<?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 11:16:20</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="0.6413"
                        y3="-6.0094"
                        z3="-1.9295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7876"
                        y3="-3.3483"
                        z3="-2.0528"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.9551"
                        y3="-3.4301"
                        z3="-5.2374"/>
                  <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="-0.4653"
                        y3="-7.6001"
                        z3="-4.3531"/>
                  <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="H"
                        id="a14"
                        x3="2.7434"
                        y3="-8.6158"
                        z3="-2.1878"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.3807"
                        y3="-2.9624"
                        z3="-4.5928"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.2052"
                        y3="-5.8700"
                        z3="-4.8024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8101"
                        y3="-7.3364"
                        z3="-5.4686"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8436"
                        y3="-8.4562"
                        z3="-4.0204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="H6Mo2O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.874</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH4MoO5.H2MoO5/c2*2-1(3,4,5)6/h2-5H;2-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOO1OO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.6413,-6.0094,-1.9295;4.7876,-3.3483,-2.0528;3.9551,-3.4301,-5.2374;1.2657,-7.0081,-3.535;1.765,-5.5084,-4.3879;2.6777,-7.9485,-4.7182;1.0352,-5.0956,-1.9638;-.4653,-7.6001,-4.3531;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;2.7434,-8.6158,-2.1878;3.3807,-2.9624,-4.5928;4.2052,-5.87,-4.8024;2.8101,-7.3364,-5.4686;-.8436,-8.4562,-4.0204;/R:/0/N:4,1,6,8,9,5;13,11,15,2,10,12/E:(2,3,4,5);(2,3)(4,5,6)/CRV:6.1;4.1,5.1,6.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="160" startLine="158">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="164" startLine="162">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="173" startLine="166">
                     <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 11:16:19</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 11:16:19</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 11:16:18</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">-4.39677341</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09066606</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">0.02441229</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">0.09066606</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02441229</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28459664</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">0.11751986</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="0.715039"
                                 y3="-5.820786"
                                 z3="-2.044969"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.68842"
                                 y3="-3.632862"
                                 z3="-1.885885"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.956365"
                                 y3="-3.33367"
                                 z3="-5.109129"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.301445"
                                 y3="-6.960111"
                                 z3="-3.555647"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.753239"
                                 y3="-5.540921"
                                 z3="-4.522438"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.678556"
                                 y3="-7.999777"
                                 z3="-4.68132"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.104926"
                                 y3="-4.908346"
                                 z3="-2.180128"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.432826"
                                 y3="-7.617074"
                                 z3="-4.26939"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.845598"
                                 y3="-8.371155"
                                 z3="-2.276705"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.42324"
                                 y3="-6.135478"
                                 z3="-2.518761"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.800414"
                                 y3="-5.07234"
                                 z3="-4.578514"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.88065"
                                 y3="-3.813302"
                                 z3="-2.261123"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.461922"
                                 y3="-4.294797"
                                 z3="-2.960475"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.817113"
                                 y3="-8.423497"
                                 z3="-2.109434"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.370034"
                                 y3="-2.928379"
                                 z3="-4.432615"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.235943"
                                 y3="-5.775787"
                                 z3="-4.957135"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.802832"
                                 y3="-7.45244"
                                 z3="-5.482913"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.785867"
                                 y3="-8.438989"
                                 z3="-3.848118"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH4MoO5.H2MoO5/c2*2-1(3,4,5)6/h2-5H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOO1OO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.715,-5.8208,-2.045;4.6884,-3.6329,-1.8859;3.9564,-3.3337,-5.1091;1.3014,-6.9601,-3.5556;1.7532,-5.5409,-4.5224;2.6786,-7.9998,-4.6813;1.1049,-4.9083,-2.1801;-.4328,-7.6171,-4.2694;1.8456,-8.3712,-2.2767;3.4232,-6.1355,-2.5188;4.8004,-5.0723,-4.5785;1.8806,-3.8133,-2.2611;3.4619,-4.2948,-2.9605;2.8171,-8.4235,-2.1094;3.37,-2.9284,-4.4326;4.2359,-5.7758,-4.9571;2.8028,-7.4524,-5.4829;-.7859,-8.439,-3.8481;/R:/0/N:4,1,6,8,9,5;13,11,15,2,10,12/E:(2,3,4,5);(2,3)(4,5,6)/CRV:6.1;4.1,5.1,6.1</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">-4.40702988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12297918</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">0.02807557</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">0.12297918</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02807557</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30455493</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">0.09501898</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="0.608883"
                                 y3="-5.847959"
                                 z3="-2.049628"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.734697"
                                 y3="-3.908992"
                                 z3="-1.851154"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.041715"
                                 y3="-3.391878"
                                 z3="-5.082056"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.322042"
                                 y3="-6.91171"
                                 z3="-3.530755"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.671336"
                                 y3="-5.513975"
                                 z3="-4.527983"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.747917"
                                 y3="-7.873455"
                                 z3="-4.640909"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.932353"
                                 y3="-4.890969"
                                 z3="-2.162323"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.337682"
                                 y3="-7.670699"
                                 z3="-4.241289"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.941925"
                                 y3="-8.276082"
                                 z3="-2.250879"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.118685"
                                 y3="-6.184027"
                                 z3="-2.658857"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.716502"
                                 y3="-5.161364"
                                 z3="-4.6364"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.916195"
                                 y3="-3.709023"
                                 z3="-2.279793"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.451008"
                                 y3="-4.367624"
                                 z3="-2.975236"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.907234"
                                 y3="-8.266498"
                                 z3="-2.089369"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.507701"
                                 y3="-2.935153"
                                 z3="-4.392903"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.098997"
                                 y3="-5.787596"
                                 z3="-5.056432"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.858021"
                                 y3="-7.319765"
                                 z3="-5.442346"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.620487"
                                 y3="-8.50294"
                                 z3="-3.806388"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.6089,-5.848,-2.0496;4.7347,-3.909,-1.8512;4.0417,-3.3919,-5.0821;1.322,-6.9117,-3.5308;1.6713,-5.514,-4.528;2.7479,-7.8735,-4.6409;.9324,-4.891,-2.1623;-.3377,-7.6707,-4.2413;1.9419,-8.2761,-2.2509;3.1187,-6.184,-2.6589;4.7165,-5.1614,-4.6364;1.9162,-3.709,-2.2798;3.451,-4.3676,-2.9752;2.9072,-8.2665,-2.0894;3.5077,-2.9352,-4.3929;4.099,-5.7876,-5.0564;2.858,-7.3198,-5.4423;-.6205,-8.5029,-3.8064;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.41576566</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03458949</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">0.01497352</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">0.03458949</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01497352</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14770896</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">0.05361816</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="0.580448"
                                 y3="-5.917657"
                                 z3="-2.025235"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.792287"
                                 y3="-3.761283"
                                 z3="-1.907783"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.008465"
                                 y3="-3.388002"
                                 z3="-5.132934"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.310095"
                                 y3="-6.947762"
                                 z3="-3.516995"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.701311"
                                 y3="-5.526529"
                                 z3="-4.471755"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.724607"
                                 y3="-7.914117"
                                 z3="-4.637223"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.928322"
                                 y3="-4.962345"
                                 z3="-2.097436"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.34837"
                                 y3="-7.644574"
                                 z3="-4.282702"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.854993"
                                 y3="-8.371821"
                                 z3="-2.267907"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.232859"
                                 y3="-6.102857"
                                 z3="-2.580513"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.743679"
                                 y3="-5.117445"
                                 z3="-4.640534"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.958259"
                                 y3="-3.655497"
                                 z3="-2.274222"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.496574"
                                 y3="-4.300146"
                                 z3="-2.981007"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.81485"
                                 y3="-8.394233"
                                 z3="-2.084966"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.477013"
                                 y3="-2.917792"
                                 z3="-4.450158"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.136326"
                                 y3="-5.775726"
                                 z3="-5.024375"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.864193"
                                 y3="-7.340141"
                                 z3="-5.419168"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.65887"
                                 y3="-8.481782"
                                 z3="-3.879788"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5804,-5.9177,-2.0252;4.7923,-3.7613,-1.9078;4.0085,-3.388,-5.1329;1.3101,-6.9478,-3.517;1.7013,-5.5265,-4.4718;2.7246,-7.9141,-4.6372;.9283,-4.9623,-2.0974;-.3484,-7.6446,-4.2827;1.855,-8.3718,-2.2679;3.2329,-6.1029,-2.5805;4.7437,-5.1174,-4.6405;1.9583,-3.6555,-2.2742;3.4966,-4.3001,-2.981;2.8148,-8.3942,-2.085;3.477,-2.9178,-4.4502;4.1363,-5.7757,-5.0244;2.8642,-7.3401,-5.4192;-.6589,-8.4818,-3.8798;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.42158761</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03536644</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">0.01013921</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">0.03536644</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01013921</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03946140</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">0.01793700</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="0.60921"
                                 y3="-5.903892"
                                 z3="-2.037517"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.764912"
                                 y3="-3.752066"
                                 z3="-1.891435"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.003443"
                                 y3="-3.398692"
                                 z3="-5.118709"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.33196"
                                 y3="-6.939262"
                                 z3="-3.521317"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.698567"
                                 y3="-5.523057"
                                 z3="-4.491507"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.698904"
                                 y3="-7.935616"
                                 z3="-4.671113"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.967783"
                                 y3="-4.949972"
                                 z3="-2.109564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.332812"
                                 y3="-7.630384"
                                 z3="-4.260923"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.859384"
                                 y3="-8.372455"
                                 z3="-2.274447"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.218579"
                                 y3="-6.097957"
                                 z3="-2.559375"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.74865"
                                 y3="-5.115248"
                                 z3="-4.613234"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.932525"
                                 y3="-3.656123"
                                 z3="-2.28984"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.48337"
                                 y3="-4.302342"
                                 z3="-2.974323"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.820955"
                                 y3="-8.405518"
                                 z3="-2.101248"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.463434"
                                 y3="-2.92012"
                                 z3="-4.447691"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.154045"
                                 y3="-5.781989"
                                 z3="-5.003861"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.836387"
                                 y3="-7.370419"
                                 z3="-5.458539"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.642252"
                                 y3="-8.464598"
                                 z3="-3.850057"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.6092,-5.9039,-2.0375;4.7649,-3.7521,-1.8914;4.0034,-3.3987,-5.1187;1.332,-6.9393,-3.5213;1.6986,-5.5231,-4.4915;2.6989,-7.9356,-4.6711;.9678,-4.95,-2.1096;-.3328,-7.6304,-4.2609;1.8594,-8.3725,-2.2744;3.2186,-6.098,-2.5594;4.7486,-5.1152,-4.6132;1.9325,-3.6561,-2.2898;3.4834,-4.3023,-2.9743;2.821,-8.4055,-2.1012;3.4634,-2.9201,-4.4477;4.154,-5.782,-5.0039;2.8364,-7.3704,-5.4585;-.6423,-8.4646,-3.8501;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.42408631</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02480777</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">0.00840447</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">0.02480777</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00840447</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08598873</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">0.03246173</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="0.577513"
                                 y3="-5.856144"
                                 z3="-2.0863"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.76724"
                                 y3="-3.798487"
                                 z3="-1.883131"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.972927"
                                 y3="-3.378805"
                                 z3="-5.082331"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.358746"
                                 y3="-6.909333"
                                 z3="-3.514822"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.685475"
                                 y3="-5.510558"
                                 z3="-4.527918"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.680228"
                                 y3="-7.950253"
                                 z3="-4.674093"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.935739"
                                 y3="-4.896033"
                                 z3="-2.158816"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.291108"
                                 y3="-7.625923"
                                 z3="-4.23261"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.839822"
                                 y3="-8.348255"
                                 z3="-2.247407"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.266333"
                                 y3="-6.149257"
                                 z3="-2.601563"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.757527"
                                 y3="-5.081491"
                                 z3="-4.625624"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.927926"
                                 y3="-3.742112"
                                 z3="-2.27224"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.494656"
                                 y3="-4.344283"
                                 z3="-2.973991"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.800814"
                                 y3="-8.392785"
                                 z3="-2.067385"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.425422"
                                 y3="-2.911685"
                                 z3="-4.407531"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.18833"
                                 y3="-5.759169"
                                 z3="-5.039077"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.826534"
                                 y3="-7.411267"
                                 z3="-5.476327"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.597082"
                                 y3="-8.453869"
                                 z3="-3.803537"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5775,-5.8561,-2.0863;4.7672,-3.7985,-1.8831;3.9729,-3.3788,-5.0823;1.3587,-6.9093,-3.5148;1.6855,-5.5106,-4.5279;2.6802,-7.9503,-4.6741;.9357,-4.896,-2.1588;-.2911,-7.6259,-4.2326;1.8398,-8.3483,-2.2474;3.2663,-6.1493,-2.6016;4.7575,-5.0815,-4.6256;1.9279,-3.7421,-2.2722;3.4947,-4.3443,-2.974;2.8008,-8.3928,-2.0674;3.4254,-2.9117,-4.4075;4.1883,-5.7592,-5.0391;2.8265,-7.4113,-5.4763;-.5971,-8.4539,-3.8035;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.42627089</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01935014</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">0.00667981</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">0.01935014</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00667981</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06821757</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">0.02712724</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="0.600817"
                                 y3="-5.84959"
                                 z3="-2.093746"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.719821"
                                 y3="-3.774797"
                                 z3="-1.857125"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.997743"
                                 y3="-3.372283"
                                 z3="-5.071563"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.376262"
                                 y3="-6.906587"
                                 z3="-3.518304"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.69082"
                                 y3="-5.517086"
                                 z3="-4.554735"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.642051"
                                 y3="-7.975963"
                                 z3="-4.712481"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.003957"
                                 y3="-4.900394"
                                 z3="-2.133596"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.291132"
                                 y3="-7.615515"
                                 z3="-4.192048"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.843724"
                                 y3="-8.368291"
                                 z3="-2.262582"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.234982"
                                 y3="-6.130555"
                                 z3="-2.60894"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.769657"
                                 y3="-5.064685"
                                 z3="-4.585716"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.888053"
                                 y3="-3.722611"
                                 z3="-2.317427"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.475763"
                                 y3="-4.327305"
                                 z3="-2.975379"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.806112"
                                 y3="-8.439802"
                                 z3="-2.100416"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.42541"
                                 y3="-2.899498"
                                 z3="-4.421066"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.233011"
                                 y3="-5.770598"
                                 z3="-4.996474"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.792881"
                                 y3="-7.444246"
                                 z3="-5.51926"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.59289"
                                 y3="-8.439905"
                                 z3="-3.753839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.6008,-5.8496,-2.0937;4.7198,-3.7748,-1.8571;3.9977,-3.3723,-5.0716;1.3763,-6.9066,-3.5183;1.6908,-5.5171,-4.5547;2.6421,-7.976,-4.7125;1.004,-4.9004,-2.1336;-.2911,-7.6155,-4.192;1.8437,-8.3683,-2.2626;3.235,-6.1306,-2.6089;4.7697,-5.0647,-4.5857;1.8881,-3.7226,-2.3174;3.4758,-4.3273,-2.9754;2.8061,-8.4398,-2.1004;3.4254,-2.8995,-4.4211;4.233,-5.7706,-4.9965;2.7929,-7.4442,-5.5193;-.5929,-8.4399,-3.7538;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.42790775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02181796</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">0.00668106</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">0.02181796</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00668106</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10077043</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">0.03139719</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="0.562709"
                                 y3="-5.833574"
                                 z3="-2.12917"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.744606"
                                 y3="-3.760167"
                                 z3="-1.874226"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.991298"
                                 y3="-3.388376"
                                 z3="-5.072147"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.384208"
                                 y3="-6.880365"
                                 z3="-3.53235"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.676002"
                                 y3="-5.487182"
                                 z3="-4.576286"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.615665"
                                 y3="-7.958833"
                                 z3="-4.757921"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.004786"
                                 y3="-4.894805"
                                 z3="-2.124061"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.278712"
                                 y3="-7.640215"
                                 z3="-4.165569"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.862562"
                                 y3="-8.366619"
                                 z3="-2.292043"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.19898"
                                 y3="-6.105715"
                                 z3="-2.554295"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.735194"
                                 y3="-5.085625"
                                 z3="-4.565162"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.910194"
                                 y3="-3.672843"
                                 z3="-2.299166"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.480167"
                                 y3="-4.315158"
                                 z3="-2.966513"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.826339"
                                 y3="-8.462283"
                                 z3="-2.154423"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.413715"
                                 y3="-2.903692"
                                 z3="-4.434942"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.252268"
                                 y3="-5.868023"
                                 z3="-4.895704"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.788107"
                                 y3="-7.425268"
                                 z3="-5.559372"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.551045"
                                 y3="-8.470967"
                                 z3="-3.721351"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5627,-5.8336,-2.1292;4.7446,-3.7602,-1.8742;3.9913,-3.3884,-5.0721;1.3842,-6.8804,-3.5324;1.676,-5.4872,-4.5763;2.6157,-7.9588,-4.7579;1.0048,-4.8948,-2.1241;-.2787,-7.6402,-4.1656;1.8626,-8.3666,-2.292;3.199,-6.1057,-2.5543;4.7352,-5.0856,-4.5652;1.9102,-3.6728,-2.2992;3.4802,-4.3152,-2.9665;2.8263,-8.4623,-2.1544;3.4137,-2.9037,-4.4349;4.2523,-5.868,-4.8957;2.7881,-7.4253,-5.5594;-.551,-8.471,-3.7214;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43000733</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01575647</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">0.00521341</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">0.01575647</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00521341</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13984726</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">0.04658004</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="0.497719"
                                 y3="-5.796147"
                                 z3="-2.192591"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.804011"
                                 y3="-3.784909"
                                 z3="-1.895854"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.936691"
                                 y3="-3.293231"
                                 z3="-5.076538"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.388636"
                                 y3="-6.870005"
                                 z3="-3.530748"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.708062"
                                 y3="-5.513022"
                                 z3="-4.612784"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.575323"
                                 y3="-8.003503"
                                 z3="-4.758861"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.004135"
                                 y3="-4.889226"
                                 z3="-2.123676"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.272132"
                                 y3="-7.673818"
                                 z3="-4.127927"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.796788"
                                 y3="-8.388773"
                                 z3="-2.283552"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.17089"
                                 y3="-6.091524"
                                 z3="-2.618373"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.722907"
                                 y3="-4.998578"
                                 z3="-4.607007"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.96914"
                                 y3="-3.660827"
                                 z3="-2.252171"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.514334"
                                 y3="-4.294703"
                                 z3="-2.981855"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.751323"
                                 y3="-8.549026"
                                 z3="-2.163453"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.377924"
                                 y3="-2.835786"
                                 z3="-4.404986"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.392115"
                                 y3="-5.89125"
                                 z3="-4.818011"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.799773"
                                 y3="-7.48445"
                                 z3="-5.557062"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.520596"
                                 y3="-8.500932"
                                 z3="-3.669252"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4977,-5.7961,-2.1926;4.804,-3.7849,-1.8959;3.9367,-3.2932,-5.0765;1.3886,-6.87,-3.5307;1.7081,-5.513,-4.6128;2.5753,-8.0035,-4.7589;1.0041,-4.8892,-2.1237;-.2721,-7.6738,-4.1279;1.7968,-8.3888,-2.2836;3.1709,-6.0915,-2.6184;4.7229,-4.9986,-4.607;1.9691,-3.6608,-2.2522;3.5143,-4.2947,-2.9819;2.7513,-8.549,-2.1635;3.3779,-2.8358,-4.405;4.3921,-5.8913,-4.818;2.7998,-7.4844,-5.5571;-.5206,-8.5009,-3.6693;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43158281</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01915770</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">0.00632550</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">0.01915770</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632550</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12304273</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">0.03531197</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="0.491247"
                                 y3="-5.774716"
                                 z3="-2.19035"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.779987"
                                 y3="-3.780191"
                                 z3="-1.880586"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.93987"
                                 y3="-3.304057"
                                 z3="-5.098706"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.392987"
                                 y3="-6.843543"
                                 z3="-3.541742"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.6855"
                                 y3="-5.49677"
                                 z3="-4.650183"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.548188"
                                 y3="-7.971987"
                                 z3="-4.815739"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.963145"
                                 y3="-4.855087"
                                 z3="-2.13853"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.282767"
                                 y3="-7.693377"
                                 z3="-4.068416"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.833187"
                                 y3="-8.382078"
                                 z3="-2.310769"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.159778"
                                 y3="-6.098978"
                                 z3="-2.601381"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.711685"
                                 y3="-5.027318"
                                 z3="-4.567343"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.964731"
                                 y3="-3.649197"
                                 z3="-2.264499"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.507086"
                                 y3="-4.291826"
                                 z3="-2.981642"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.789782"
                                 y3="-8.566944"
                                 z3="-2.236291"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.395633"
                                 y3="-2.845139"
                                 z3="-4.419155"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.463001"
                                 y3="-5.962933"
                                 z3="-4.694968"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.764182"
                                 y3="-7.445977"
                                 z3="-5.611317"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.490178"
                                 y3="-8.529592"
                                 z3="-3.603082"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4912,-5.7747,-2.1904;4.78,-3.7802,-1.8806;3.9399,-3.3041,-5.0987;1.393,-6.8435,-3.5417;1.6855,-5.4968,-4.6502;2.5482,-7.972,-4.8157;.9631,-4.8551,-2.1385;-.2828,-7.6934,-4.0684;1.8332,-8.3821,-2.3108;3.1598,-6.099,-2.6014;4.7117,-5.0273,-4.5673;1.9647,-3.6492,-2.2645;3.5071,-4.2918,-2.9816;2.7898,-8.5669,-2.2363;3.3956,-2.8451,-4.4192;4.463,-5.9629,-4.695;2.7642,-7.446,-5.6113;-.4902,-8.5296,-3.6031;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43288099</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01692037</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">0.00456924</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">0.01692037</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00456924</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02593038</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">0.01044146</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="0.486859"
                                 y3="-5.783622"
                                 z3="-2.177855"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.775474"
                                 y3="-3.784871"
                                 z3="-1.876967"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.95318"
                                 y3="-3.299062"
                                 z3="-5.113198"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.39125"
                                 y3="-6.846455"
                                 z3="-3.537407"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.671423"
                                 y3="-5.500629"
                                 z3="-4.642902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.565373"
                                 y3="-7.965575"
                                 z3="-4.802647"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.955031"
                                 y3="-4.868756"
                                 z3="-2.12923"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.288364"
                                 y3="-7.68948"
                                 z3="-4.071695"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.835705"
                                 y3="-8.388803"
                                 z3="-2.316099"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.160562"
                                 y3="-6.100049"
                                 z3="-2.615264"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.694906"
                                 y3="-5.035086"
                                 z3="-4.578494"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.964064"
                                 y3="-3.638958"
                                 z3="-2.27295"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.504579"
                                 y3="-4.286709"
                                 z3="-2.986284"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.793014"
                                 y3="-8.567122"
                                 z3="-2.243327"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.421563"
                                 y3="-2.843806"
                                 z3="-4.42239"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.438593"
                                 y3="-5.970262"
                                 z3="-4.69348"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.784957"
                                 y3="-7.423524"
                                 z3="-5.586283"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.491126"
                                 y3="-8.526939"
                                 z3="-3.60823"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4869,-5.7836,-2.1779;4.7755,-3.7849,-1.877;3.9532,-3.2991,-5.1132;1.3913,-6.8465,-3.5374;1.6714,-5.5006,-4.6429;2.5654,-7.9656,-4.8026;.955,-4.8688,-2.1292;-.2884,-7.6895,-4.0717;1.8357,-8.3888,-2.3161;3.1606,-6.1,-2.6153;4.6949,-5.0351,-4.5785;1.9641,-3.639,-2.2729;3.5046,-4.2867,-2.9863;2.793,-8.5671,-2.2433;3.4216,-2.8438,-4.4224;4.4386,-5.9703,-4.6935;2.785,-7.4235,-5.5863;-.4911,-8.5269,-3.6082;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43345447</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01402768</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">0.00357621</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">0.01402768</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357621</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20844505</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">0.05621091</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="0.466041"
                                 y3="-5.789595"
                                 z3="-2.142005"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.755523"
                                 y3="-3.789853"
                                 z3="-1.861319"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.973945"
                                 y3="-3.293446"
                                 z3="-5.184669"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.403586"
                                 y3="-6.823901"
                                 z3="-3.532181"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.593206"
                                 y3="-5.490275"
                                 z3="-4.659672"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.582861"
                                 y3="-7.899735"
                                 z3="-4.840781"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.881307"
                                 y3="-4.875424"
                                 z3="-2.125509"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.290654"
                                 y3="-7.704081"
                                 z3="-4.01094"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.880508"
                                 y3="-8.410607"
                                 z3="-2.367394"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.114642"
                                 y3="-6.081807"
                                 z3="-2.628929"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.614836"
                                 y3="-5.126234"
                                 z3="-4.55958"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.965068"
                                 y3="-3.586548"
                                 z3="-2.326134"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.501226"
                                 y3="-4.254535"
                                 z3="-3.004912"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.836806"
                                 y3="-8.605126"
                                 z3="-2.360776"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.525206"
                                 y3="-2.837513"
                                 z3="-4.442679"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.47089"
                                 y3="-6.089986"
                                 z3="-4.485035"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.767013"
                                 y3="-7.307977"
                                 z3="-5.598002"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.424967"
                                 y3="-8.553069"
                                 z3="-3.544182"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.466,-5.7896,-2.142;4.7555,-3.7899,-1.8613;3.9739,-3.2934,-5.1847;1.4036,-6.8239,-3.5322;1.5932,-5.4903,-4.6597;2.5829,-7.8997,-4.8408;.8813,-4.8754,-2.1255;-.2907,-7.7041,-4.0109;1.8805,-8.4106,-2.3674;3.1146,-6.0818,-2.6289;4.6148,-5.1262,-4.5596;1.9651,-3.5865,-2.3261;3.5012,-4.2545,-3.0049;2.8368,-8.6051,-2.3608;3.5252,-2.8375,-4.4427;4.4709,-6.09,-4.485;2.767,-7.308,-5.598;-.425,-8.5531,-3.5442;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43457950</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01077321</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">0.00315347</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">0.01077321</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315347</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02582661</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">0.01067718</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="0.447963"
                                 y3="-5.790128"
                                 z3="-2.138643"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.756226"
                                 y3="-3.792536"
                                 z3="-1.859586"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.988987"
                                 y3="-3.305155"
                                 z3="-5.190858"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.400021"
                                 y3="-6.818267"
                                 z3="-3.52879"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.57495"
                                 y3="-5.488461"
                                 z3="-4.663755"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.596255"
                                 y3="-7.884201"
                                 z3="-4.82976"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.874171"
                                 y3="-4.882104"
                                 z3="-2.106113"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.284756"
                                 y3="-7.711336"
                                 z3="-4.017391"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.875554"
                                 y3="-8.408077"
                                 z3="-2.36666"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.118033"
                                 y3="-6.086413"
                                 z3="-2.614023"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.599255"
                                 y3="-5.122335"
                                 z3="-4.57803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.964404"
                                 y3="-3.591238"
                                 z3="-2.338275"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.503935"
                                 y3="-4.258784"
                                 z3="-3.005416"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.832623"
                                 y3="-8.601232"
                                 z3="-2.362011"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.551032"
                                 y3="-2.8483"
                                 z3="-4.442547"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.45024"
                                 y3="-6.085386"
                                 z3="-4.503825"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.777333"
                                 y3="-7.285614"
                                 z3="-5.582412"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.409183"
                                 y3="-8.560144"
                                 z3="-3.546604"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.448,-5.7901,-2.1386;4.7562,-3.7925,-1.8596;3.989,-3.3052,-5.1909;1.4,-6.8183,-3.5288;1.575,-5.4885,-4.6638;2.5963,-7.8842,-4.8298;.8742,-4.8821,-2.1061;-.2848,-7.7113,-4.0174;1.8756,-8.4081,-2.3667;3.118,-6.0864,-2.614;4.5993,-5.1223,-4.578;1.9644,-3.5912,-2.3383;3.5039,-4.2588,-3.0054;2.8326,-8.6012,-2.362;3.551,-2.8483,-4.4425;4.4502,-6.0854,-4.5038;2.7773,-7.2856,-5.5824;-.4092,-8.5601,-3.5466;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43494654</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00885469</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">0.00268611</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">0.00885469</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268611</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04954121</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">0.01312145</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="0.444352"
                                 y3="-5.786182"
                                 z3="-2.141008"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.75797"
                                 y3="-3.797339"
                                 z3="-1.852603"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.008515"
                                 y3="-3.297375"
                                 z3="-5.184382"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.408028"
                                 y3="-6.816244"
                                 z3="-3.52571"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.559527"
                                 y3="-5.492858"
                                 z3="-4.676727"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.6096"
                                 y3="-7.87801"
                                 z3="-4.823606"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.869872"
                                 y3="-4.87361"
                                 z3="-2.116572"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.269014"
                                 y3="-7.720204"
                                 z3="-4.01232"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.872229"
                                 y3="-8.417045"
                                 z3="-2.368786"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.109752"
                                 y3="-6.078865"
                                 z3="-2.599688"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.570013"
                                 y3="-5.130213"
                                 z3="-4.591084"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.960366"
                                 y3="-3.585682"
                                 z3="-2.353689"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.505932"
                                 y3="-4.253507"
                                 z3="-3.003298"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.82787"
                                 y3="-8.619121"
                                 z3="-2.372731"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.584093"
                                 y3="-2.83887"
                                 z3="-4.428623"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.400699"
                                 y3="-6.090848"
                                 z3="-4.515655"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.779343"
                                 y3="-7.279144"
                                 z3="-5.578587"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.382106"
                                 y3="-8.564595"
                                 z3="-3.529631"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4444,-5.7862,-2.141;4.758,-3.7973,-1.8526;4.0085,-3.2974,-5.1844;1.408,-6.8162,-3.5257;1.5595,-5.4929,-4.6767;2.6096,-7.878,-4.8236;.8699,-4.8736,-2.1166;-.269,-7.7202,-4.0123;1.8722,-8.417,-2.3688;3.1098,-6.0789,-2.5997;4.57,-5.1302,-4.5911;1.9604,-3.5857,-2.3537;3.5059,-4.2535,-3.0033;2.8279,-8.6191,-2.3727;3.5841,-2.8389,-4.4286;4.4007,-6.0908,-4.5157;2.7793,-7.2791,-5.5786;-.3821,-8.5646,-3.5296;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43532126</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00771487</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">0.00209767</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">0.00771487</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209767</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06394201</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">0.02357741</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="0.430728"
                                 y3="-5.777038"
                                 z3="-2.149759"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.754345"
                                 y3="-3.800637"
                                 z3="-1.837084"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.047517"
                                 y3="-3.267199"
                                 z3="-5.173232"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.416899"
                                 y3="-6.810157"
                                 z3="-3.523371"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.52977"
                                 y3="-5.510157"
                                 z3="-4.710943"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.626735"
                                 y3="-7.866182"
                                 z3="-4.817885"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.866796"
                                 y3="-4.865819"
                                 z3="-2.125787"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.248365"
                                 y3="-7.743276"
                                 z3="-3.991188"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.869411"
                                 y3="-8.431844"
                                 z3="-2.376691"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.092983"
                                 y3="-6.062629"
                                 z3="-2.587336"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.52188"
                                 y3="-5.149951"
                                 z3="-4.6053"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.955257"
                                 y3="-3.570346"
                                 z3="-2.386964"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.51105"
                                 y3="-4.238411"
                                 z3="-3.004213"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.819602"
                                 y3="-8.656487"
                                 z3="-2.407371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.648035"
                                 y3="-2.810903"
                                 z3="-4.402769"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.341547"
                                 y3="-6.107478"
                                 z3="-4.507032"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.767628"
                                 y3="-7.275329"
                                 z3="-5.585187"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.334773"
                                 y3="-8.575868"
                                 z3="-3.482587"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4307,-5.777,-2.1498;4.7543,-3.8006,-1.8371;4.0475,-3.2672,-5.1732;1.4169,-6.8102,-3.5234;1.5298,-5.5102,-4.7109;2.6267,-7.8662,-4.8179;.8668,-4.8658,-2.1258;-.2484,-7.7433,-3.9912;1.8694,-8.4318,-2.3767;3.093,-6.0626,-2.5873;4.5219,-5.15,-4.6053;1.9553,-3.5703,-2.387;3.5111,-4.2384,-3.0042;2.8196,-8.6565,-2.4074;3.648,-2.8109,-4.4028;4.3415,-6.1075,-4.507;2.7676,-7.2753,-5.5852;-.3348,-8.5759,-3.4826;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43575712</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00856295</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">0.00253029</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">0.00856295</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00253029</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06342207</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">0.02430617</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="0.423763"
                                 y3="-5.767718"
                                 z3="-2.160566"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.740519"
                                 y3="-3.803171"
                                 z3="-1.810779"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.096787"
                                 y3="-3.230394"
                                 z3="-5.154448"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.422369"
                                 y3="-6.811227"
                                 z3="-3.520558"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.506308"
                                 y3="-5.545408"
                                 z3="-4.748894"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.638284"
                                 y3="-7.871359"
                                 z3="-4.807139"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.866041"
                                 y3="-4.858103"
                                 z3="-2.142164"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.239999"
                                 y3="-7.763428"
                                 z3="-3.960243"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.867528"
                                 y3="-8.452389"
                                 z3="-2.383581"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.073795"
                                 y3="-6.045969"
                                 z3="-2.587194"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.495107"
                                 y3="-5.140315"
                                 z3="-4.616687"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.949721"
                                 y3="-3.551937"
                                 z3="-2.418705"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.515248"
                                 y3="-4.221269"
                                 z3="-3.002915"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.808972"
                                 y3="-8.704279"
                                 z3="-2.44774"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.711457"
                                 y3="-2.778394"
                                 z3="-4.374363"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.296267"
                                 y3="-6.09484"
                                 z3="-4.521927"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.751355"
                                 y3="-7.299402"
                                 z3="-5.59332"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.306477"
                                 y3="-8.580109"
                                 z3="-3.423477"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4238,-5.7677,-2.1606;4.7405,-3.8032,-1.8108;4.0968,-3.2304,-5.1544;1.4224,-6.8112,-3.5206;1.5063,-5.5454,-4.7489;2.6383,-7.8714,-4.8071;.866,-4.8581,-2.1422;-.24,-7.7634,-3.9602;1.8675,-8.4524,-2.3836;3.0738,-6.046,-2.5872;4.4951,-5.1403,-4.6167;1.9497,-3.5519,-2.4187;3.5152,-4.2213,-3.0029;2.809,-8.7043,-2.4477;3.7115,-2.7784,-4.3744;4.2963,-6.0948,-4.5219;2.7514,-7.2994,-5.5933;-.3065,-8.5801,-3.4235;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43623551</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01033877</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">0.00307468</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">0.01033877</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00307468</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15313451</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">0.05892925</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="0.399195"
                                 y3="-5.74444"
                                 z3="-2.182499"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.707889"
                                 y3="-3.809626"
                                 z3="-1.753005"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.214839"
                                 y3="-3.136228"
                                 z3="-5.115282"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.428726"
                                 y3="-6.811173"
                                 z3="-3.510384"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.431439"
                                 y3="-5.647625"
                                 z3="-4.837793"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.679757"
                                 y3="-7.8783"
                                 z3="-4.764979"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.855821"
                                 y3="-4.846348"
                                 z3="-2.161944"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.230818"
                                 y3="-7.805165"
                                 z3="-3.885658"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.874471"
                                 y3="-8.49835"
                                 z3="-2.407344"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.031725"
                                 y3="-6.003645"
                                 z3="-2.597446"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.430341"
                                 y3="-5.127007"
                                 z3="-4.63932"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.945079"
                                 y3="-3.506417"
                                 z3="-2.498974"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.529926"
                                 y3="-4.176694"
                                 z3="-3.00563"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.784421"
                                 y3="-8.812453"
                                 z3="-2.570602"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.864591"
                                 y3="-2.703365"
                                 z3="-4.308944"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.18124"
                                 y3="-6.071368"
                                 z3="-4.550354"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.733917"
                                 y3="-7.355689"
                                 z3="-5.590863"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.245517"
                                 y3="-8.585818"
                                 z3="-3.293679"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.3992,-5.7444,-2.1825;4.7079,-3.8096,-1.753;4.2148,-3.1362,-5.1153;1.4287,-6.8112,-3.5104;1.4314,-5.6476,-4.8378;2.6798,-7.8783,-4.765;.8558,-4.8463,-2.1619;-.2308,-7.8052,-3.8857;1.8745,-8.4984,-2.4073;3.0317,-6.0036,-2.5974;4.4303,-5.127,-4.6393;1.9451,-3.5064,-2.499;3.5299,-4.1767,-3.0056;2.7844,-8.8125,-2.5706;3.8646,-2.7034,-4.3089;4.1812,-6.0714,-4.5504;2.7339,-7.3557,-5.5909;-.2455,-8.5858,-3.2937;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43734746</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01104712</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">0.00364186</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">0.01104712</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00364186</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16431010</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">0.06928389</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="0.382207"
                                 y3="-5.718971"
                                 z3="-2.204481"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.66506"
                                 y3="-3.811274"
                                 z3="-1.692163"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.344009"
                                 y3="-3.024206"
                                 z3="-5.070375"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.444713"
                                 y3="-6.812326"
                                 z3="-3.495221"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.332254"
                                 y3="-5.792973"
                                 z3="-4.928285"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.738039"
                                 y3="-7.886173"
                                 z3="-4.714478"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.851013"
                                 y3="-4.834176"
                                 z3="-2.176243"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.217787"
                                 y3="-7.843451"
                                 z3="-3.791663"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.863132"
                                 y3="-8.557625"
                                 z3="-2.432955"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.988769"
                                 y3="-5.95391"
                                 z3="-2.61688"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.365097"
                                 y3="-5.088654"
                                 z3="-4.667475"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.947272"
                                 y3="-3.45395"
                                 z3="-2.592696"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.549879"
                                 y3="-4.122267"
                                 z3="-3.013332"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.708297"
                                 y3="-8.953942"
                                 z3="-2.717528"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.028901"
                                 y3="-2.624088"
                                 z3="-4.23419"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.06955"
                                 y3="-6.021905"
                                 z3="-4.589614"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.725118"
                                 y3="-7.432917"
                                 z3="-5.582169"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.16848"
                                 y3="-8.586901"
                                 z3="-3.154951"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.3822,-5.719,-2.2045;4.6651,-3.8113,-1.6922;4.344,-3.0242,-5.0704;1.4447,-6.8123,-3.4952;1.3323,-5.793,-4.9283;2.738,-7.8862,-4.7145;.851,-4.8342,-2.1762;-.2178,-7.8435,-3.7917;1.8631,-8.5576,-2.433;2.9888,-5.9539,-2.6169;4.3651,-5.0887,-4.6675;1.9473,-3.4539,-2.5927;3.5499,-4.1223,-3.0133;2.7083,-8.9539,-2.7175;4.0289,-2.6241,-4.2342;4.0695,-6.0219,-4.5896;2.7251,-7.4329,-5.5822;-.1685,-8.5869,-3.155;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43784709</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01675904</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">0.00545605</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">0.01675904</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00545605</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06826624</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">0.02703210</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="0.382572"
                                 y3="-5.745653"
                                 z3="-2.203421"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.683754"
                                 y3="-3.834391"
                                 z3="-1.699775"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.333324"
                                 y3="-3.034315"
                                 z3="-5.066407"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.42099"
                                 y3="-6.835873"
                                 z3="-3.507951"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.325014"
                                 y3="-5.772831"
                                 z3="-4.904703"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.750387"
                                 y3="-7.897871"
                                 z3="-4.702061"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.846628"
                                 y3="-4.860872"
                                 z3="-2.164965"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.261099"
                                 y3="-7.833137"
                                 z3="-3.822836"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.878509"
                                 y3="-8.520937"
                                 z3="-2.382911"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.000881"
                                 y3="-5.963329"
                                 z3="-2.638606"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.40252"
                                 y3="-5.064562"
                                 z3="-4.678143"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.963366"
                                 y3="-3.453436"
                                 z3="-2.558211"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.554293"
                                 y3="-4.132833"
                                 z3="-3.01209"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.737741"
                                 y3="-8.900311"
                                 z3="-2.649261"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.010321"
                                 y3="-2.622583"
                                 z3="-4.238591"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.072752"
                                 y3="-5.988829"
                                 z3="-4.655387"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.744783"
                                 y3="-7.457676"
                                 z3="-5.576204"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.229693"
                                 y3="-8.600274"
                                 z3="-3.213176"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.3826,-5.7457,-2.2034;4.6838,-3.8344,-1.6998;4.3333,-3.0343,-5.0664;1.421,-6.8359,-3.508;1.325,-5.7728,-4.9047;2.7504,-7.8979,-4.7021;.8466,-4.8609,-2.165;-.2611,-7.8331,-3.8228;1.8785,-8.5209,-2.3829;3.0009,-5.9633,-2.6386;4.4025,-5.0646,-4.6781;1.9634,-3.4534,-2.5582;3.5543,-4.1328,-3.0121;2.7377,-8.9003,-2.6493;4.0103,-2.6226,-4.2386;4.0728,-5.9888,-4.6554;2.7448,-7.4577,-5.5762;-.2297,-8.6003,-3.2132;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.43916336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01173557</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">0.00339506</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">0.01173557</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00339506</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14952990</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">0.06220943</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="0.375206"
                                 y3="-5.750224"
                                 z3="-2.214623"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.658689"
                                 y3="-3.849889"
                                 z3="-1.666124"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.456091"
                                 y3="-2.928976"
                                 z3="-5.038412"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.413716"
                                 y3="-6.858419"
                                 z3="-3.518182"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.201332"
                                 y3="-5.922361"
                                 z3="-4.980953"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.809724"
                                 y3="-7.903507"
                                 z3="-4.673644"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.844199"
                                 y3="-4.884184"
                                 z3="-2.133003"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.295578"
                                 y3="-7.871989"
                                 z3="-3.732441"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.888974"
                                 y3="-8.526337"
                                 z3="-2.359829"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.952475"
                                 y3="-5.908375"
                                 z3="-2.701965"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.351286"
                                 y3="-5.00289"
                                 z3="-4.696942"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.979796"
                                 y3="-3.378915"
                                 z3="-2.619807"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.569568"
                                 y3="-4.070377"
                                 z3="-3.029422"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.627263"
                                 y3="-9.014948"
                                 z3="-2.770953"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.158477"
                                 y3="-2.548896"
                                 z3="-4.187368"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.056434"
                                 y3="-5.938976"
                                 z3="-4.650905"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.763451"
                                 y3="-7.525217"
                                 z3="-5.574544"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.194061"
                                 y3="-8.635231"
                                 z3="-3.125582"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.3752,-5.7502,-2.2146;4.6587,-3.8499,-1.6661;4.4561,-2.929,-5.0384;1.4137,-6.8584,-3.5182;1.2013,-5.9224,-4.981;2.8097,-7.9035,-4.6736;.8442,-4.8842,-2.133;-.2956,-7.872,-3.7324;1.889,-8.5263,-2.3598;2.9525,-5.9084,-2.702;4.3513,-5.0029,-4.6969;1.9798,-3.3789,-2.6198;3.5696,-4.0704,-3.0294;2.6273,-9.0149,-2.771;4.1585,-2.5489,-4.1874;4.0564,-5.939,-4.6509;2.7635,-7.5252,-5.5745;-.1941,-8.6352,-3.1256;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44107958</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01277863</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">0.00401230</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">0.01277863</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00401230</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28435821</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">0.10210396</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="0.419831"
                                 y3="-5.74498"
                                 z3="-2.25359"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.611554"
                                 y3="-3.87565"
                                 z3="-1.615861"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.611009"
                                 y3="-2.775526"
                                 z3="-4.951374"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.429143"
                                 y3="-6.903222"
                                 z3="-3.544171"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.066105"
                                 y3="-6.20373"
                                 z3="-5.095737"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.905922"
                                 y3="-7.938975"
                                 z3="-4.629502"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.91515"
                                 y3="-4.906224"
                                 z3="-2.106615"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.315941"
                                 y3="-7.915417"
                                 z3="-3.600389"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.894052"
                                 y3="-8.546262"
                                 z3="-2.345824"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.901218"
                                 y3="-5.831539"
                                 z3="-2.794031"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.30487"
                                 y3="-4.860884"
                                 z3="-4.731206"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.98909"
                                 y3="-3.267877"
                                 z3="-2.703157"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.57907"
                                 y3="-3.984221"
                                 z3="-3.039427"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.342905"
                                 y3="-9.20339"
                                 z3="-2.911987"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.322722"
                                 y3="-2.436277"
                                 z3="-4.079456"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.985043"
                                 y3="-5.790884"
                                 z3="-4.736535"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.800059"
                                 y3="-7.691681"
                                 z3="-5.569422"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.144759"
                                 y3="-8.642972"
                                 z3="-2.966414"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4198,-5.745,-2.2536;4.6116,-3.8756,-1.6159;4.611,-2.7755,-4.9514;1.4291,-6.9032,-3.5442;1.0661,-6.2037,-5.0957;2.9059,-7.939,-4.6295;.9152,-4.9062,-2.1066;-.3159,-7.9154,-3.6004;1.8941,-8.5463,-2.3458;2.9012,-5.8315,-2.794;4.3049,-4.8609,-4.7312;1.9891,-3.2679,-2.7032;3.5791,-3.9842,-3.0394;2.3429,-9.2034,-2.912;4.3227,-2.4363,-4.0795;3.985,-5.7909,-4.7365;2.8001,-7.6917,-5.5694;-.1448,-8.643,-2.9664;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44154920</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02299729</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">0.00640856</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">0.02299729</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00640856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.26970760</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">0.10389284</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="0.391109"
                                 y3="-5.75035"
                                 z3="-2.232421"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.670049"
                                 y3="-3.871681"
                                 z3="-1.674523"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.436634"
                                 y3="-2.962178"
                                 z3="-5.030359"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.415801"
                                 y3="-6.867742"
                                 z3="-3.529519"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.221373"
                                 y3="-5.934022"
                                 z3="-5.00061"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.805079"
                                 y3="-7.924237"
                                 z3="-4.674238"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.878487"
                                 y3="-4.890367"
                                 z3="-2.11704"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.291396"
                                 y3="-7.882429"
                                 z3="-3.752518"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.90337"
                                 y3="-8.478833"
                                 z3="-2.334765"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.952867"
                                 y3="-5.908526"
                                 z3="-2.72427"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.361455"
                                 y3="-4.974579"
                                 z3="-4.690461"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.977358"
                                 y3="-3.359987"
                                 z3="-2.573524"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.551846"
                                 y3="-4.077952"
                                 z3="-3.019092"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.605141"
                                 y3="-9.000826"
                                 z3="-2.770024"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.11622"
                                 y3="-2.555379"
                                 z3="-4.199133"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.080331"
                                 y3="-5.91413"
                                 z3="-4.661501"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.774127"
                                 y3="-7.540397"
                                 z3="-5.573524"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.232807"
                                 y3="-8.626096"
                                 z3="-3.117178"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.3911,-5.7504,-2.2324;4.67,-3.8717,-1.6745;4.4366,-2.9622,-5.0304;1.4158,-6.8677,-3.5295;1.2214,-5.934,-5.0006;2.8051,-7.9242,-4.6742;.8785,-4.8904,-2.117;-.2914,-7.8824,-3.7525;1.9034,-8.4788,-2.3348;2.9529,-5.9085,-2.7243;4.3615,-4.9746,-4.6905;1.9774,-3.36,-2.5735;3.5518,-4.078,-3.0191;2.6051,-9.0008,-2.77;4.1162,-2.5554,-4.1991;4.0803,-5.9141,-4.6615;2.7741,-7.5404,-5.5735;-.2328,-8.6261,-3.1172;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44180580</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00981388</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">0.00301409</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">0.00981388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00301409</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07867378</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">0.02915940</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="0.399049"
                                 y3="-5.753248"
                                 z3="-2.242253"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.669718"
                                 y3="-3.870197"
                                 z3="-1.663921"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.478269"
                                 y3="-2.907229"
                                 z3="-5.007978"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.416997"
                                 y3="-6.886041"
                                 z3="-3.535539"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.182041"
                                 y3="-6.012696"
                                 z3="-5.033835"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.841296"
                                 y3="-7.936787"
                                 z3="-4.643741"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.896341"
                                 y3="-4.907028"
                                 z3="-2.111179"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.299859"
                                 y3="-7.895827"
                                 z3="-3.739459"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.90842"
                                 y3="-8.48493"
                                 z3="-2.331967"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.948385"
                                 y3="-5.878126"
                                 z3="-2.744173"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.337743"
                                 y3="-4.947862"
                                 z3="-4.710416"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.984873"
                                 y3="-3.335764"
                                 z3="-2.591315"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.562421"
                                 y3="-4.048351"
                                 z3="-3.021983"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.537756"
                                 y3="-9.056869"
                                 z3="-2.814012"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.165945"
                                 y3="-2.516151"
                                 z3="-4.166591"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.035254"
                                 y3="-5.881205"
                                 z3="-4.68376"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.789657"
                                 y3="-7.585899"
                                 z3="-5.555434"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.237262"
                                 y3="-8.615502"
                                 z3="-3.077142"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.399,-5.7532,-2.2423;4.6697,-3.8702,-1.6639;4.4783,-2.9072,-5.008;1.417,-6.886,-3.5355;1.182,-6.0127,-5.0338;2.8413,-7.9368,-4.6437;.8963,-4.907,-2.1112;-.2999,-7.8958,-3.7395;1.9084,-8.4849,-2.332;2.9484,-5.8781,-2.7442;4.3377,-4.9479,-4.7104;1.9849,-3.3358,-2.5913;3.5624,-4.0484,-3.022;2.5378,-9.0569,-2.814;4.1659,-2.5162,-4.1666;4.0353,-5.8812,-4.6838;2.7897,-7.5859,-5.5554;-.2373,-8.6155,-3.0771;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44264410</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00937731</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">0.00301935</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">0.00937731</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00301935</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15758565</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">0.05168823</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="0.419894"
                                 y3="-5.750815"
                                 z3="-2.278068"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.665652"
                                 y3="-3.883057"
                                 z3="-1.643545"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.519923"
                                 y3="-2.820051"
                                 z3="-4.962634"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.432577"
                                 y3="-6.916226"
                                 z3="-3.548198"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.142848"
                                 y3="-6.160867"
                                 z3="-5.099007"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.880785"
                                 y3="-7.979877"
                                 z3="-4.61207"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.938675"
                                 y3="-4.927892"
                                 z3="-2.111935"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.301568"
                                 y3="-7.914823"
                                 z3="-3.703659"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.909871"
                                 y3="-8.490894"
                                 z3="-2.322964"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.9407"
                                 y3="-5.842141"
                                 z3="-2.792391"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.316754"
                                 y3="-4.855665"
                                 z3="-4.748638"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.998869"
                                 y3="-3.293749"
                                 z3="-2.596302"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.572943"
                                 y3="-4.012282"
                                 z3="-3.020027"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.38017"
                                 y3="-9.158404"
                                 z3="-2.861371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.211796"
                                 y3="-2.453679"
                                 z3="-4.108959"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.030927"
                                 y3="-5.794529"
                                 z3="-4.735801"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.802757"
                                 y3="-7.682114"
                                 z3="-5.540566"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.246531"
                                 y3="-8.582645"
                                 z3="-2.988566"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4199,-5.7508,-2.2781;4.6657,-3.8831,-1.6435;4.5199,-2.8201,-4.9626;1.4326,-6.9162,-3.5482;1.1428,-6.1609,-5.099;2.8808,-7.9799,-4.6121;.9387,-4.9279,-2.1119;-.3016,-7.9148,-3.7037;1.9099,-8.4909,-2.323;2.9407,-5.8421,-2.7924;4.3168,-4.8557,-4.7486;1.9989,-3.2937,-2.5963;3.5729,-4.0123,-3.02;2.3802,-9.1584,-2.8614;4.2118,-2.4537,-4.109;4.0309,-5.7945,-4.7358;2.8028,-7.6821,-5.5406;-.2465,-8.5826,-2.9886;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44353933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01093569</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">0.00291108</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">0.01093569</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00291108</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11988934</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">0.04609330</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="0.441126"
                                 y3="-5.744302"
                                 z3="-2.337794"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.704797"
                                 y3="-3.930196"
                                 z3="-1.655623"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.521089"
                                 y3="-2.741081"
                                 z3="-4.908357"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.457135"
                                 y3="-6.945681"
                                 z3="-3.569763"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.148762"
                                 y3="-6.279086"
                                 z3="-5.163195"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.90748"
                                 y3="-8.039965"
                                 z3="-4.584995"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.980491"
                                 y3="-4.941013"
                                 z3="-2.138544"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.28531"
                                 y3="-7.930717"
                                 z3="-3.705627"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.910558"
                                 y3="-8.466357"
                                 z3="-2.298417"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.94495"
                                 y3="-5.826447"
                                 z3="-2.849135"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.272282"
                                 y3="-4.780765"
                                 z3="-4.795594"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.021189"
                                 y3="-3.274577"
                                 z3="-2.539273"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.578683"
                                 y3="-4.000553"
                                 z3="-3.010162"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.260281"
                                 y3="-9.208914"
                                 z3="-2.830981"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.205598"
                                 y3="-2.400016"
                                 z3="-4.046453"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.997141"
                                 y3="-5.721548"
                                 z3="-4.793816"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.832314"
                                 y3="-7.762351"
                                 z3="-5.519894"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.281523"
                                 y3="-8.526141"
                                 z3="-2.927079"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4411,-5.7443,-2.3378;4.7048,-3.9302,-1.6556;4.5211,-2.7411,-4.9084;1.4571,-6.9457,-3.5698;1.1488,-6.2791,-5.1632;2.9075,-8.04,-4.585;.9805,-4.941,-2.1385;-.2853,-7.9307,-3.7056;1.9106,-8.4664,-2.2984;2.9449,-5.8264,-2.8491;4.2723,-4.7808,-4.7956;2.0212,-3.2746,-2.5393;3.5787,-4.0006,-3.0102;2.2603,-9.2089,-2.831;4.2056,-2.4,-4.0465;3.9971,-5.7215,-4.7938;2.8323,-7.7624,-5.5199;-.2815,-8.5261,-2.9271;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44398870</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00560790</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">0.00170283</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">0.00560790</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170283</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08756597</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">0.03458437</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="0.437827"
                                 y3="-5.727646"
                                 z3="-2.346778"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.746595"
                                 y3="-3.943912"
                                 z3="-1.682525"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.450856"
                                 y3="-2.764824"
                                 z3="-4.918746"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.457114"
                                 y3="-6.93844"
                                 z3="-3.560336"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.219301"
                                 y3="-6.214448"
                                 z3="-5.145381"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.860651"
                                 y3="-8.073952"
                                 z3="-4.579897"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.977485"
                                 y3="-4.913961"
                                 z3="-2.166206"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.274085"
                                 y3="-7.916738"
                                 z3="-3.755016"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.885548"
                                 y3="-8.450194"
                                 z3="-2.277898"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.973678"
                                 y3="-5.855368"
                                 z3="-2.84104"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.281641"
                                 y3="-4.780016"
                                 z3="-4.808494"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.037664"
                                 y3="-3.317294"
                                 z3="-2.460954"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.580822"
                                 y3="-4.034929"
                                 z3="-3.000562"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.329513"
                                 y3="-9.173406"
                                 z3="-2.763776"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.118032"
                                 y3="-2.417709"
                                 z3="-4.06567"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.024324"
                                 y3="-5.724975"
                                 z3="-4.812486"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.834966"
                                 y3="-7.749803"
                                 z3="-5.502514"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.324889"
                                 y3="-8.522095"
                                 z3="-2.98642"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4378,-5.7276,-2.3468;4.7466,-3.9439,-1.6825;4.4509,-2.7648,-4.9187;1.4571,-6.9384,-3.5603;1.2193,-6.2144,-5.1454;2.8607,-8.074,-4.5799;.9775,-4.914,-2.1662;-.2741,-7.9167,-3.755;1.8855,-8.4502,-2.2779;2.9737,-5.8554,-2.841;4.2816,-4.78,-4.8085;2.0377,-3.3173,-2.461;3.5808,-4.0349,-3.0006;2.3295,-9.1734,-2.7638;4.118,-2.4177,-4.0657;4.0243,-5.725,-4.8125;2.835,-7.7498,-5.5025;-.3249,-8.5221,-2.9864;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44428182</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01247566</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">0.00236408</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">0.01247566</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236408</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07505457</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">0.03544385</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="0.451378"
                                 y3="-5.714115"
                                 z3="-2.392738"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.797391"
                                 y3="-3.990837"
                                 z3="-1.703775"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.417629"
                                 y3="-2.706564"
                                 z3="-4.888363"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.463647"
                                 y3="-6.958175"
                                 z3="-3.576923"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.24943"
                                 y3="-6.265096"
                                 z3="-5.180361"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.854925"
                                 y3="-8.136764"
                                 z3="-4.557489"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.993908"
                                 y3="-4.901917"
                                 z3="-2.202489"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.277669"
                                 y3="-7.919845"
                                 z3="-3.767607"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.87142"
                                 y3="-8.42384"
                                 z3="-2.244167"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.984596"
                                 y3="-5.860313"
                                 z3="-2.882769"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.259507"
                                 y3="-4.712076"
                                 z3="-4.83992"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.070089"
                                 y3="-3.329493"
                                 z3="-2.386045"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.593861"
                                 y3="-4.040407"
                                 z3="-2.990076"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.285272"
                                 y3="-9.185536"
                                 z3="-2.696302"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.08678"
                                 y3="-2.383707"
                                 z3="-4.024911"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.017805"
                                 y3="-5.659767"
                                 z3="-4.868577"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.856683"
                                 y3="-7.824857"
                                 z3="-5.484463"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.35961"
                                 y3="-8.506402"
                                 z3="-2.987726"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4514,-5.7141,-2.3927;4.7974,-3.9908,-1.7038;4.4176,-2.7066,-4.8884;1.4636,-6.9582,-3.5769;1.2494,-6.2651,-5.1804;2.8549,-8.1368,-4.5575;.9939,-4.9019,-2.2025;-.2777,-7.9198,-3.7676;1.8714,-8.4238,-2.2442;2.9846,-5.8603,-2.8828;4.2595,-4.7121,-4.8399;2.0701,-3.3295,-2.386;3.5939,-4.0404,-2.9901;2.2853,-9.1855,-2.6963;4.0868,-2.3837,-4.0249;4.0178,-5.6598,-4.8686;2.8567,-7.8249,-5.4845;-.3596,-8.5064,-2.9877;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44462735</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01337448</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">0.00284927</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">0.01337448</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284927</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27104078</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">0.13067132</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="0.488915"
                                 y3="-5.650573"
                                 z3="-2.575476"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.991435"
                                 y3="-4.165049"
                                 z3="-1.821505"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.307944"
                                 y3="-2.465889"
                                 z3="-4.749282"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.488926"
                                 y3="-7.014265"
                                 z3="-3.634639"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.346523"
                                 y3="-6.469275"
                                 z3="-5.3106"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.847504"
                                 y3="-8.33979"
                                 z3="-4.436382"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.031593"
                                 y3="-4.837992"
                                 z3="-2.363019"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.27807"
                                 y3="-7.931369"
                                 z3="-3.814692"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.803152"
                                 y3="-8.34576"
                                 z3="-2.150511"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.03088"
                                 y3="-5.885133"
                                 z3="-3.027155"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.125809"
                                 y3="-4.492904"
                                 z3="-4.949063"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.210979"
                                 y3="-3.418333"
                                 z3="-2.137025"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.65802"
                                 y3="-4.061949"
                                 z3="-2.968607"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.155812"
                                 y3="-9.201116"
                                 z3="-2.464471"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.012539"
                                 y3="-2.265988"
                                 z3="-3.837513"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.894282"
                                 y3="-5.434875"
                                 z3="-5.059191"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.945922"
                                 y3="-8.095898"
                                 z3="-5.377964"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.445124"
                                 y3="-8.443553"
                                 z3="-2.997602"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4889,-5.6506,-2.5755;4.9914,-4.165,-1.8215;4.3079,-2.4659,-4.7493;1.4889,-7.0143,-3.6346;1.3465,-6.4693,-5.3106;2.8475,-8.3398,-4.4364;1.0316,-4.838,-2.363;-.2781,-7.9314,-3.8147;1.8032,-8.3458,-2.1505;3.0309,-5.8851,-3.0272;4.1258,-4.4929,-4.9491;2.211,-3.4183,-2.137;3.658,-4.0619,-2.9686;2.1558,-9.2011,-2.4645;4.0125,-2.266,-3.8375;3.8943,-5.4349,-5.0592;2.9459,-8.0959,-5.378;-.4451,-8.4436,-2.9976;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44569611</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01969144</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">0.00482234</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">0.01969144</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00482234</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06321119</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">0.02379136</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="0.496434"
                                 y3="-5.6428"
                                 z3="-2.611953"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.007615"
                                 y3="-4.198625"
                                 z3="-1.836311"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.312533"
                                 y3="-2.428617"
                                 z3="-4.718736"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.492994"
                                 y3="-7.020167"
                                 z3="-3.657476"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.357198"
                                 y3="-6.514614"
                                 z3="-5.340514"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.859281"
                                 y3="-8.362622"
                                 z3="-4.420665"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.041324"
                                 y3="-4.839775"
                                 z3="-2.379142"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.283696"
                                 y3="-7.925781"
                                 z3="-3.815099"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.789059"
                                 y3="-8.320127"
                                 z3="-2.131871"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.037581"
                                 y3="-5.891392"
                                 z3="-3.059149"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.096925"
                                 y3="-4.460611"
                                 z3="-4.955732"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.215637"
                                 y3="-3.451055"
                                 z3="-2.115781"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.66356"
                                 y3="-4.061063"
                                 z3="-2.966943"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.148348"
                                 y3="-9.181163"
                                 z3="-2.420223"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.029511"
                                 y3="-2.252231"
                                 z3="-3.798105"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.831071"
                                 y3="-5.392746"
                                 z3="-5.088328"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.956713"
                                 y3="-8.148157"
                                 z3="-5.370007"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.435045"
                                 y3="-8.428163"
                                 z3="-2.988664"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.4964,-5.6428,-2.612;5.0076,-4.1986,-1.8363;4.3125,-2.4286,-4.7187;1.493,-7.0202,-3.6575;1.3572,-6.5146,-5.3405;2.8593,-8.3626,-4.4207;1.0413,-4.8398,-2.3791;-.2837,-7.9258,-3.8151;1.7891,-8.3201,-2.1319;3.0376,-5.8914,-3.0591;4.0969,-4.4606,-4.9557;2.2156,-3.4511,-2.1158;3.6636,-4.0611,-2.9669;2.1483,-9.1812,-2.4202;4.0295,-2.2522,-3.7981;3.8311,-5.3927,-5.0883;2.9567,-8.1482,-5.37;-.435,-8.4282,-2.9887;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44629611</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00853153</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">0.00318459</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">0.00853153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318459</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24575500</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">0.11333626</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="0.549436"
                                 y3="-5.592964"
                                 z3="-2.786988"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.135499"
                                 y3="-4.3113"
                                 z3="-1.95121"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.21721"
                                 y3="-2.289212"
                                 z3="-4.582255"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.52398"
                                 y3="-7.052021"
                                 z3="-3.725869"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.469193"
                                 y3="-6.703249"
                                 z3="-5.450095"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.859138"
                                 y3="-8.504794"
                                 z3="-4.296486"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.118682"
                                 y3="-4.838694"
                                 z3="-2.47135"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.268718"
                                 y3="-7.913982"
                                 z3="-3.8781"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.700385"
                                 y3="-8.221944"
                                 z3="-2.067416"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.1185"
                                 y3="-5.932871"
                                 z3="-3.188037"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.964116"
                                 y3="-4.286483"
                                 z3="-5.0066"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.309313"
                                 y3="-3.615413"
                                 z3="-1.960174"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.709929"
                                 y3="-4.090002"
                                 z3="-2.960202"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.078457"
                                 y3="-9.104808"
                                 z3="-2.2406"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.995385"
                                 y3="-2.212357"
                                 z3="-3.631655"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.585316"
                                 y3="-5.165381"
                                 z3="-5.221609"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.007944"
                                 y3="-8.377411"
                                 z3="-5.255399"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.45672"
                                 y3="-8.306825"
                                 z3="-3.000654"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5494,-5.593,-2.787;5.1355,-4.3113,-1.9512;4.2172,-2.2892,-4.5823;1.524,-7.052,-3.7259;1.4692,-6.7032,-5.4501;2.8591,-8.5048,-4.2965;1.1187,-4.8387,-2.4714;-.2687,-7.914,-3.8781;1.7004,-8.2219,-2.0674;3.1185,-5.9329,-3.188;3.9641,-4.2865,-5.0066;2.3093,-3.6154,-1.9602;3.7099,-4.09,-2.9602;2.0785,-9.1048,-2.2406;3.9954,-2.2124,-3.6317;3.5853,-5.1654,-5.2216;3.0079,-8.3774,-5.2554;-.4567,-8.3068,-3.0007;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44669995</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01635538</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">0.00424563</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">0.01635538</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00424563</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09398295</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">0.04362319</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="0.514353"
                                 y3="-5.60423"
                                 z3="-2.726129"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.075826"
                                 y3="-4.285252"
                                 z3="-1.904305"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.256308"
                                 y3="-2.341428"
                                 z3="-4.636473"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.513409"
                                 y3="-7.026531"
                                 z3="-3.69986"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.414621"
                                 y3="-6.622725"
                                 z3="-5.408046"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.876604"
                                 y3="-8.440144"
                                 z3="-4.317526"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.091411"
                                 y3="-4.869175"
                                 z3="-2.393833"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.267957"
                                 y3="-7.91224"
                                 z3="-3.880256"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.722713"
                                 y3="-8.25032"
                                 z3="-2.078994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.086392"
                                 y3="-5.91933"
                                 z3="-3.154266"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.992731"
                                 y3="-4.359818"
                                 z3="-4.998049"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.258359"
                                 y3="-3.580266"
                                 z3="-2.035092"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.690141"
                                 y3="-4.08226"
                                 z3="-2.972707"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.132603"
                                 y3="-9.105965"
                                 z3="-2.311968"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.046944"
                                 y3="-2.24301"
                                 z3="-3.685697"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.642274"
                                 y3="-5.256741"
                                 z3="-5.184086"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.999128"
                                 y3="-8.283429"
                                 z3="-5.275507"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.428818"
                                 y3="-8.336845"
                                 z3="-3.011905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5144,-5.6042,-2.7261;5.0758,-4.2853,-1.9043;4.2563,-2.3414,-4.6365;1.5134,-7.0265,-3.6999;1.4146,-6.6227,-5.408;2.8766,-8.4401,-4.3175;1.0914,-4.8692,-2.3938;-.268,-7.9122,-3.8803;1.7227,-8.2503,-2.079;3.0864,-5.9193,-3.1543;3.9927,-4.3598,-4.998;2.2584,-3.5803,-2.0351;3.6901,-4.0823,-2.9727;2.1326,-9.106,-2.312;4.0469,-2.243,-3.6857;3.6423,-5.2567,-5.1841;2.9991,-8.2834,-5.2755;-.4288,-8.3368,-3.0119;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44728892</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01081912</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">0.00320362</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">0.01081912</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320362</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10085577</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">0.05051291</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="0.559341"
                                 y3="-5.593664"
                                 z3="-2.806388"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.118841"
                                 y3="-4.32655"
                                 z3="-1.95845"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.191174"
                                 y3="-2.270562"
                                 z3="-4.57654"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.542488"
                                 y3="-7.055167"
                                 z3="-3.727457"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.490341"
                                 y3="-6.712518"
                                 z3="-5.45445"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.859689"
                                 y3="-8.532978"
                                 z3="-4.279679"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.147154"
                                 y3="-4.88381"
                                 z3="-2.427969"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.264383"
                                 y3="-7.900141"
                                 z3="-3.878212"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.68602"
                                 y3="-8.213665"
                                 z3="-2.05569"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.10314"
                                 y3="-5.912896"
                                 z3="-3.219963"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.928576"
                                 y3="-4.271305"
                                 z3="-5.019671"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.302165"
                                 y3="-3.629632"
                                 z3="-1.961825"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.699409"
                                 y3="-4.087456"
                                 z3="-2.977164"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.056462"
                                 y3="-9.094449"
                                 z3="-2.262142"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.021252"
                                 y3="-2.215878"
                                 z3="-3.61473"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.598867"
                                 y3="-5.168115"
                                 z3="-5.233915"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.03132"
                                 y3="-8.384284"
                                 z3="-5.231241"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.454812"
                                 y3="-8.266639"
                                 z3="-2.989214"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5593,-5.5937,-2.8064;5.1188,-4.3266,-1.9585;4.1912,-2.2706,-4.5765;1.5425,-7.0552,-3.7275;1.4903,-6.7125,-5.4544;2.8597,-8.533,-4.2797;1.1472,-4.8838,-2.428;-.2644,-7.9001,-3.8782;1.686,-8.2137,-2.0557;3.1031,-5.9129,-3.22;3.9286,-4.2713,-5.0197;2.3022,-3.6296,-1.9618;3.6994,-4.0875,-2.9772;2.0565,-9.0944,-2.2621;4.0213,-2.2159,-3.6147;3.5989,-5.1681,-5.2339;3.0313,-8.3843,-5.2312;-.4548,-8.2666,-2.9892;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44762940</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00670633</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">0.00193217</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">0.00670633</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03944815</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">0.01404786</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="0.554964"
                                 y3="-5.586232"
                                 z3="-2.79931"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.124854"
                                 y3="-4.343355"
                                 z3="-1.970363"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.174575"
                                 y3="-2.262179"
                                 z3="-4.577852"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.541451"
                                 y3="-7.050097"
                                 z3="-3.713158"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.494049"
                                 y3="-6.690088"
                                 z3="-5.437721"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.859441"
                                 y3="-8.5368"
                                 z3="-4.247555"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.148576"
                                 y3="-4.879563"
                                 z3="-2.421243"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.261645"
                                 y3="-7.899885"
                                 z3="-3.908843"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.671274"
                                 y3="-8.22572"
                                 z3="-2.044207"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.106377"
                                 y3="-5.916363"
                                 z3="-3.223425"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.91699"
                                 y3="-4.262271"
                                 z3="-5.029836"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.308581"
                                 y3="-3.6300"
                                 z3="-1.963157"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.702882"
                                 y3="-4.091398"
                                 z3="-2.98311"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.084468"
                                 y3="-9.08368"
                                 z3="-2.264308"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.044681"
                                 y3="-2.22245"
                                 z3="-3.608854"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.576015"
                                 y3="-5.152871"
                                 z3="-5.251259"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.029135"
                                 y3="-8.403949"
                                 z3="-5.201834"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.459626"
                                 y3="-8.28281"
                                 z3="-3.028662"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.555,-5.5862,-2.7993;5.1249,-4.3434,-1.9704;4.1746,-2.2622,-4.5779;1.5415,-7.0501,-3.7132;1.494,-6.6901,-5.4377;2.8594,-8.5368,-4.2476;1.1486,-4.8796,-2.4212;-.2616,-7.8999,-3.9088;1.6713,-8.2257,-2.0442;3.1064,-5.9164,-3.2234;3.917,-4.2623,-5.0298;2.3086,-3.63,-1.9632;3.7029,-4.0914,-2.9831;2.0845,-9.0837,-2.2643;4.0447,-2.2224,-3.6089;3.576,-5.1529,-5.2513;3.0291,-8.4039,-5.2018;-.4596,-8.2828,-3.0287;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44795936</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00624647</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">0.00169522</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">0.00624647</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169522</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05829329</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">0.02393911</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="0.558716"
                                 y3="-5.581292"
                                 z3="-2.828137"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.144183"
                                 y3="-4.373521"
                                 z3="-1.995112"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.158483"
                                 y3="-2.219788"
                                 z3="-4.550196"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.550539"
                                 y3="-7.056065"
                                 z3="-3.719054"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.507602"
                                 y3="-6.72933"
                                 z3="-5.451194"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.869025"
                                 y3="-8.559152"
                                 z3="-4.20735"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.151002"
                                 y3="-4.885977"
                                 z3="-2.428172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.256014"
                                 y3="-7.904779"
                                 z3="-3.925178"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.647663"
                                 y3="-8.214651"
                                 z3="-2.029368"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.119653"
                                 y3="-5.919722"
                                 z3="-3.251751"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.874228"
                                 y3="-4.221317"
                                 z3="-5.043032"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.328719"
                                 y3="-3.647549"
                                 z3="-1.951105"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.714993"
                                 y3="-4.091442"
                                 z3="-2.989344"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.065349"
                                 y3="-9.069774"
                                 z3="-2.251694"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.081041"
                                 y3="-2.216988"
                                 z3="-3.574934"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.517722"
                                 y3="-5.103287"
                                 z3="-5.27557"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.04257"
                                 y3="-8.454616"
                                 z3="-5.164591"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.45843"
                                 y3="-8.270463"
                                 z3="-3.038917"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5587,-5.5813,-2.8281;5.1442,-4.3735,-1.9951;4.1585,-2.2198,-4.5502;1.5505,-7.0561,-3.7191;1.5076,-6.7293,-5.4512;2.869,-8.5592,-4.2073;1.151,-4.886,-2.4282;-.256,-7.9048,-3.9252;1.6477,-8.2147,-2.0294;3.1197,-5.9197,-3.2518;3.8742,-4.2213,-5.043;2.3287,-3.6475,-1.9511;3.715,-4.0914,-2.9893;2.0653,-9.0698,-2.2517;4.081,-2.217,-3.5749;3.5177,-5.1033,-5.2756;3.0426,-8.4546,-5.1646;-.4584,-8.2705,-3.0389;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44802758</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00730356</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">0.00207391</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">0.00730356</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02541196</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">0.00687802</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="0.562628"
                                 y3="-5.584147"
                                 z3="-2.817019"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.133902"
                                 y3="-4.3749"
                                 z3="-1.986773"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.152094"
                                 y3="-2.2130"
                                 z3="-4.553394"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.555335"
                                 y3="-7.054992"
                                 z3="-3.713989"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.514157"
                                 y3="-6.722627"
                                 z3="-5.44379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.871226"
                                 y3="-8.561422"
                                 z3="-4.201467"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.158243"
                                 y3="-4.886185"
                                 z3="-2.427972"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.255602"
                                 y3="-7.898496"
                                 z3="-3.928796"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.64003"
                                 y3="-8.222228"
                                 z3="-2.026789"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.123915"
                                 y3="-5.920091"
                                 z3="-3.252326"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.862589"
                                 y3="-4.220428"
                                 z3="-5.046314"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.318108"
                                 y3="-3.64895"
                                 z3="-1.963433"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.712746"
                                 y3="-4.090331"
                                 z3="-2.990777"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.073823"
                                 y3="-9.065416"
                                 z3="-2.263798"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.106453"
                                 y3="-2.222397"
                                 z3="-3.576132"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.504005"
                                 y3="-5.102283"
                                 z3="-5.277006"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.041782"
                                 y3="-8.462509"
                                 z3="-5.159923"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.458391"
                                 y3="-8.269308"
                                 z3="-3.045001"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5626,-5.5841,-2.817;5.1339,-4.3749,-1.9868;4.1521,-2.213,-4.5534;1.5553,-7.055,-3.714;1.5142,-6.7226,-5.4438;2.8712,-8.5614,-4.2015;1.1582,-4.8862,-2.428;-.2556,-7.8985,-3.9288;1.64,-8.2222,-2.0268;3.1239,-5.9201,-3.2523;3.8626,-4.2204,-5.0463;2.3181,-3.649,-1.9634;3.7127,-4.0903,-2.9908;2.0738,-9.0654,-2.2638;4.1065,-2.2224,-3.5761;3.504,-5.1023,-5.277;3.0418,-8.4625,-5.1599;-.4584,-8.2693,-3.045;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44813557</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632208</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">0.00175272</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">0.00632208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00175272</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06386809</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">0.01385778</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="0.564058"
                                 y3="-5.593527"
                                 z3="-2.806869"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.129086"
                                 y3="-4.384842"
                                 z3="-1.979047"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.145551"
                                 y3="-2.190632"
                                 z3="-4.551159"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.565327"
                                 y3="-7.055812"
                                 z3="-3.70989"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.512466"
                                 y3="-6.731737"
                                 z3="-5.440577"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.883949"
                                 y3="-8.562422"
                                 z3="-4.189193"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.154926"
                                 y3="-4.883001"
                                 z3="-2.43486"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.248617"
                                 y3="-7.902498"
                                 z3="-3.934235"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.635659"
                                 y3="-8.223061"
                                 z3="-2.021382"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.124583"
                                 y3="-5.915177"
                                 z3="-3.254362"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.826183"
                                 y3="-4.209542"
                                 z3="-5.050414"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.315263"
                                 y3="-3.637851"
                                 z3="-1.979457"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.7180"
                                 y3="-4.085174"
                                 z3="-2.990698"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.05912"
                                 y3="-9.0653"
                                 z3="-2.281674"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.170321"
                                 y3="-2.22708"
                                 z3="-3.573922"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.466811"
                                 y3="-5.093731"
                                 z3="-5.273683"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.05095"
                                 y3="-8.480683"
                                 z3="-5.149645"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.456594"
                                 y3="-8.277641"
                                 z3="-3.053632"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5641,-5.5935,-2.8069;5.1291,-4.3848,-1.979;4.1456,-2.1906,-4.5512;1.5653,-7.0558,-3.7099;1.5125,-6.7317,-5.4406;2.8839,-8.5624,-4.1892;1.1549,-4.883,-2.4349;-.2486,-7.9025,-3.9342;1.6357,-8.2231,-2.0214;3.1246,-5.9152,-3.2544;3.8262,-4.2095,-5.0504;2.3153,-3.6379,-1.9795;3.718,-4.0852,-2.9907;2.0591,-9.0653,-2.2817;4.1703,-2.2271,-3.5739;3.4668,-5.0937,-5.2737;3.0509,-8.4807,-5.1496;-.4566,-8.2776,-3.0536;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">-4.44825587</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00611215</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">0.00151151</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">0.00611215</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151151</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04262036</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">0.01032586</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="0.571462"
                                 y3="-5.603969"
                                 z3="-2.793946"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.119307"
                                 y3="-4.379134"
                                 z3="-1.959511"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.128834"
                                 y3="-2.184637"
                                 z3="-4.554485"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.573951"
                                 y3="-7.056442"
                                 z3="-3.708387"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.524331"
                                 y3="-6.730638"
                                 z3="-5.437781"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.885686"
                                 y3="-8.567053"
                                 z3="-4.18797"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.159272"
                                 y3="-4.883431"
                                 z3="-2.434946"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.244502"
                                 y3="-7.897659"
                                 z3="-3.932678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.630055"
                                 y3="-8.228324"
                                 z3="-2.023507"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.133898"
                                 y3="-5.914123"
                                 z3="-3.251941"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.808322"
                                 y3="-4.20318"
                                 z3="-5.052125"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.307342"
                                 y3="-3.630641"
                                 z3="-1.997723"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.721509"
                                 y3="-4.082564"
                                 z3="-2.989538"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.047114"
                                 y3="-9.070824"
                                 z3="-2.294876"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.212941"
                                 y3="-2.23429"
                                 z3="-3.581342"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.439406"
                                 y3="-5.084969"
                                 z3="-5.271437"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.056287"
                                 y3="-8.492612"
                                 z3="-5.148161"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.458174"
                                 y3="-8.275222"
                                 z3="-3.054344"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5715,-5.604,-2.7939;5.1193,-4.3791,-1.9595;4.1288,-2.1846,-4.5545;1.574,-7.0564,-3.7084;1.5243,-6.7306,-5.4378;2.8857,-8.5671,-4.188;1.1593,-4.8834,-2.4349;-.2445,-7.8977,-3.9327;1.6301,-8.2283,-2.0235;3.1339,-5.9141,-3.2519;3.8083,-4.2032,-5.0521;2.3073,-3.6306,-1.9977;3.7215,-4.0826,-2.9895;2.0471,-9.0708,-2.2949;4.2129,-2.2343,-3.5813;3.4394,-5.085,-5.2714;3.0563,-8.4926,-5.1482;-.4582,-8.2752,-3.0543;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44838723</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446598</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">0.00141488</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">0.00446598</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03003483</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">0.00735290</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="0.576156"
                                 y3="-5.604557"
                                 z3="-2.799948"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.12824"
                                 y3="-4.380921"
                                 z3="-1.964352"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.116088"
                                 y3="-2.183915"
                                 z3="-4.548903"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.579224"
                                 y3="-7.057169"
                                 z3="-3.712525"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.535598"
                                 y3="-6.732705"
                                 z3="-5.44297"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.885815"
                                 y3="-8.573538"
                                 z3="-4.182454"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.161962"
                                 y3="-4.884814"
                                 z3="-2.437181"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.239874"
                                 y3="-7.892762"
                                 z3="-3.942525"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.627823"
                                 y3="-8.221601"
                                 z3="-2.02287"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.137402"
                                 y3="-5.91563"
                                 z3="-3.254575"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.789107"
                                 y3="-4.202134"
                                 z3="-5.052101"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.313755"
                                 y3="-3.633784"
                                 z3="-1.992697"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.725464"
                                 y3="-4.084628"
                                 z3="-2.988389"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.044087"
                                 y3="-9.068263"
                                 z3="-2.281483"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.222821"
                                 y3="-2.237947"
                                 z3="-3.578173"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.409372"
                                 y3="-5.080041"
                                 z3="-5.26808"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.064105"
                                 y3="-8.499256"
                                 z3="-5.141379"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.460102"
                                 y3="-8.266046"
                                 z3="-3.064097"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5762,-5.6046,-2.7999;5.1282,-4.3809,-1.9644;4.1161,-2.1839,-4.5489;1.5792,-7.0572,-3.7125;1.5356,-6.7327,-5.443;2.8858,-8.5735,-4.1825;1.162,-4.8848,-2.4372;-.2399,-7.8928,-3.9425;1.6278,-8.2216,-2.0229;3.1374,-5.9156,-3.2546;3.7891,-4.2021,-5.0521;2.3138,-3.6338,-1.9927;3.7255,-4.0846,-2.9884;2.0441,-9.0683,-2.2815;4.2228,-2.2379,-3.5782;3.4094,-5.08,-5.2681;3.0641,-8.4993,-5.1414;-.4601,-8.266,-3.0641;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44847661</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00454039</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">0.00129936</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">0.00454039</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129936</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13836033</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">0.03718778</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="0.605095"
                                 y3="-5.625625"
                                 z3="-2.779455"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.138311"
                                 y3="-4.358278"
                                 z3="-1.940482"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.023922"
                                 y3="-2.191678"
                                 z3="-4.537811"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.606836"
                                 y3="-7.057922"
                                 z3="-3.718025"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.602408"
                                 y3="-6.7153"
                                 z3="-5.44805"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.879241"
                                 y3="-8.601384"
                                 z3="-4.163472"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.183987"
                                 y3="-4.903823"
                                 z3="-2.413113"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.217618"
                                 y3="-7.857997"
                                 z3="-3.982735"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.609961"
                                 y3="-8.231352"
                                 z3="-2.037616"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.165327"
                                 y3="-5.924956"
                                 z3="-3.237246"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.717255"
                                 y3="-4.193057"
                                 z3="-5.055325"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.321099"
                                 y3="-3.608578"
                                 z3="-2.026453"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.744766"
                                 y3="-4.089742"
                                 z3="-2.988128"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.012198"
                                 y3="-9.095527"
                                 z3="-2.253756"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.321867"
                                 y3="-2.277438"
                                 z3="-3.609767"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.271011"
                                 y3="-5.042704"
                                 z3="-5.259941"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.102955"
                                 y3="-8.520236"
                                 z3="-5.112735"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.471579"
                                 y3="-8.224114"
                                 z3="-3.110591"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.6051,-5.6256,-2.7795;5.1383,-4.3583,-1.9405;4.0239,-2.1917,-4.5378;1.6068,-7.0579,-3.718;1.6024,-6.7153,-5.4481;2.8792,-8.6014,-4.1635;1.184,-4.9038,-2.4131;-.2176,-7.858,-3.9827;1.61,-8.2314,-2.0376;3.1653,-5.925,-3.2372;3.7173,-4.1931,-5.0553;2.3211,-3.6086,-2.0265;3.7448,-4.0897,-2.9881;2.0122,-9.0955,-2.2538;4.3219,-2.2774,-3.6098;3.271,-5.0427,-5.2599;3.103,-8.5202,-5.1127;-.4716,-8.2241,-3.1106;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44870887</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00455480</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">0.00162520</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">0.00455480</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162520</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02181267</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">0.00831686</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="0.596817"
                                 y3="-5.627075"
                                 z3="-2.780427"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.149186"
                                 y3="-4.361661"
                                 z3="-1.953089"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.0297"
                                 y3="-2.200686"
                                 z3="-4.542748"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.606625"
                                 y3="-7.056919"
                                 z3="-3.718808"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.611496"
                                 y3="-6.696115"
                                 z3="-5.447232"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.878055"
                                 y3="-8.600738"
                                 z3="-4.169829"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.174714"
                                 y3="-4.90486"
                                 z3="-2.412253"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.213426"
                                 y3="-7.859522"
                                 z3="-3.996378"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.611597"
                                 y3="-8.222189"
                                 z3="-2.032565"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.158562"
                                 y3="-5.925512"
                                 z3="-3.228682"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.700613"
                                 y3="-4.204261"
                                 z3="-5.050934"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.33255"
                                 y3="-3.603984"
                                 z3="-2.013546"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.745963"
                                 y3="-4.092377"
                                 z3="-2.98726"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.017068"
                                 y3="-9.088626"
                                 z3="-2.231943"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.318999"
                                 y3="-2.279147"
                                 z3="-3.610963"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.258801"
                                 y3="-5.056694"
                                 z3="-5.254727"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.109417"
                                 y3="-8.507977"
                                 z3="-5.116171"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.469696"
                                 y3="-8.231365"
                                 z3="-3.127145"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5968,-5.6271,-2.7804;5.1492,-4.3617,-1.9531;4.0297,-2.2007,-4.5427;1.6066,-7.0569,-3.7188;1.6115,-6.6961,-5.4472;2.8781,-8.6007,-4.1698;1.1747,-4.9049,-2.4123;-.2134,-7.8595,-3.9964;1.6116,-8.2222,-2.0326;3.1586,-5.9255,-3.2287;3.7006,-4.2043,-5.0509;2.3325,-3.604,-2.0135;3.746,-4.0924,-2.9873;2.0171,-9.0886,-2.2319;4.319,-2.2791,-3.611;3.2588,-5.0567,-5.2547;3.1094,-8.508,-5.1162;-.4697,-8.2314,-3.1271;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44885396</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00450013</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">0.00142043</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">0.00450013</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142043</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02876191</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">0.00969317</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="0.588777"
                                 y3="-5.631623"
                                 z3="-2.771805"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.151755"
                                 y3="-4.360814"
                                 z3="-1.962409"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.055921"
                                 y3="-2.202714"
                                 z3="-4.554743"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.609262"
                                 y3="-7.058727"
                                 z3="-3.713975"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.631074"
                                 y3="-6.680935"
                                 z3="-5.439376"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.882618"
                                 y3="-8.601797"
                                 z3="-4.171232"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.170862"
                                 y3="-4.909029"
                                 z3="-2.411389"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.210568"
                                 y3="-7.855613"
                                 z3="-4.009981"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.608139"
                                 y3="-8.231067"
                                 z3="-2.031133"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.149116"
                                 y3="-5.92418"
                                 z3="-3.207039"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.675051"
                                 y3="-4.213979"
                                 z3="-5.048436"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.339002"
                                 y3="-3.592042"
                                 z3="-2.007996"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.743874"
                                 y3="-4.089624"
                                 z3="-2.988617"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.022235"
                                 y3="-9.094194"
                                 z3="-2.227938"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.323295"
                                 y3="-2.278972"
                                 z3="-3.616197"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.23004"
                                 y3="-5.064871"
                                 z3="-5.253879"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.114777"
                                 y3="-8.498193"
                                 z3="-5.116126"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.468186"
                                 y3="-8.231336"
                                 z3="-3.142429"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5888,-5.6316,-2.7718;5.1518,-4.3608,-1.9624;4.0559,-2.2027,-4.5547;1.6093,-7.0587,-3.714;1.6311,-6.6809,-5.4394;2.8826,-8.6018,-4.1712;1.1709,-4.909,-2.4114;-.2106,-7.8556,-4.01;1.6081,-8.2311,-2.0311;3.1491,-5.9242,-3.207;3.6751,-4.214,-5.0484;2.339,-3.592,-2.008;3.7439,-4.0896,-2.9886;2.0222,-9.0942,-2.2279;4.3233,-2.279,-3.6162;3.23,-5.0649,-5.2539;3.1148,-8.4982,-5.1161;-.4682,-8.2313,-3.1424;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44903117</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411381</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">0.00130271</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">0.00411381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09468039</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">0.02886947</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="0.580435"
                                 y3="-5.646652"
                                 z3="-2.739542"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.172518"
                                 y3="-4.350369"
                                 z3="-1.98459"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.058592"
                                 y3="-2.22279"
                                 z3="-4.589577"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.622902"
                                 y3="-7.058521"
                                 z3="-3.7021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.708683"
                                 y3="-6.628411"
                                 z3="-5.413342"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.883843"
                                 y3="-8.610264"
                                 z3="-4.169047"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.168445"
                                 y3="-4.923492"
                                 z3="-2.393294"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.193066"
                                 y3="-7.832878"
                                 z3="-4.060786"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.585444"
                                 y3="-8.248528"
                                 z3="-2.032412"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.144909"
                                 y3="-5.929791"
                                 z3="-3.147676"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.610322"
                                 y3="-4.235098"
                                 z3="-5.038472"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.361363"
                                 y3="-3.572529"
                                 z3="-1.993362"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.746596"
                                 y3="-4.091461"
                                 z3="-2.988334"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.02035"
                                 y3="-9.104753"
                                 z3="-2.213258"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.341947"
                                 y3="-2.297069"
                                 z3="-3.655712"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.135359"
                                 y3="-5.071115"
                                 z3="-5.244994"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.140958"
                                 y3="-8.476709"
                                 z3="-5.103712"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.472558"
                                 y3="-8.219281"
                                 z3="-3.204488"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5804,-5.6467,-2.7395;5.1725,-4.3504,-1.9846;4.0586,-2.2228,-4.5896;1.6229,-7.0585,-3.7021;1.7087,-6.6284,-5.4133;2.8838,-8.6103,-4.169;1.1684,-4.9235,-2.3933;-.1931,-7.8329,-4.0608;1.5854,-8.2485,-2.0324;3.1449,-5.9298,-3.1477;3.6103,-4.2351,-5.0385;2.3614,-3.5725,-1.9934;3.7466,-4.0915,-2.9883;2.0204,-9.1048,-2.2133;4.3419,-2.2971,-3.6557;3.1354,-5.0711,-5.245;3.141,-8.4767,-5.1037;-.4726,-8.2193,-3.2045;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44930411</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00637024</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">0.00164923</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">0.00637024</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164923</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07238892</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">0.02220499</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="0.571824"
                                 y3="-5.659512"
                                 z3="-2.717376"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.185628"
                                 y3="-4.341327"
                                 z3="-2.000374"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.063127"
                                 y3="-2.240505"
                                 z3="-4.618695"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.63512"
                                 y3="-7.05715"
                                 z3="-3.694435"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.76353"
                                 y3="-6.592832"
                                 z3="-5.394999"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.891914"
                                 y3="-8.61153"
                                 z3="-4.167069"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.162942"
                                 y3="-4.940557"
                                 z3="-2.372693"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.179679"
                                 y3="-7.811584"
                                 z3="-4.09393"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.571912"
                                 y3="-8.263825"
                                 z3="-2.038228"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.139403"
                                 y3="-5.933452"
                                 z3="-3.097954"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.561686"
                                 y3="-4.255042"
                                 z3="-5.028442"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.377132"
                                 y3="-3.549827"
                                 z3="-1.98709"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.747048"
                                 y3="-4.090875"
                                 z3="-2.988729"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.013973"
                                 y3="-9.116994"
                                 z3="-2.215764"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.358493"
                                 y3="-2.312207"
                                 z3="-3.688623"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.06297"
                                 y3="-5.080083"
                                 z3="-5.230693"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.165013"
                                 y3="-8.459147"
                                 z3="-5.094356"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.474991"
                                 y3="-8.203264"
                                 z3="-3.245251"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5718,-5.6595,-2.7174;5.1856,-4.3413,-2.0004;4.0631,-2.2405,-4.6187;1.6351,-7.0572,-3.6944;1.7635,-6.5928,-5.395;2.8919,-8.6115,-4.1671;1.1629,-4.9406,-2.3727;-.1797,-7.8116,-4.0939;1.5719,-8.2638,-2.0382;3.1394,-5.9335,-3.098;3.5617,-4.255,-5.0284;2.3771,-3.5498,-1.9871;3.747,-4.0909,-2.9887;2.014,-9.117,-2.2158;4.3585,-2.3122,-3.6886;3.063,-5.0801,-5.2307;3.165,-8.4591,-5.0944;-.475,-8.2033,-3.2453;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44939427</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00772365</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">0.00209511</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">0.00772365</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209511</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02638231</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">0.00902750</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="0.569526"
                                 y3="-5.655271"
                                 z3="-2.730969"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.177548"
                                 y3="-4.347309"
                                 z3="-1.999528"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.082394"
                                 y3="-2.23753"
                                 z3="-4.616311"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.633112"
                                 y3="-7.058754"
                                 z3="-3.697172"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.746445"
                                 y3="-6.611323"
                                 z3="-5.403812"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.896251"
                                 y3="-8.608448"
                                 z3="-4.168581"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.159778"
                                 y3="-4.942595"
                                 z3="-2.373097"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.185325"
                                 y3="-7.818747"
                                 z3="-4.077562"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.583518"
                                 y3="-8.258029"
                                 z3="-2.036146"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.137732"
                                 y3="-5.934559"
                                 z3="-3.105857"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.573946"
                                 y3="-4.2496"
                                 z3="-5.029432"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.374122"
                                 y3="-3.546998"
                                 z3="-1.983845"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.741531"
                                 y3="-4.086438"
                                 z3="-2.989475"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.012954"
                                 y3="-9.114249"
                                 z3="-2.230502"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.343293"
                                 y3="-2.299399"
                                 z3="-3.675434"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.089353"
                                 y3="-5.083365"
                                 z3="-5.232323"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.157804"
                                 y3="-8.465031"
                                 z3="-5.100615"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.476938"
                                 y3="-8.202065"
                                 z3="-3.224037"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5695,-5.6553,-2.731;5.1775,-4.3473,-1.9995;4.0824,-2.2375,-4.6163;1.6331,-7.0588,-3.6972;1.7464,-6.6113,-5.4038;2.8963,-8.6084,-4.1686;1.1598,-4.9426,-2.3731;-.1853,-7.8187,-4.0776;1.5835,-8.258,-2.0361;3.1377,-5.9346,-3.1059;3.5739,-4.2496,-5.0294;2.3741,-3.547,-1.9838;3.7415,-4.0864,-2.9895;2.013,-9.1142,-2.2305;4.3433,-2.2994,-3.6754;3.0894,-5.0834,-5.2323;3.1578,-8.465,-5.1006;-.4769,-8.2021,-3.224;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44947183</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460131</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">0.00139488</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">0.00460131</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02352940</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">0.00943275</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="0.573983"
                                 y3="-5.65152"
                                 z3="-2.743114"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.185524"
                                 y3="-4.347256"
                                 z3="-2.01221"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.0675"
                                 y3="-2.239283"
                                 z3="-4.619146"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.643135"
                                 y3="-7.057921"
                                 z3="-3.697663"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.766127"
                                 y3="-6.616737"
                                 z3="-5.406449"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.896607"
                                 y3="-8.615461"
                                 z3="-4.158404"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.160428"
                                 y3="-4.948147"
                                 z3="-2.36294"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.178902"
                                 y3="-7.807251"
                                 z3="-4.086377"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.58702"
                                 y3="-8.255603"
                                 z3="-2.038555"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.144789"
                                 y3="-5.940306"
                                 z3="-3.097849"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.557154"
                                 y3="-4.252371"
                                 z3="-5.026068"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.384126"
                                 y3="-3.547886"
                                 z3="-1.968427"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.740631"
                                 y3="-4.083075"
                                 z3="-2.989169"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.012527"
                                 y3="-9.111369"
                                 z3="-2.244938"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.335051"
                                 y3="-2.295663"
                                 z3="-3.679645"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.070205"
                                 y3="-5.0883"
                                 z3="-5.217831"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.163129"
                                 y3="-8.483025"
                                 z3="-5.090544"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.491993"
                                 y3="-8.178535"
                                 z3="-3.23537"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.574,-5.6515,-2.7431;5.1855,-4.3473,-2.0122;4.0675,-2.2393,-4.6191;1.6431,-7.0579,-3.6977;1.7661,-6.6167,-5.4064;2.8966,-8.6155,-4.1584;1.1604,-4.9481,-2.3629;-.1789,-7.8073,-4.0864;1.587,-8.2556,-2.0386;3.1448,-5.9403,-3.0978;3.5572,-4.2524,-5.0261;2.3841,-3.5479,-1.9684;3.7406,-4.0831,-2.9892;2.0125,-9.1114,-2.2449;4.3351,-2.2957,-3.6796;3.0702,-5.0883,-5.2178;3.1631,-8.483,-5.0905;-.492,-8.1785,-3.2354;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44957828</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255530</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">0.00084737</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">0.00255530</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084737</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02615681</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">0.01093712</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="0.575506"
                                 y3="-5.654536"
                                 z3="-2.735998"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.183622"
                                 y3="-4.335502"
                                 z3="-2.012568"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.062199"
                                 y3="-2.264436"
                                 z3="-4.641055"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.651601"
                                 y3="-7.056437"
                                 z3="-3.691353"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.785157"
                                 y3="-6.603931"
                                 z3="-5.396771"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.897276"
                                 y3="-8.615252"
                                 z3="-4.162739"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.158274"
                                 y3="-4.95715"
                                 z3="-2.342255"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.173086"
                                 y3="-7.790268"
                                 z3="-4.093946"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.59314"
                                 y3="-8.266152"
                                 z3="-2.044244"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.140451"
                                 y3="-5.941865"
                                 z3="-3.071692"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.558417"
                                 y3="-4.264835"
                                 z3="-5.021399"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.386908"
                                 y3="-3.537231"
                                 z3="-1.961154"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.735451"
                                 y3="-4.079294"
                                 z3="-2.986913"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.018545"
                                 y3="-9.118985"
                                 z3="-2.262848"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.320174"
                                 y3="-2.296822"
                                 z3="-3.69769"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.065907"
                                 y3="-5.099337"
                                 z3="-5.208782"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.165293"
                                 y3="-8.482507"
                                 z3="-5.094423"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.50779"
                                 y3="-8.155171"
                                 z3="-3.248869"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5755,-5.6545,-2.736;5.1836,-4.3355,-2.0126;4.0622,-2.2644,-4.6411;1.6516,-7.0564,-3.6914;1.7852,-6.6039,-5.3968;2.8973,-8.6153,-4.1627;1.1583,-4.9572,-2.3423;-.1731,-7.7903,-4.0939;1.5931,-8.2662,-2.0442;3.1405,-5.9419,-3.0717;3.5584,-4.2648,-5.0214;2.3869,-3.5372,-1.9612;3.7355,-4.0793,-2.9869;2.0185,-9.119,-2.2628;4.3202,-2.2968,-3.6977;3.0659,-5.0993,-5.2088;3.1653,-8.4825,-5.0944;-.5078,-8.1552,-3.2489;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44963022</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281154</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">0.00085892</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">0.00281154</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085892</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02587425</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">0.00806240</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="0.578622"
                                 y3="-5.655804"
                                 z3="-2.734154"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.19021"
                                 y3="-4.330235"
                                 z3="-2.019608"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.047358"
                                 y3="-2.264363"
                                 z3="-4.64309"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.659947"
                                 y3="-7.056358"
                                 z3="-3.688936"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.806438"
                                 y3="-6.602265"
                                 z3="-5.39442"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.897367"
                                 y3="-8.622592"
                                 z3="-4.157329"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.160803"
                                 y3="-4.961424"
                                 z3="-2.336496"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.166509"
                                 y3="-7.778107"
                                 z3="-4.105676"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.587585"
                                 y3="-8.273065"
                                 z3="-2.046619"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.145061"
                                 y3="-5.94526"
                                 z3="-3.059696"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.542793"
                                 y3="-4.267516"
                                 z3="-5.018897"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.392341"
                                 y3="-3.535683"
                                 z3="-1.958166"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.737404"
                                 y3="-4.077716"
                                 z3="-2.987221"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.017417"
                                 y3="-9.123852"
                                 z3="-2.264405"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.323798"
                                 y3="-2.300111"
                                 z3="-3.705104"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.040033"
                                 y3="-5.096881"
                                 z3="-5.204107"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.170714"
                                 y3="-8.492344"
                                 z3="-5.087793"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.514338"
                                 y3="-8.136137"
                                 z3="-3.262982"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5786,-5.6558,-2.7342;5.1902,-4.3302,-2.0196;4.0474,-2.2644,-4.6431;1.6599,-7.0564,-3.6889;1.8064,-6.6023,-5.3944;2.8974,-8.6226,-4.1573;1.1608,-4.9614,-2.3365;-.1665,-7.7781,-4.1057;1.5876,-8.2731,-2.0466;3.1451,-5.9453,-3.0597;3.5428,-4.2675,-5.0189;2.3923,-3.5357,-1.9582;3.7374,-4.0777,-2.9872;2.0174,-9.1239,-2.2644;4.3238,-2.3001,-3.7051;3.04,-5.0969,-5.2041;3.1707,-8.4923,-5.0878;-.5143,-8.1361,-3.263;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44966842</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213264</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">0.00059923</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">0.00213264</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059923</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01012944</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">0.00294665</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="0.581264"
                                 y3="-5.655833"
                                 z3="-2.733206"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.190436"
                                 y3="-4.327016"
                                 z3="-2.020044"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.039164"
                                 y3="-2.258115"
                                 z3="-4.639996"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.662591"
                                 y3="-7.05695"
                                 z3="-3.687978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.810252"
                                 y3="-6.607356"
                                 z3="-5.395241"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.896551"
                                 y3="-8.627005"
                                 z3="-4.155896"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.163943"
                                 y3="-4.961945"
                                 z3="-2.335312"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.166045"
                                 y3="-7.774059"
                                 z3="-4.106075"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.586453"
                                 y3="-8.276424"
                                 z3="-2.047393"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.149129"
                                 y3="-5.946513"
                                 z3="-3.060569"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.54186"
                                 y3="-4.267127"
                                 z3="-5.019303"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.390784"
                                 y3="-3.537351"
                                 z3="-1.959758"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.73803"
                                 y3="-4.075535"
                                 z3="-2.988164"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.014995"
                                 y3="-9.127369"
                                 z3="-2.266974"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.3231"
                                 y3="-2.298588"
                                 z3="-3.704451"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.042432"
                                 y3="-5.09833"
                                 z3="-5.205337"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.169726"
                                 y3="-8.498187"
                                 z3="-5.086575"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.517623"
                                 y3="-8.126007"
                                 z3="-3.262428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5813,-5.6558,-2.7332;5.1904,-4.327,-2.02;4.0392,-2.2581,-4.64;1.6626,-7.0569,-3.688;1.8103,-6.6074,-5.3952;2.8966,-8.627,-4.1559;1.1639,-4.9619,-2.3353;-.166,-7.7741,-4.1061;1.5865,-8.2764,-2.0474;3.1491,-5.9465,-3.0606;3.5419,-4.2671,-5.0193;2.3908,-3.5374,-1.9598;3.738,-4.0755,-2.9882;2.015,-9.1274,-2.267;4.3231,-2.2986,-3.7045;3.0424,-5.0983,-5.2053;3.1697,-8.4982,-5.0866;-.5176,-8.126,-3.2624;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967670</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173381</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">0.00040017</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">0.00173381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040017</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01053226</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">0.00283956</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="0.584297"
                                 y3="-5.657924"
                                 z3="-2.730342"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.189899"
                                 y3="-4.325285"
                                 z3="-2.020426"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.033322"
                                 y3="-2.253023"
                                 z3="-4.637669"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.665789"
                                 y3="-7.058226"
                                 z3="-3.687028"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.815499"
                                 y3="-6.61198"
                                 z3="-5.395355"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.897464"
                                 y3="-8.631477"
                                 z3="-4.154801"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.167872"
                                 y3="-4.963839"
                                 z3="-2.333647"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.164355"
                                 y3="-7.771038"
                                 z3="-4.107797"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.586519"
                                 y3="-8.277637"
                                 z3="-2.047243"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.151242"
                                 y3="-5.947469"
                                 z3="-3.061088"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.5415"
                                 y3="-4.26705"
                                 z3="-5.019805"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.389176"
                                 y3="-3.537639"
                                 z3="-1.962028"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.738304"
                                 y3="-4.073628"
                                 z3="-2.989488"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.010259"
                                 y3="-9.130706"
                                 z3="-2.268068"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.322827"
                                 y3="-2.297234"
                                 z3="-3.70396"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.039337"
                                 y3="-5.096516"
                                 z3="-5.206761"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.168967"
                                 y3="-8.503563"
                                 z3="-5.086095"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.520874"
                                 y3="-8.115475"
                                 z3="-3.2631"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5843,-5.6579,-2.7303;5.1899,-4.3253,-2.0204;4.0333,-2.253,-4.6377;1.6658,-7.0582,-3.687;1.8155,-6.612,-5.3954;2.8975,-8.6315,-4.1548;1.1679,-4.9638,-2.3336;-.1644,-7.771,-4.1078;1.5865,-8.2776,-2.0472;3.1512,-5.9475,-3.0611;3.5415,-4.2671,-5.0198;2.3892,-3.5376,-1.962;3.7383,-4.0736,-2.9895;2.0103,-9.1307,-2.2681;4.3228,-2.2972,-3.704;3.0393,-5.0965,-5.2068;3.169,-8.5036,-5.0861;-.5209,-8.1155,-3.2631;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967807</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155728</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">0.00034101</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">0.00155728</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034101</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00787093</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">0.00270499</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="0.584746"
                                 y3="-5.660469"
                                 z3="-2.725084"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.18853"
                                 y3="-4.321616"
                                 z3="-2.020136"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.031446"
                                 y3="-2.252644"
                                 z3="-4.64054"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.667848"
                                 y3="-7.058202"
                                 z3="-3.685184"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.819898"
                                 y3="-6.610238"
                                 z3="-5.393085"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.897851"
                                 y3="-8.633064"
                                 z3="-4.157367"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.168751"
                                 y3="-4.964623"
                                 z3="-2.331664"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.163699"
                                 y3="-7.766888"
                                 z3="-4.107893"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.588424"
                                 y3="-8.280452"
                                 z3="-2.048745"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.151151"
                                 y3="-5.947298"
                                 z3="-3.058152"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.543756"
                                 y3="-4.272117"
                                 z3="-5.018803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.386826"
                                 y3="-3.536603"
                                 z3="-1.963509"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.737314"
                                 y3="-4.071749"
                                 z3="-2.989995"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.008218"
                                 y3="-9.135002"
                                 z3="-2.271456"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.318797"
                                 y3="-2.295847"
                                 z3="-3.706108"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.043357"
                                 y3="-5.102962"
                                 z3="-5.205043"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.167423"
                                 y3="-8.502331"
                                 z3="-5.088828"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.523593"
                                 y3="-8.107604"
                                 z3="-3.263107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5847,-5.6605,-2.7251;5.1885,-4.3216,-2.0201;4.0314,-2.2526,-4.6405;1.6678,-7.0582,-3.6852;1.8199,-6.6102,-5.3931;2.8979,-8.6331,-4.1574;1.1688,-4.9646,-2.3317;-.1637,-7.7669,-4.1079;1.5884,-8.2805,-2.0487;3.1512,-5.9473,-3.0582;3.5438,-4.2721,-5.0188;2.3868,-3.5366,-1.9635;3.7373,-4.0717,-2.99;2.0082,-9.135,-2.2715;4.3188,-2.2958,-3.7061;3.0434,-5.103,-5.205;3.1674,-8.5023,-5.0888;-.5236,-8.1076,-3.2631;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967824</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140614</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">0.00140614</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">0.00755822</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">0.00207972</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="0.585286"
                                 y3="-5.661654"
                                 z3="-2.723387"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.189014"
                                 y3="-4.320049"
                                 z3="-2.022066"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.029769"
                                 y3="-2.252423"
                                 z3="-4.642247"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.669172"
                                 y3="-7.058312"
                                 z3="-3.684145"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.823521"
                                 y3="-6.609984"
                                 z3="-5.391945"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.896839"
                                 y3="-8.635633"
                                 z3="-4.157911"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.169053"
                                 y3="-4.965032"
                                 z3="-2.330561"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.163094"
                                 y3="-7.764277"
                                 z3="-4.108456"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.590213"
                                 y3="-8.280733"
                                 z3="-2.049026"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.151925"
                                 y3="-5.947347"
                                 z3="-3.058144"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.548078"
                                 y3="-4.274215"
                                 z3="-5.018368"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.386485"
                                 y3="-3.539108"
                                 z3="-1.961779"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.736828"
                                 y3="-4.070831"
                                 z3="-2.990413"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.007511"
                                 y3="-9.136377"
                                 z3="-2.272187"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.311238"
                                 y3="-2.292613"
                                 z3="-3.705907"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.047075"
                                 y3="-5.10497"
                                 z3="-5.20441"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.164725"
                                 y3="-8.504364"
                                 z3="-5.089788"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.526595"
                                 y3="-8.101789"
                                 z3="-3.263958"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5853,-5.6617,-2.7234;5.189,-4.32,-2.0221;4.0298,-2.2524,-4.6422;1.6692,-7.0583,-3.6841;1.8235,-6.61,-5.3919;2.8968,-8.6356,-4.1579;1.1691,-4.965,-2.3306;-.1631,-7.7643,-4.1085;1.5902,-8.2807,-2.049;3.1519,-5.9473,-3.0581;3.5481,-4.2742,-5.0184;2.3865,-3.5391,-1.9618;3.7368,-4.0708,-2.9904;2.0075,-9.1364,-2.2722;4.3112,-2.2926,-3.7059;3.0471,-5.105,-5.2044;3.1647,-8.5044,-5.0898;-.5266,-8.1018,-3.264;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967650</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131970</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">0.00033304</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">0.00131970</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033304</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00638976</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">0.00223533</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="0.58531"
                                 y3="-5.663644"
                                 z3="-2.720383"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.189506"
                                 y3="-4.317473"
                                 z3="-2.023781"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.028781"
                                 y3="-2.25307"
                                 z3="-4.645023"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.670948"
                                 y3="-7.057965"
                                 z3="-3.682625"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.827228"
                                 y3="-6.608265"
                                 z3="-5.390214"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.895814"
                                 y3="-8.637696"
                                 z3="-4.158582"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.16834"
                                 y3="-4.966557"
                                 z3="-2.327556"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.16174"
                                 y3="-7.761335"
                                 z3="-4.109924"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.59243"
                                 y3="-8.281638"
                                 z3="-2.049581"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.152084"
                                 y3="-5.946815"
                                 z3="-3.056095"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.552213"
                                 y3="-4.277509"
                                 z3="-5.017753"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.386094"
                                 y3="-3.539905"
                                 z3="-1.961201"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.736275"
                                 y3="-4.069717"
                                 z3="-2.990852"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.00735"
                                 y3="-9.138021"
                                 z3="-2.274234"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.304849"
                                 y3="-2.289786"
                                 z3="-3.70699"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.049689"
                                 y3="-5.1079"
                                 z3="-5.202529"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.161542"
                                 y3="-8.506439"
                                 z3="-5.091107"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.52967"
                                 y3="-8.095975"
                                 z3="-3.26627"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5853,-5.6636,-2.7204;5.1895,-4.3175,-2.0238;4.0288,-2.2531,-4.645;1.6709,-7.058,-3.6826;1.8272,-6.6083,-5.3902;2.8958,-8.6377,-4.1586;1.1683,-4.9666,-2.3276;-.1617,-7.7613,-4.1099;1.5924,-8.2816,-2.0496;3.1521,-5.9468,-3.0561;3.5522,-4.2775,-5.0178;2.3861,-3.5399,-1.9612;3.7363,-4.0697,-2.9909;2.0074,-9.138,-2.2742;4.3048,-2.2898,-3.707;3.0497,-5.1079,-5.2025;3.1615,-8.5064,-5.0911;-.5297,-8.096,-3.2663;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110409</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">0.00030128</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">0.00110409</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030128</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00419158</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">0.00139982</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="0.585276"
                                 y3="-5.664765"
                                 z3="-2.718381"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.189851"
                                 y3="-4.315724"
                                 z3="-2.024555"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.028065"
                                 y3="-2.253125"
                                 z3="-4.646316"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.671581"
                                 y3="-7.057416"
                                 z3="-3.682079"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.828896"
                                 y3="-6.60708"
                                 z3="-5.389649"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.894114"
                                 y3="-8.639046"
                                 z3="-4.158812"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.16787"
                                 y3="-4.967489"
                                 z3="-2.325495"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.161391"
                                 y3="-7.759657"
                                 z3="-4.110678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.593503"
                                 y3="-8.28205"
                                 z3="-2.049874"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.15256"
                                 y3="-5.946769"
                                 z3="-3.055057"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.55604"
                                 y3="-4.27933"
                                 z3="-5.017614"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.385494"
                                 y3="-3.540647"
                                 z3="-1.961353"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.735953"
                                 y3="-4.069391"
                                 z3="-2.991052"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.008386"
                                 y3="-9.138253"
                                 z3="-2.275299"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.300657"
                                 y3="-2.287841"
                                 z3="-3.707234"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.052315"
                                 y3="-5.109171"
                                 z3="-5.202069"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.158897"
                                 y3="-8.508499"
                                 z3="-5.091728"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.531024"
                                 y3="-8.093459"
                                 z3="-3.267455"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5853,-5.6648,-2.7184;5.1899,-4.3157,-2.0246;4.0281,-2.2531,-4.6463;1.6716,-7.0574,-3.6821;1.8289,-6.6071,-5.3896;2.8941,-8.639,-4.1588;1.1679,-4.9675,-2.3255;-.1614,-7.7597,-4.1107;1.5935,-8.282,-2.0499;3.1526,-5.9468,-3.0551;3.556,-4.2793,-5.0176;2.3855,-3.5406,-1.9614;3.736,-4.0694,-2.9911;2.0084,-9.1383,-2.2753;4.3007,-2.2878,-3.7072;3.0523,-5.1092,-5.2021;3.1589,-8.5085,-5.0917;-.531,-8.0935,-3.2675;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.44967471</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092915</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">0.00025247</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">0.00092915</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025247</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422524</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">0.00150685</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="18">O O H Mo O O H O O O O O Mo H O H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="18">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 1.00782500 15.99491400 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">1589.8769 6307.2955 6402.7301</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">43.551</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">32.529</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">55.247</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">131.327</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">65.503</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">67.280</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">55.474</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">61.436</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">2.454465</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="48">-50.713 37.557 61.347 73.011 108.771 124.791 151.546 159.190 175.586 178.875 227.723 236.027 251.573 265.458 271.729 297.618 307.514 317.963 360.816 375.460 409.791 420.468 443.420 457.308 479.832 487.893 496.344 508.744 522.533 555.061 564.185 623.331 639.993 753.106 786.273 791.556 812.513 823.897 860.388 863.330 952.253 968.214 3383.674 3426.583 3639.709 3641.653 3642.516 3656.068</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O H Mo O O H O O O O O Mo H O H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.054 0.100 -0.116 0.182 0.061 -0.237 -0.367 0.042 -0.002 0.016 0.011 -0.007 0.143 -0.089 -0.022 -0.047 -0.088 0.190 0.068 0.038 -0.015 0.000 0.113 -0.130 -0.230 0.089 0.044 0.067 -0.036 -0.014 -0.008 -0.010 0.003 0.118 -0.255 0.279 0.011 -0.015 0.004 -0.276 0.048 0.112 -0.411 0.138 0.015 0.054 -0.047 -0.003 0.042 -0.164 0.204 -0.076 0.158 -0.145 0.005 0.106 -0.222 -0.014 -0.112 0.039 0.089 0.192 0.201 -0.029 -0.016 -0.057 -0.168 -0.224 -0.109 -0.013 -0.044 0.089 -0.001 0.115 -0.218 -0.018 -0.195 0.204 0.144 0.236 0.171 0.022 0.053 -0.238 0.027 0.203 -0.013 -0.005 -0.081 0.049 0.017 0.012 0.023 0.132 0.202 0.278 0.065 0.059 0.202 0.137 0.160 -0.051 -0.083 -0.176 0.051 0.098 -0.107 0.290 0.057 0.014 0.007 0.031 -0.022 -0.026 -0.009 0.061 0.051 -0.016 -0.007 0.005 -0.152 -0.052 -0.009 0.323 0.216 0.191 0.058 0.017 0.005 0.003 -0.076 -0.040 -0.289 -0.111 -0.081 0.026 0.027 -0.046 -0.183 0.102 -0.020 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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="48"
                            units="nonsi:cm-1">-50.713160 37.556861 61.346891 73.011081 108.770673 124.790654 151.546037 159.189637 175.586336 178.875117 227.723360 236.026733 251.572754 265.458199 271.729011 297.617892 307.513871 317.962525 360.816097 375.459723 409.791021 420.468130 443.420233 457.308196 479.832169 487.893137 496.343759 508.744479 522.533477 555.061472 564.185388 623.330598 639.992674 753.105786 786.272761 791.556134 812.513122 823.896615 860.387904 863.330332 952.253274 968.213876 3383.673590 3426.582616 3639.709001 3641.652869 3642.515897 3656.067878</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="48"
                            units="nonsi2:1e-40.esu2.cm2">20.272366 279.006262 502.303870 454.825340 626.189273 2558.029547 140.502445 1544.014723 257.537582 6059.837787 372.180311 949.542390 5325.832153 570.502645 181.614172 1381.794053 242.760603 389.470924 859.267566 171.796461 653.166648 1249.380213 1584.572287 2192.708212 1812.749357 1450.484768 6919.271022 5979.380081 2534.755348 815.580353 1954.685320 3540.641741 2450.492989 790.316238 2267.686231 1034.957689 2917.103617 735.959233 364.248548 2576.517156 1009.874861 372.060044 452.075839 400.585110 161.155415 156.650498 94.937543 124.002299</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="48"
                            units="nonsi2:km.mole-1">-0.257693 2.626524 7.723909 8.323606 17.072437 80.013946 5.337115 61.609020 11.334684 271.699600 21.244135 56.176364 335.837469 37.960496 12.369832 103.081428 18.712034 31.040524 77.712771 16.167975 67.091038 131.675743 176.118765 251.343639 218.024445 177.384616 860.837103 762.489627 331.992473 113.471268 276.424642 553.195325 393.103162 149.188367 446.924604 205.344173 594.101035 151.986337 78.554342 557.555505 241.044988 90.294730 383.422707 344.059917 147.024475 142.990899 86.679723 113.637601</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-50.713</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">53.401</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">-0.005</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">0.007</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">-0.011</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">0.180</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00173568</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">16.083135</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">1589.8769 6307.2955 6402.7301</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">43.551</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">32.529</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">59.934</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">136.015</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">66.099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">67.876</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">57.451</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">63.412</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.585276"
                        y3="-5.664765"
                        z3="-2.718381"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.189851"
                        y3="-4.315724"
                        z3="-2.024555"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.028065"
                        y3="-2.253125"
                        z3="-4.646316"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.671581"
                        y3="-7.057416"
                        z3="-3.682079"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.828896"
                        y3="-6.60708"
                        z3="-5.389649"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.894114"
                        y3="-8.639046"
                        z3="-4.158812"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.16787"
                        y3="-4.967489"
                        z3="-2.325495"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.161391"
                        y3="-7.759657"
                        z3="-4.110678"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.593503"
                        y3="-8.28205"
                        z3="-2.049874"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.15256"
                        y3="-5.946769"
                        z3="-3.055057"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.55604"
                        y3="-4.27933"
                        z3="-5.017614"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.385494"
                        y3="-3.540647"
                        z3="-1.961353"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.735953"
                        y3="-4.069391"
                        z3="-2.991052"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.008386"
                        y3="-9.138253"
                        z3="-2.275299"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.300657"
                        y3="-2.287841"
                        z3="-3.707234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.052315"
                        y3="-5.109171"
                        z3="-5.202069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.158897"
                        y3="-8.508499"
                        z3="-5.091728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.531024"
                        y3="-8.093459"
                        z3="-3.267455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="H6Mo2O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.874</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.6H2O.4O/h;;6*1H2;;;;/q+2;+4;;;;;;;;;;/p-6/rH6Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-4,7-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;15;6;8;9;11;2;5;10;12/rA:18nOO1HMoO1OHOOOOO1MoHOHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;/rC:.5853,-5.6648,-2.7184;5.1899,-4.3157,-2.0246;4.0281,-2.2531,-4.6463;1.6716,-7.0574,-3.6821;1.8289,-6.6071,-5.3896;2.8941,-8.639,-4.1588;1.1679,-4.9675,-2.3255;-.1614,-7.7597,-4.1107;1.5935,-8.282,-2.0499;3.1526,-5.9468,-3.0551;3.556,-4.2793,-5.0176;2.3855,-3.5406,-1.9614;3.736,-4.0694,-2.9911;2.0084,-9.1383,-2.2753;4.3007,-2.2878,-3.7072;3.0523,-5.1092,-5.2021;3.1589,-8.5085,-5.0917;-.531,-8.0935,-3.2675;/R:/0/N:13,4,11,15,2,12,1,6,8,9,5,10/E:(3,4)(5,6)(7,8,9,10)/CRV:5.1,6.1,11.1</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">31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</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">-7.098 -6.887 -6.692 -6.620 -6.587 -6.473 -6.437 -6.346 -6.326 -6.162 -3.518 -3.310 -2.823 -2.587 -2.463 -1.292 -0.551 -0.441 -0.309 -0.004</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">0.00000000011034</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00007263990076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00005691943677</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O H Mo O O H O O O O O Mo H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.8207 -0.7697 0.3093 2.3405 -0.7645 -0.8222 0.2802 -0.7840 -0.8166 -0.9603 -0.8807 -0.8096 2.1805 0.2881 -0.8235 0.3013 0.2701 0.2818</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="18">1.8710 1.9766 0.5811 0.1681 1.9748 1.8761 0.5824 1.8783 1.8749 1.9392 1.8697 1.9775 0.1193 0.6008 1.8765 0.5654 0.6216 0.6124</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="18">4.9236 4.7733 0.1096 -0.1607 4.7679 4.9180 0.1374 4.8785 4.9158 5.0028 4.9838 4.8111 -0.0555 0.1111 4.9212 0.1333 0.1083 0.1057</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="18">0.0262 0.0198 0.0000 3.6522 0.0218 0.0281 0.0000 0.0272 0.0258 0.0184 0.0272 0.0211 3.7558 0.0000 0.0259 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="18">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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O H Mo O O H O O O O O Mo H O H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="18">-0.684683 -0.900242 0.068285 2.675375 -0.800195 -0.639319 0.021524 -0.636240 -0.648799 -1.025502 -0.695044 -0.871153 2.590626 0.064892 -0.664474 0.019269 0.058890 0.066789</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="18">-0.828521 -0.751839 0.379938 1.969755 -0.657770 -0.778793 0.318180 -0.839893 -0.875115 -0.778178 -0.871170 -0.748989 1.966087 0.364122 -0.857719 0.294266 0.308233 0.387404</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="18">-0.973115 -0.654632 0.371071 2.346919 -0.661897 -0.970064 0.424757 -0.928958 -0.980824 -0.720741 -0.577220 -0.663684 1.514387 0.432554 -0.802897 0.026236 0.401382 0.416725</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-24.93851504 51.96736212 30.59021397</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">65.25563155</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">87.61118101 129.00105745 78.97558951 -156.14214619 -192.85168659 68.53096519</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-70.5201</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-1.4513</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">55.3002</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-96.7948</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-7.6159</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-121.0818</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
