-2.602959"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.449506"
                                 y3="-6.083951"
                                 z3="-2.085844"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.02316"
                                 y3="-5.074139"
                                 z3="-4.220644"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.633168"
                                 y3="-3.835594"
                                 z3="-2.037776"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.167023"
                                 y3="-4.287994"
                                 z3="-2.766856"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.885271"
                                 y3="-7.313873"
                                 z3="-1.439765"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.179775"
                                 y3="-3.013803"
                                 z3="-4.273998"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.802177"
                                 y3="-8.69709"
                                 z3="-1.209923"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.273169"
                                 y3="-5.750766"
                                 z3="-0.220898"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.26722"
                                 y3="-6.283753"
                                 z3="-2.253548"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.0497"
                                 y3="-2.974352"
                                 z3="-4.720128"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2339"
                                 y3="-8.78285"
                                 z3="-2.097178"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.730788"
                                 y3="-7.3819"
                                 z3="-3.000555"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.929456"
                                 y3="-4.921527"
                                 z3="-0.641387"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.722411"
                                 y3="-5.26002"
                                 z3="-5.131875"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.410135"
                                 y3="-7.313158"
                                 z3="-4.985805"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.728017"
                                 y3="-7.283124"
                                 z3="0.204411"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.2841,-8.0369,-.2355;4.3873,-3.5494,-1.7285;5.348,-5.9578,-3.8678;1.2346,-7.1648,-3.7566;1.9404,-5.5549,-4.2558;2.866,-8.0232,-4.5969;.595,-5.3598,-2.1224;-.0538,-7.5681,-4.8643;1.3769,-8.7512,-2.603;3.4495,-6.084,-2.0858;5.0232,-5.0741,-4.2206;1.6332,-3.8356,-2.0378;3.167,-4.288,-2.7669;4.8853,-7.3139,-1.4398;3.1798,-3.0138,-4.274;3.8022,-8.6971,-1.2099;5.2732,-5.7508,-.2209;.2672,-6.2838,-2.2535;4.0497,-2.9744,-4.7201;2.2339,-8.7828,-2.0972;5.7308,-7.3819,-3.0006;4.9295,-4.9215,-.6414;4.7224,-5.26,-5.1319;3.4101,-7.3132,-4.9858;6.728,-7.2831,.2044;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <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">-6.17397547</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122329</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">0.00031415</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">0.00122329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031415</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00532112</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">0.00177094</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</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="6.28326"
                                 y3="-8.038705"
                                 z3="-0.235423"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.387888"
                                 y3="-3.551456"
                                 z3="-1.726676"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.349392"
                                 y3="-5.956293"
                                 z3="-3.865966"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.234835"
                                 y3="-7.164054"
                                 z3="-3.756992"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.941757"
                                 y3="-5.554924"
                                 z3="-4.256882"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.865648"
                                 y3="-8.023756"
                                 z3="-4.597428"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.595341"
                                 y3="-5.358928"
                                 z3="-2.122212"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.053172"
                                 y3="-7.568334"
                                 z3="-4.864882"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.377849"
                                 y3="-8.749854"
                                 z3="-2.602494"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.447699"
                                 y3="-6.084402"
                                 z3="-2.085444"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.022961"
                                 y3="-5.073455"
                                 z3="-4.220188"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.633694"
                                 y3="-3.834835"
                                 z3="-2.035949"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.166961"
                                 y3="-4.287858"
                                 z3="-2.76576"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.885884"
                                 y3="-7.312083"
                                 z3="-1.439491"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.179344"
                                 y3="-3.012555"
                                 z3="-4.272312"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.802479"
                                 y3="-8.695574"
                                 z3="-1.211575"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.273034"
                                 y3="-5.749505"
                                 z3="-0.221942"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.265848"
                                 y3="-6.28195"
                                 z3="-2.255835"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.046179"
                                 y3="-2.978697"
                                 z3="-4.724845"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.235591"
                                 y3="-8.781283"
                                 z3="-2.097683"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.732408"
                                 y3="-7.377622"
                                 z3="-2.999691"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.928208"
                                 y3="-4.920422"
                                 z3="-0.642241"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.718811"
                                 y3="-5.264298"
                                 z3="-5.129242"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.410166"
                                 y3="-7.314668"
                                 z3="-4.987598"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.731391"
                                 y3="-7.288445"
                                 z3="0.206159"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.2833,-8.0387,-.2354;4.3879,-3.5515,-1.7267;5.3494,-5.9563,-3.866;1.2348,-7.1641,-3.757;1.9418,-5.5549,-4.2569;2.8656,-8.0238,-4.5974;.5953,-5.3589,-2.1222;-.0532,-7.5683,-4.8649;1.3778,-8.7499,-2.6025;3.4477,-6.0844,-2.0854;5.023,-5.0735,-4.2202;1.6337,-3.8348,-2.0359;3.167,-4.2879,-2.7658;4.8859,-7.3121,-1.4395;3.1793,-3.0126,-4.2723;3.8025,-8.6956,-1.2116;5.273,-5.7495,-.2219;.2658,-6.282,-2.2558;4.0462,-2.9787,-4.7248;2.2356,-8.7813,-2.0977;5.7324,-7.3776,-2.9997;4.9282,-4.9204,-.6422;4.7188,-5.2643,-5.1292;3.4102,-7.3147,-4.9876;6.7314,-7.2884,.2062;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.17398453</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088105</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">0.00029313</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">0.00088105</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029313</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00845353</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">0.00273932</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">-2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">15.99491400 15.99491400 1.00782500 97.90540600 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 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">6113.7191 8272.0477 11863.8610</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">44.665</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.750</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">85.471</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">164.885</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">90.740</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">92.517</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">80.544</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">86.506</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">3.349594</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="69">-91.859 -51.068 33.204 42.549 68.352 80.914 91.533 103.649 108.460 123.399 134.612 146.144 165.843 176.517 189.036 193.712 203.005 207.026 218.818 229.010 241.882 245.906 251.819 257.235 262.925 272.256 284.822 303.472 312.567 336.514 336.899 352.432 358.748 375.777 390.371 413.348 486.182 499.970 519.046 534.444 541.271 550.595 553.564 583.564 591.468 616.409 642.032 717.336 768.029 789.734 805.016 815.432 829.034 837.500 843.765 874.614 892.562 943.448 960.030 970.962 1587.650 3088.998 3279.590 3358.830 3390.491 3637.112 3652.423 3672.512 3686.223</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.108 -0.020 -0.225 -0.025 -0.044 0.096 -0.061 0.007 0.070 0.056 -0.013 0.024 0.120 -0.047 -0.015 0.071 -0.119 0.176 -0.101 0.084 -0.150 0.146 -0.095 -0.050 -0.049 0.098 0.194 -0.109 0.001 0.122 -0.044 0.044 0.075 -0.034 0.067 -0.116 0.011 -0.002 0.020 -0.033 -0.002 -0.041 0.076 0.026 0.036 -0.022 0.009 0.087 -0.002 -0.067 0.015 -0.139 0.104 -0.191 0.071 -0.039 0.023 -0.033 0.088 0.168 -0.311 0.149 -0.252 -0.028 -0.051 0.062 -0.110 0.059 0.093 0.272 -0.173 0.361 0.163 -0.046 -0.238 -0.056 -0.014 -0.082 -0.097 -0.034 0.108 0.012 0.015 0.108 0.084 -0.017 0.064 -0.031 0.010 -0.002 0.028 0.048 -0.110 0.200 0.008 0.092 -0.060 0.041 0.206 0.124 -0.129 -0.109 -0.096 0.004 -0.007 0.048 0.047 0.115 -0.063 0.163 -0.271 0.003 0.020 -0.046 -0.089 -0.005 -0.034 0.174 -0.008 -0.071 -0.058 -0.036 -0.063 -0.185 -0.073 0.081 0.393 -0.100 0.372 0.217 -0.065 0.007 0.096 -0.130 -0.051 -0.122 0.098 -0.077 -0.176 -0.054 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                            units="nonsi2:1e-40.esu2.cm2">1132.687949 272.994953 1902.913558 494.037738 500.021335 267.578846 471.929683 870.924375 68.746881 1453.257335 549.808942 2309.819491 295.831822 1389.741614 391.270880 1554.113059 3519.886916 651.713303 152.150044 1503.296975 381.066115 408.496705 3102.745020 229.430234 950.032117 2617.229186 529.302043 1661.757374 989.067987 1352.385876 297.339514 1393.551979 1231.963062 1792.855180 744.019666 576.518752 1123.338617 116.179509 1889.539434 874.330245 9872.823813 1696.875709 369.042892 536.555839 3876.135798 1353.908682 2886.955305 5326.885922 2043.011442 2281.621432 632.636876 1220.187023 1671.635168 1499.704465 2637.396653 1426.643217 1242.802001 321.029977 1088.539039 492.783305 216.290456 1306.498716 1232.274140 536.388819 825.026179 175.853185 239.181649 164.118814 64.193447</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="69"
                            units="nonsi2:km.mole-1">-26.080208 -3.494472 15.837668 5.269008 8.566804 5.426923 10.827590 22.626747 1.868970 44.950163 18.551328 84.612853 12.297583 61.489016 18.539638 75.460146 179.107605 33.818935 8.345137 86.293503 23.103703 25.178881 195.845178 14.793069 62.610735 178.606631 37.788061 126.404881 77.490302 114.072653 25.109023 123.105331 110.781086 168.870170 72.801401 59.732039 136.895047 14.559669 245.832688 117.126663 1339.474656 234.185519 51.206226 78.484042 574.656312 209.187968 464.595587 957.798438 393.302225 451.650553 127.654806 249.397539 347.369884 314.824687 557.795352 312.759002 278.047108 75.917429 261.943116 119.932313 86.073658 1011.590210 1012.989667 451.591553 701.145996 160.318991 218.971190 151.077453 59.313063</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-91.859 -51.068</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">96.501 88.714</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.083 -0.059</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.063 0.016</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">-0.114 -0.003</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">23.166 3.624</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00744528 0.00871912</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">21.126323 29.274752</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <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">6113.7191 8272.0477 11863.8610</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">44.665</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.750</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">92.683</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">172.097</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">91.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">93.722</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">84.453</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">90.415</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.28326"
                        y3="-8.038705"
                        z3="-0.235423"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.387888"
                        y3="-3.551456"
                        z3="-1.726676"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.349392"
                        y3="-5.956293"
                        z3="-3.865966"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.234835"
                        y3="-7.164054"
                        z3="-3.756992"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.941757"
                        y3="-5.554924"
                        z3="-4.256882"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.865648"
                        y3="-8.023756"
                        z3="-4.597428"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.595341"
                        y3="-5.358928"
                        z3="-2.122212"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.053172"
                        y3="-7.568334"
                        z3="-4.864882"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.377849"
                        y3="-8.749854"
                        z3="-2.602494"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.447699"
                        y3="-6.084402"
                        z3="-2.085444"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.022961"
                        y3="-5.073455"
                        z3="-4.220188"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.633694"
                        y3="-3.834835"
                        z3="-2.035949"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.166961"
                        y3="-4.287858"
                        z3="-2.76576"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="4.885884"
                        y3="-7.312083"
                        z3="-1.439491"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.179344"
                        y3="-3.012555"
                        z3="-4.272312"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.802479"
                        y3="-8.695574"
                        z3="-1.211575"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.273034"
                        y3="-5.749505"
                        z3="-0.221942"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.265848"
                        y3="-6.28195"
                        z3="-2.255835"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.046179"
                        y3="-2.978697"
                        z3="-4.724845"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.235591"
                        y3="-8.781283"
                        z3="-2.097683"/>
                  <atom elementType="O"
                        id="a21"
                        x3="5.732408"
                        y3="-7.377622"
                        z3="-2.999691"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.928208"
                        y3="-4.920422"
                        z3="-0.642241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.718811"
                        y3="-5.264298"
                        z3="-5.129242"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.410166"
                        y3="-7.314668"
                        z3="-4.987598"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.731391"
                        y3="-7.288445"
                        z3="0.206159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="H8Mo3O14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.81159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.7H2O.7O/h;;;7*1H2;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH6Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-6,8-9,12H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;14;4;11;1;6;18;9;15;17;2;5;8;10;12;16;21/rA:25nOO1HMoOOHO1OOOO1MoMoOO1OOHHO1HHHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;s1;/rC:6.2833,-8.0387,-.2354;4.3879,-3.5515,-1.7267;5.3494,-5.9563,-3.866;1.2348,-7.1641,-3.757;1.9418,-5.5549,-4.2569;2.8656,-8.0238,-4.5974;.5953,-5.3589,-2.1222;-.0532,-7.5683,-4.8649;1.3778,-8.7499,-2.6025;3.4477,-6.0844,-2.0854;5.023,-5.0735,-4.2202;1.6337,-3.8348,-2.0359;3.167,-4.2879,-2.7658;4.8859,-7.3121,-1.4395;3.1793,-3.0126,-4.2723;3.8025,-8.6956,-1.2116;5.273,-5.7495,-.2219;.2658,-6.282,-2.2558;4.0462,-2.9787,-4.7248;2.2356,-8.7813,-2.0977;5.7324,-7.3776,-2.9997;4.9282,-4.9204,-.6422;4.7188,-5.2643,-5.1292;3.4102,-7.3147,-4.9876;6.7314,-7.2884,.2062;/R:/0/N:4,14,13,6,9,18,8,1,17,16,21,15,2,12,5,10;11/E:(4,5,6)(8,9)(10,11)(13,14);/CRV:7.1,10.1,11.1,13.1,14.1;</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">47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</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">-7.076 -7.005 -6.992 -6.915 -6.778 -6.742 -6.576 -6.482 -6.439 -6.279 -3.641 -3.457 -3.379 -3.076 -2.928 -2.560 -2.485 -1.952 -1.594 -0.847</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">0.00000000015461</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00010859806524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007518319065</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.8034 -0.7681 0.3683 2.3038 -0.8814 -0.8305 0.3040 -0.7486 -0.8010 -0.9943 -0.6807 -0.7572 2.2601 2.3216 -0.7933 -0.8044 -0.8685 -0.8434 0.2968 0.3026 -0.8146 0.3014 0.3365 0.2873 0.3070</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="25">1.8782 1.9816 0.4906 0.1486 1.9622 1.8790 0.5530 1.9834 1.8751 1.9452 1.8427 1.9849 0.1698 0.1120 1.8756 1.9811 1.8720 1.8700 0.5944 0.5544 1.9814 0.5567 0.5794 0.6013 0.5858</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="25">4.8990 4.7634 0.1411 -0.1611 4.8988 4.9231 0.1430 4.7440 4.9019 5.0306 4.8049 4.7491 -0.1280 -0.1141 4.8918 4.8019 4.9692 4.9480 0.1088 0.1430 4.8109 0.1419 0.0841 0.1114 0.1072</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="25">0.0262 0.0230 0.0000 3.7087 0.0204 0.0285 0.0000 0.0212 0.0240 0.0184 0.0331 0.0232 3.6980 3.6804 0.0259 0.0214 0.0273 0.0253 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="25">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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="25">-0.640865 -0.798995 0.066392 2.620118 -0.968838 -0.667361 0.031099 -0.874493 -0.639939 -1.048522 -0.285395 -0.787805 2.620749 2.607789 -0.625469 -0.830367 -0.680447 -0.690908 0.091977 0.047769 -0.825043 0.023951 0.123532 0.051307 0.079765</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="25">-0.828823 -0.667572 0.254575 1.996745 -0.790551 -0.860908 0.302770 -0.703761 -0.785277 -0.710974 -0.649850 -0.649160 1.949829 1.927847 -0.821995 -0.662950 -0.857584 -0.850361 0.374543 0.309418 -0.699448 0.285901 0.409735 0.334335 0.393516</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="25">-0.861094 -0.704119 0.272367 2.146139 -0.876903 -0.892543 0.404561 -0.738764 -0.794370 -0.882800 -0.747761 -0.713735 2.120360 2.001994 -0.820729 -0.717021 -0.852478 -0.929653 0.374496 0.361400 -0.662272 0.319545 0.461943 0.331461 0.399974</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-23.58718649 65.83165110 22.19136390</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">73.36632936</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">133.49814379 186.60354015 29.68792090 -306.27154604 -177.48573905 172.77340225</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-103.2732</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-1.7339</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">74.6064</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-130.3309</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-7.2710</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-168.0027</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
