<?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">Jul08-2020 12:02:38</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="0.4976"
                        y3="-5.4438"
                        z3="-2.9540"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.0468"
                        y3="-4.2801"
                        z3="-1.9245"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.1906"
                        y3="-2.2943"
                        z3="-4.8245"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.2381"
                        y3="-7.0394"
                        z3="-3.7418"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.0314"
                        y3="-6.8748"
                        z3="-5.4739"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.7367"
                        y3="-8.3038"
                        z3="-4.1939"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0940"
                        y3="-4.7014"
                        z3="-2.6325"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.3817"
                        y3="-8.1070"
                        z3="-3.5915"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.7902"
                        y3="-7.8007"
                        z3="-1.9476"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.0321"
                        y3="-5.6639"
                        z3="-3.7251"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.8368"
                        y3="-4.1622"
                        z3="-4.9343"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.2346"
                        y3="-3.5102"
                        z3="-2.3275"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.6600"
                        y3="-4.0479"
                        z3="-3.2370"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4086"
                        y3="-8.5533"
                        z3="-2.0318"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.6403"
                        y3="-2.2107"
                        z3="-4.0147"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.7369"
                        y3="-5.0653"
                        z3="-5.2967"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8782"
                        y3="-8.2434"
                        z3="-5.1613"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4172"
                        y3="-8.4564"
                        z3="-2.6749"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.7940"
                        y3="-3.9448"
                        z3="-1.0375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.874</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4976,-5.4438,-2.954;5.0468,-4.2801,-1.9245;4.1906,-2.2943,-4.8245;1.2381,-7.0394,-3.7418;1.0314,-6.8748,-5.4739;2.7367,-8.3038,-4.1939;1.094,-4.7014,-2.6325;-.3817,-8.107,-3.5915;1.7902,-7.8007,-1.9476;3.0321,-5.6639,-3.7251;4.8368,-4.1622,-4.9343;2.2346,-3.5102,-2.3275;3.66,-4.0479,-3.237;2.4086,-8.5533,-2.0318;3.6403,-2.2107,-4.0147;4.7369,-5.0653,-5.2967;2.8782,-8.2434,-5.1613;-.4172,-8.4564,-2.6749;4.794,-3.9448,-1.0375;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="163" startLine="161">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="167" startLine="165">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="176" startLine="169">
                     <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">Jul08-2020 12:02:37</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">Jul08-2020 12:02:36</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">Jul08-2020 12:02:35</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">-4.41887653</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151322</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">0.00048374</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">0.00151322</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048374</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01765730</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">0.00706255</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="0.495629"
                                 y3="-5.444157"
                                 z3="-2.949429"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.037669"
                                 y3="-4.282627"
                                 z3="-1.917854"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.196002"
                                 y3="-2.296329"
                                 z3="-4.82559"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.235404"
                                 y3="-7.037623"
                                 z3="-3.740947"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.015826"
                                 y3="-6.868468"
                                 z3="-5.470539"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.73438"
                                 y3="-8.298445"
                                 z3="-4.204579"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.091145"
                                 y3="-4.698875"
                                 z3="-2.632867"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.379981"
                                 y3="-8.110766"
                                 z3="-3.580761"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.797763"
                                 y3="-7.795222"
                                 z3="-1.947726"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.033494"
                                 y3="-5.666802"
                                 z3="-3.73196"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.85133"
                                 y3="-4.164063"
                                 z3="-4.926795"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.22799"
                                 y3="-3.515003"
                                 z3="-2.340149"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.659923"
                                 y3="-4.051561"
                                 z3="-3.240284"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.419081"
                                 y3="-8.545031"
                                 z3="-2.034804"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.640367"
                                 y3="-2.214762"
                                 z3="-4.019256"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.754531"
                                 y3="-5.066508"
                                 z3="-5.291544"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.866873"
                                 y3="-8.238542"
                                 z3="-5.173314"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.407436"
                                 y3="-8.460596"
                                 z3="-2.664006"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.77806"
                                 y3="-3.948028"
                                 z3="-1.032573"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4956,-5.4442,-2.9494;5.0377,-4.2826,-1.9179;4.196,-2.2963,-4.8256;1.2354,-7.0376,-3.7409;1.0158,-6.8685,-5.4705;2.7344,-8.2984,-4.2046;1.0911,-4.6989,-2.6329;-.38,-8.1108,-3.5808;1.7978,-7.7952,-1.9477;3.0335,-5.6668,-3.732;4.8513,-4.1641,-4.9268;2.228,-3.515,-2.3401;3.6599,-4.0516,-3.2403;2.4191,-8.545,-2.0348;3.6404,-2.2148,-4.0193;4.7545,-5.0665,-5.2915;2.8669,-8.2385,-5.1733;-.4074,-8.4606,-2.664;4.7781,-3.948,-1.0326;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</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">-4.41890326</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183879</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">0.00050698</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">0.00183879</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050698</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02503880</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">0.00925183</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="0.486501"
                                 y3="-5.443405"
                                 z3="-2.960891"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.035596"
                                 y3="-4.295333"
                                 z3="-1.915027"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.195751"
                                 y3="-2.294977"
                                 z3="-4.820354"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.230495"
                                 y3="-7.036711"
                                 z3="-3.743906"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.997375"
                                 y3="-6.868505"
                                 z3="-5.471302"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.733053"
                                 y3="-8.294252"
                                 z3="-4.209592"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.078487"
                                 y3="-4.688952"
                                 z3="-2.656332"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.376144"
                                 y3="-8.121234"
                                 z3="-3.569415"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.803993"
                                 y3="-7.776553"
                                 z3="-1.944934"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.032832"
                                 y3="-5.66875"
                                 z3="-3.743671"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.864359"
                                 y3="-4.161662"
                                 z3="-4.917163"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.230779"
                                 y3="-3.520412"
                                 z3="-2.336829"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.66109"
                                 y3="-4.057802"
                                 z3="-3.240277"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.433264"
                                 y3="-8.519992"
                                 z3="-2.029486"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.63669"
                                 y3="-2.219359"
                                 z3="-4.015887"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.767907"
                                 y3="-5.060681"
                                 z3="-5.290536"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.855987"
                                 y3="-8.241542"
                                 z3="-5.179968"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.392954"
                                 y3="-8.467085"
                                 z3="-2.650798"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.772992"
                                 y3="-3.966199"
                                 z3="-1.028609"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4865,-5.4434,-2.9609;5.0356,-4.2953,-1.915;4.1958,-2.295,-4.8204;1.2305,-7.0367,-3.7439;.9974,-6.8685,-5.4713;2.7331,-8.2943,-4.2096;1.0785,-4.689,-2.6563;-.3761,-8.1212,-3.5694;1.804,-7.7766,-1.9449;3.0328,-5.6688,-3.7437;4.8644,-4.1617,-4.9172;2.2308,-3.5204,-2.3368;3.6611,-4.0578,-3.2403;2.4333,-8.52,-2.0295;3.6367,-2.2194,-4.0159;4.7679,-5.0607,-5.2905;2.856,-8.2415,-5.18;-.393,-8.4671,-2.6508;4.773,-3.9662,-1.0286;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41886045</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197860</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">0.00050032</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">0.00197860</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050032</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02457819</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">0.00943760</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="0.493243"
                                 y3="-5.44431"
                                 z3="-2.949659"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.019807"
                                 y3="-4.292297"
                                 z3="-1.905302"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.204657"
                                 y3="-2.29913"
                                 z3="-4.825745"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.228204"
                                 y3="-7.035672"
                                 z3="-3.742842"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.980077"
                                 y3="-6.85896"
                                 z3="-5.467275"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.725521"
                                 y3="-8.294324"
                                 z3="-4.223301"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.089035"
                                 y3="-4.692131"
                                 z3="-2.645529"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.376824"
                                 y3="-8.121056"
                                 z3="-3.558369"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.816248"
                                 y3="-7.778594"
                                 z3="-1.948793"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.031889"
                                 y3="-5.668182"
                                 z3="-3.750813"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.880962"
                                 y3="-4.165907"
                                 z3="-4.905643"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.221012"
                                 y3="-3.515396"
                                 z3="-2.353475"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.657856"
                                 y3="-4.057499"
                                 z3="-3.24426"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.446748"
                                 y3="-8.520261"
                                 z3="-2.039812"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.636944"
                                 y3="-2.222169"
                                 z3="-4.027558"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.788432"
                                 y3="-5.065364"
                                 z3="-5.278983"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.839968"
                                 y3="-8.239951"
                                 z3="-5.194585"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.384143"
                                 y3="-8.470464"
                                 z3="-2.640959"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.748413"
                                 y3="-3.961743"
                                 z3="-1.022076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4932,-5.4443,-2.9497;5.0198,-4.2923,-1.9053;4.2047,-2.2991,-4.8257;1.2282,-7.0357,-3.7428;.9801,-6.859,-5.4673;2.7255,-8.2943,-4.2233;1.089,-4.6921,-2.6455;-.3768,-8.1211,-3.5584;1.8162,-7.7786,-1.9488;3.0319,-5.6682,-3.7508;4.881,-4.1659,-4.9056;2.221,-3.5154,-2.3535;3.6579,-4.0575,-3.2443;2.4467,-8.5203,-2.0398;3.6369,-2.2222,-4.0276;4.7884,-5.0654,-5.279;2.84,-8.24,-5.1946;-.3841,-8.4705,-2.641;4.7484,-3.9617,-1.0221;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41886598</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00239535</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">0.00052694</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">0.00239535</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052694</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01828693</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">0.00620926</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="0.493156"
                                 y3="-5.445388"
                                 z3="-2.943221"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.01097"
                                 y3="-4.293719"
                                 z3="-1.901072"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.20949"
                                 y3="-2.302109"
                                 z3="-4.83044"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.224705"
                                 y3="-7.034371"
                                 z3="-3.742299"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.968815"
                                 y3="-6.854275"
                                 z3="-5.465484"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.719325"
                                 y3="-8.29303"
                                 z3="-4.230054"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.089261"
                                 y3="-4.694481"
                                 z3="-2.635581"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.376972"
                                 y3="-8.123543"
                                 z3="-3.552123"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.823449"
                                 y3="-7.777014"
                                 z3="-1.950363"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.028687"
                                 y3="-5.66488"
                                 z3="-3.758371"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.895514"
                                 y3="-4.166994"
                                 z3="-4.897282"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.218502"
                                 y3="-3.511841"
                                 z3="-2.361244"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.65703"
                                 y3="-4.056938"
                                 z3="-3.24811"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.456101"
                                 y3="-8.516451"
                                 z3="-2.044518"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.636021"
                                 y3="-2.223917"
                                 z3="-4.036531"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.806719"
                                 y3="-5.06644"
                                 z3="-5.271462"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.830175"
                                 y3="-8.237694"
                                 z3="-5.201727"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.376828"
                                 y3="-8.476139"
                                 z3="-2.635897"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.733931"
                                 y3="-3.964185"
                                 z3="-1.019198"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4932,-5.4454,-2.9432;5.011,-4.2937,-1.9011;4.2095,-2.3021,-4.8304;1.2247,-7.0344,-3.7423;.9688,-6.8543,-5.4655;2.7193,-8.293,-4.2301;1.0893,-4.6945,-2.6356;-.377,-8.1235,-3.5521;1.8234,-7.777,-1.9504;3.0287,-5.6649,-3.7584;4.8955,-4.167,-4.8973;2.2185,-3.5118,-2.3612;3.657,-4.0569,-3.2481;2.4561,-8.5165,-2.0445;3.636,-2.2239,-4.0365;4.8067,-5.0664,-5.2715;2.8302,-8.2377,-5.2017;-.3768,-8.4761,-2.6359;4.7339,-3.9642,-1.0192;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41890624</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223854</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">0.00051036</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">0.00223854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051036</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05093201</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">0.01730171</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="0.492284"
                                 y3="-5.447942"
                                 z3="-2.927321"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.986713"
                                 y3="-4.299411"
                                 z3="-1.889876"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.222036"
                                 y3="-2.310035"
                                 z3="-4.842639"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.214672"
                                 y3="-7.0306"
                                 z3="-3.741175"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.936487"
                                 y3="-6.841926"
                                 z3="-5.460603"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.702018"
                                 y3="-8.289129"
                                 z3="-4.248522"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.088896"
                                 y3="-4.699782"
                                 z3="-2.61109"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.376657"
                                 y3="-8.131324"
                                 z3="-3.534042"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.843763"
                                 y3="-7.770158"
                                 z3="-1.954505"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.019505"
                                 y3="-5.655502"
                                 z3="-3.780735"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.936098"
                                 y3="-4.169755"
                                 z3="-4.872689"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.212379"
                                 y3="-3.503254"
                                 z3="-2.381388"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.655006"
                                 y3="-4.056024"
                                 z3="-3.258708"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.483062"
                                 y3="-8.502749"
                                 z3="-2.056846"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.632702"
                                 y3="-2.229262"
                                 z3="-4.060789"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.857651"
                                 y3="-5.068788"
                                 z3="-5.249903"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.802335"
                                 y3="-8.232075"
                                 z3="-5.221312"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.354939"
                                 y3="-8.492072"
                                 z3="-2.621222"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.694039"
                                 y3="-3.973621"
                                 z3="-1.011612"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4923,-5.4479,-2.9273;4.9867,-4.2994,-1.8899;4.222,-2.31,-4.8426;1.2147,-7.0306,-3.7412;.9365,-6.8419,-5.4606;2.702,-8.2891,-4.2485;1.0889,-4.6998,-2.6111;-.3767,-8.1313,-3.534;1.8438,-7.7702,-1.9545;3.0195,-5.6555,-3.7807;4.9361,-4.1698,-4.8727;2.2124,-3.5033,-2.3814;3.655,-4.056,-3.2587;2.4831,-8.5027,-2.0568;3.6327,-2.2293,-4.0608;4.8577,-5.0688,-5.2499;2.8023,-8.2321,-5.2213;-.3549,-8.4921,-2.6212;4.694,-3.9736,-1.0116;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41895008</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00275849</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">0.00082539</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">0.00275849</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082539</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12059661</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">0.03808197</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="0.510332"
                                 y3="-5.432249"
                                 z3="-2.933266"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.945385"
                                 y3="-4.335053"
                                 z3="-1.876981"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.207076"
                                 y3="-2.312169"
                                 z3="-4.849126"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.196601"
                                 y3="-7.023804"
                                 z3="-3.746992"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.876552"
                                 y3="-6.842019"
                                 z3="-5.460879"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.659126"
                                 y3="-8.300283"
                                 z3="-4.272794"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.114874"
                                 y3="-4.689188"
                                 z3="-2.615467"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.377247"
                                 y3="-8.136354"
                                 z3="-3.485638"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.885744"
                                 y3="-7.725408"
                                 z3="-1.957418"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.004304"
                                 y3="-5.637043"
                                 z3="-3.852019"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.022755"
                                 y3="-4.147108"
                                 z3="-4.813115"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.204053"
                                 y3="-3.528948"
                                 z3="-2.391941"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.650294"
                                 y3="-4.065383"
                                 z3="-3.278991"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.53762"
                                 y3="-8.446161"
                                 z3="-2.063611"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.585721"
                                 y3="-2.245044"
                                 z3="-4.091232"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.978248"
                                 y3="-5.038871"
                                 z3="-5.211893"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.738424"
                                 y3="-8.257814"
                                 z3="-5.248453"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.310219"
                                 y3="-8.499169"
                                 z3="-2.575649"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.618407"
                                 y3="-4.041338"
                                 z3="-0.999513"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5103,-5.4322,-2.9333;4.9454,-4.3351,-1.877;4.2071,-2.3122,-4.8491;1.1966,-7.0238,-3.747;.8766,-6.842,-5.4609;2.6591,-8.3003,-4.2728;1.1149,-4.6892,-2.6155;-.3772,-8.1364,-3.4856;1.8857,-7.7254,-1.9574;3.0043,-5.637,-3.852;5.0228,-4.1471,-4.8131;2.2041,-3.5289,-2.3919;3.6503,-4.0654,-3.279;2.5376,-8.4462,-2.0636;3.5857,-2.245,-4.0912;4.9782,-5.0389,-5.2119;2.7384,-8.2578,-5.2485;-.3102,-8.4992,-2.5756;4.6184,-4.0413,-.9995;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41902916</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00585636</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">0.00183245</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">0.00585636</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183245</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15422778</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">0.05647646</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="0.499116"
                                 y3="-5.421681"
                                 z3="-2.942144"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.88996"
                                 y3="-4.406526"
                                 z3="-1.863657"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.205365"
                                 y3="-2.328428"
                                 z3="-4.868633"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.16298"
                                 y3="-7.012389"
                                 z3="-3.754748"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.782955"
                                 y3="-6.84214"
                                 z3="-5.457459"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.613977"
                                 y3="-8.286154"
                                 z3="-4.304866"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.101646"
                                 y3="-4.679948"
                                 z3="-2.609272"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.362329"
                                 y3="-8.168482"
                                 z3="-3.419366"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.946075"
                                 y3="-7.642912"
                                 z3="-1.964177"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.95839"
                                 y3="-5.586687"
                                 z3="-3.96276"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.144479"
                                 y3="-4.137844"
                                 z3="-4.712994"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.210183"
                                 y3="-3.538586"
                                 z3="-2.394937"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.647438"
                                 y3="-4.07522"
                                 z3="-3.3064"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.628269"
                                 y3="-8.333481"
                                 z3="-2.078259"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.536739"
                                 y3="-2.27359"
                                 z3="-4.15086"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.132475"
                                 y3="-5.013967"
                                 z3="-5.14671"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.662614"
                                 y3="-8.264617"
                                 z3="-5.283378"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.22914"
                                 y3="-8.527815"
                                 z3="-2.514824"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.516859"
                                 y3="-4.162939"
                                 z3="-0.989534"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4991,-5.4217,-2.9421;4.89,-4.4065,-1.8637;4.2054,-2.3284,-4.8686;1.163,-7.0124,-3.7547;.783,-6.8421,-5.4575;2.614,-8.2862,-4.3049;1.1016,-4.6799,-2.6093;-.3623,-8.1685,-3.4194;1.9461,-7.6429,-1.9642;2.9584,-5.5867,-3.9628;5.1445,-4.1378,-4.713;2.2102,-3.5386,-2.3949;3.6474,-4.0752,-3.3064;2.6283,-8.3335,-2.0783;3.5367,-2.2736,-4.1509;5.1325,-5.014,-5.1467;2.6626,-8.2646,-5.2834;-.2291,-8.5278,-2.5148;4.5169,-4.1629,-.9895;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.41926652</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01218422</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">0.00337253</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">0.01218422</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337253</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22756985</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">0.06707712</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="0.448896"
                                 y3="-5.406639"
                                 z3="-2.997416"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.861583"
                                 y3="-4.54492"
                                 z3="-1.875087"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.19522"
                                 y3="-2.356315"
                                 z3="-4.877346"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.126118"
                                 y3="-7.003278"
                                 z3="-3.769114"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.724961"
                                 y3="-6.884947"
                                 z3="-5.469758"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.602418"
                                 y3="-8.247263"
                                 z3="-4.29421"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.034372"
                                 y3="-4.664619"
                                 z3="-2.629968"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.33188"
                                 y3="-8.215981"
                                 z3="-3.363828"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.988762"
                                 y3="-7.504182"
                                 z3="-1.963565"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.876554"
                                 y3="-5.495277"
                                 z3="-4.096343"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.236479"
                                 y3="-4.119554"
                                 z3="-4.618877"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.255929"
                                 y3="-3.545877"
                                 z3="-2.336024"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.647039"
                                 y3="-4.093727"
                                 z3="-3.321905"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.71586"
                                 y3="-8.148398"
                                 z3="-2.068494"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.484183"
                                 y3="-2.315743"
                                 z3="-4.19957"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.243323"
                                 y3="-4.960204"
                                 z3="-5.117489"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.641644"
                                 y3="-8.264466"
                                 z3="-5.273361"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.153124"
                                 y3="-8.54151"
                                 z3="-2.453801"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.449711"
                                 y3="-4.390509"
                                 z3="-0.998823"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4489,-5.4066,-2.9974;4.8616,-4.5449,-1.8751;4.1952,-2.3563,-4.8773;1.1261,-7.0033,-3.7691;.725,-6.8849,-5.4698;2.6024,-8.2473,-4.2942;1.0344,-4.6646,-2.63;-.3319,-8.216,-3.3638;1.9888,-7.5042,-1.9636;2.8766,-5.4953,-4.0963;5.2365,-4.1196,-4.6189;2.2559,-3.5459,-2.336;3.647,-4.0937,-3.3219;2.7159,-8.1484,-2.0685;3.4842,-2.3157,-4.1996;5.2433,-4.9602,-5.1175;2.6416,-8.2645,-5.2734;-.1531,-8.5415,-2.4538;4.4497,-4.3905,-.9988;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.41964814</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02996174</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">0.00639845</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">0.02996174</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00639845</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15257456</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">0.07156210</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="0.475369"
                                 y3="-5.410608"
                                 z3="-3.009457"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.945395"
                                 y3="-4.464657"
                                 z3="-1.901348"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.168304"
                                 y3="-2.331864"
                                 z3="-4.849655"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.163158"
                                 y3="-7.028443"
                                 z3="-3.763065"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.85518"
                                 y3="-6.915159"
                                 z3="-5.481833"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.647007"
                                 y3="-8.288126"
                                 z3="-4.23783"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.076916"
                                 y3="-4.677165"
                                 z3="-2.664707"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.3770"
                                 y3="-8.16364"
                                 z3="-3.439116"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.905472"
                                 y3="-7.604056"
                                 z3="-1.94751"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.95046"
                                 y3="-5.580756"
                                 z3="-3.986761"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.110973"
                                 y3="-4.059324"
                                 z3="-4.743496"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.267462"
                                 y3="-3.545239"
                                 z3="-2.303613"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.648424"
                                 y3="-4.09045"
                                 z3="-3.292727"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.585589"
                                 y3="-8.300972"
                                 z3="-2.030839"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.510401"
                                 y3="-2.285014"
                                 z3="-4.120575"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.102089"
                                 y3="-4.91325"
                                 z3="-5.220109"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.728566"
                                 y3="-8.290599"
                                 z3="-5.214151"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.302774"
                                 y3="-8.475361"
                                 z3="-2.510403"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.58706"
                                 y3="-4.278724"
                                 z3="-1.007781"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4754,-5.4106,-3.0095;4.9454,-4.4647,-1.9013;4.1683,-2.3319,-4.8497;1.1632,-7.0284,-3.7631;.8552,-6.9152,-5.4818;2.647,-8.2881,-4.2378;1.0769,-4.6772,-2.6647;-.377,-8.1636,-3.4391;1.9055,-7.6041,-1.9475;2.9505,-5.5808,-3.9868;5.111,-4.0593,-4.7435;2.2675,-3.5452,-2.3036;3.6484,-4.0904,-3.2927;2.5856,-8.301,-2.0308;3.5104,-2.285,-4.1206;5.1021,-4.9132,-5.2201;2.7286,-8.2906,-5.2142;-.3028,-8.4754,-2.5104;4.5871,-4.2787,-1.0078;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.41995647</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00858500</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">0.00272982</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">0.00858500</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272982</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12702378</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">0.04533480</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="0.463866"
                                 y3="-5.399654"
                                 z3="-3.015927"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.903629"
                                 y3="-4.531298"
                                 z3="-1.903505"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.142314"
                                 y3="-2.337689"
                                 z3="-4.861652"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.143434"
                                 y3="-7.023218"
                                 z3="-3.763894"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.79794"
                                 y3="-6.92626"
                                 z3="-5.476159"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.635942"
                                 y3="-8.264216"
                                 z3="-4.250621"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.071251"
                                 y3="-4.673951"
                                 z3="-2.665875"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.367796"
                                 y3="-8.175504"
                                 z3="-3.383719"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.957726"
                                 y3="-7.534886"
                                 z3="-1.960229"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.918695"
                                 y3="-5.549351"
                                 z3="-4.076651"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.198893"
                                 y3="-4.047583"
                                 z3="-4.665921"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.268735"
                                 y3="-3.569062"
                                 z3="-2.312956"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.639422"
                                 y3="-4.106995"
                                 z3="-3.319775"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.660515"
                                 y3="-8.208005"
                                 z3="-2.05374"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.456604"
                                 y3="-2.310788"
                                 z3="-4.157804"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.229113"
                                 y3="-4.890363"
                                 z3="-5.161692"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.694717"
                                 y3="-8.284635"
                                 z3="-5.228275"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.272552"
                                 y3="-8.46541"
                                 z3="-2.449966"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.505602"
                                 y3="-4.404539"
                                 z3="-1.016619"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4639,-5.3997,-3.0159;4.9036,-4.5313,-1.9035;4.1423,-2.3377,-4.8617;1.1434,-7.0232,-3.7639;.7979,-6.9263,-5.4762;2.6359,-8.2642,-4.2506;1.0713,-4.674,-2.6659;-.3678,-8.1755,-3.3837;1.9577,-7.5349,-1.9602;2.9187,-5.5494,-4.0767;5.1989,-4.0476,-4.6659;2.2687,-3.5691,-2.313;3.6394,-4.107,-3.3198;2.6605,-8.208,-2.0537;3.4566,-2.3108,-4.1578;5.2291,-4.8904,-5.1617;2.6947,-8.2846,-5.2283;-.2726,-8.4654,-2.45;4.5056,-4.4045,-1.0166;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42085099</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01022217</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">0.00262474</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">0.01022217</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00262474</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25355644</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">0.08782796</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="0.422156"
                                 y3="-5.392008"
                                 z3="-3.006615"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.80879"
                                 y3="-4.671433"
                                 z3="-1.917093"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.133861"
                                 y3="-2.368986"
                                 z3="-4.902978"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.110987"
                                 y3="-7.015238"
                                 z3="-3.75223"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.700601"
                                 y3="-6.946005"
                                 z3="-5.451628"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.634241"
                                 y3="-8.194185"
                                 z3="-4.281806"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.040407"
                                 y3="-4.682703"
                                 z3="-2.646281"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.334266"
                                 y3="-8.20875"
                                 z3="-3.283299"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.062257"
                                 y3="-7.399245"
                                 z3="-1.992683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.83956"
                                 y3="-5.474099"
                                 z3="-4.236481"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.332126"
                                 y3="-4.03922"
                                 z3="-4.506047"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.280194"
                                 y3="-3.577118"
                                 z3="-2.326431"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.610625"
                                 y3="-4.133247"
                                 z3="-3.372502"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.81367"
                                 y3="-8.012705"
                                 z3="-2.117137"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.396285"
                                 y3="-2.360959"
                                 z3="-4.253197"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.432469"
                                 y3="-4.867648"
                                 z3="-5.017368"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.644537"
                                 y3="-8.240484"
                                 z3="-5.260604"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.216116"
                                 y3="-8.461279"
                                 z3="-2.341606"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.335668"
                                 y3="-4.658095"
                                 z3="-1.058991"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4222,-5.392,-3.0066;4.8088,-4.6714,-1.9171;4.1339,-2.369,-4.903;1.111,-7.0152,-3.7522;.7006,-6.946,-5.4516;2.6342,-8.1942,-4.2818;1.0404,-4.6827,-2.6463;-.3343,-8.2088,-3.2833;2.0623,-7.3992,-1.9927;2.8396,-5.4741,-4.2365;5.3321,-4.0392,-4.506;2.2802,-3.5771,-2.3264;3.6106,-4.1332,-3.3725;2.8137,-8.0127,-2.1171;3.3963,-2.361,-4.2532;5.4325,-4.8676,-5.0174;2.6445,-8.2405,-5.2606;-.2161,-8.4613,-2.3416;4.3357,-4.6581,-1.059;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42195392</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01103959</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">0.00309194</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">0.01103959</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309194</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19445923</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">0.05954389</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="0.403079"
                                 y3="-5.383463"
                                 z3="-3.001414"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.740581"
                                 y3="-4.768842"
                                 z3="-1.94723"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.128409"
                                 y3="-2.365996"
                                 z3="-4.922527"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.102919"
                                 y3="-7.016974"
                                 z3="-3.736737"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.661122"
                                 y3="-6.975303"
                                 z3="-5.430583"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.644357"
                                 y3="-8.161317"
                                 z3="-4.29362"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.043382"
                                 y3="-4.696009"
                                 z3="-2.64848"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.316388"
                                 y3="-8.208988"
                                 z3="-3.209311"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.139128"
                                 y3="-7.305824"
                                 z3="-2.028188"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.807217"
                                 y3="-5.449655"
                                 z3="-4.335682"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.384173"
                                 y3="-4.009264"
                                 z3="-4.411306"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.280185"
                                 y3="-3.605705"
                                 z3="-2.333734"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.57746"
                                 y3="-4.149014"
                                 z3="-3.415383"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.919313"
                                 y3="-7.877583"
                                 z3="-2.17634"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.371118"
                                 y3="-2.372526"
                                 z3="-4.29635"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.547028"
                                 y3="-4.849823"
                                 z3="-4.88711"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.616387"
                                 y3="-8.229194"
                                 z3="-5.270962"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.217895"
                                 y3="-8.425376"
                                 z3="-2.256661"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.216475"
                                 y3="-4.852554"
                                 z3="-1.123362"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4031,-5.3835,-3.0014;4.7406,-4.7688,-1.9472;4.1284,-2.366,-4.9225;1.1029,-7.017,-3.7367;.6611,-6.9753,-5.4306;2.6444,-8.1613,-4.2936;1.0434,-4.696,-2.6485;-.3164,-8.209,-3.2093;2.1391,-7.3058,-2.0282;2.8072,-5.4497,-4.3357;5.3842,-4.0093,-4.4113;2.2802,-3.6057,-2.3337;3.5775,-4.149,-3.4154;2.9193,-7.8776,-2.1763;3.3711,-2.3725,-4.2964;5.547,-4.8498,-4.8871;2.6164,-8.2292,-5.271;-.2179,-8.4254,-2.2567;4.2165,-4.8526,-1.1234;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42244773</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01107473</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">0.00349572</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">0.01107473</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349572</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18759727</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">0.04788586</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="0.357514"
                                 y3="-5.377185"
                                 z3="-3.047333"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.7142"
                                 y3="-4.880093"
                                 z3="-1.995252"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.148609"
                                 y3="-2.33532"
                                 z3="-4.896524"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.097628"
                                 y3="-7.016516"
                                 z3="-3.736681"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.667602"
                                 y3="-7.023318"
                                 z3="-5.434355"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.662587"
                                 y3="-8.147235"
                                 z3="-4.260438"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.989445"
                                 y3="-4.693244"
                                 z3="-2.676345"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.28987"
                                 y3="-8.223603"
                                 z3="-3.170885"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.163024"
                                 y3="-7.197992"
                                 z3="-2.038943"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.769398"
                                 y3="-5.411103"
                                 z3="-4.392015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.382294"
                                 y3="-3.992564"
                                 z3="-4.40081"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.300794"
                                 y3="-3.637618"
                                 z3="-2.299018"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.563867"
                                 y3="-4.151728"
                                 z3="-3.432386"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.975027"
                                 y3="-7.726598"
                                 z3="-2.177024"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.390474"
                                 y3="-2.351438"
                                 z3="-4.272212"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.561583"
                                 y3="-4.844221"
                                 z3="-4.850867"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.631131"
                                 y3="-8.246454"
                                 z3="-5.234828"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.202226"
                                 y3="-8.407024"
                                 z3="-2.209898"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.16497"
                                 y3="-5.040152"
                                 z3="-1.199164"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3575,-5.3772,-3.0473;4.7142,-4.8801,-1.9953;4.1486,-2.3353,-4.8965;1.0976,-7.0165,-3.7367;.6676,-7.0233,-5.4344;2.6626,-8.1472,-4.2604;.9894,-4.6932,-2.6763;-.2899,-8.2236,-3.1709;2.163,-7.198,-2.0389;2.7694,-5.4111,-4.392;5.3823,-3.9926,-4.4008;2.3008,-3.6376,-2.299;3.5639,-4.1517,-3.4324;2.975,-7.7266,-2.177;3.3905,-2.3514,-4.2722;5.5616,-4.8442,-4.8509;2.6311,-8.2465,-5.2348;-.2022,-8.407,-2.2099;4.165,-5.0402,-1.1992;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42315119</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00667896</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">0.00276010</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">0.00667896</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276010</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30025774</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">0.09181560</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="0.339286"
                                 y3="-5.341192"
                                 z3="-3.173923"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.766077"
                                 y3="-5.014559"
                                 z3="-2.110182"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.119188"
                                 y3="-2.214056"
                                 z3="-4.792508"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.106971"
                                 y3="-7.025532"
                                 z3="-3.737369"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.761196"
                                 y3="-7.120087"
                                 z3="-5.452127"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.658089"
                                 y3="-8.238082"
                                 z3="-4.143878"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.983139"
                                 y3="-4.696968"
                                 z3="-2.76077"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.314055"
                                 y3="-8.176908"
                                 z3="-3.151981"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.145531"
                                 y3="-7.060954"
                                 z3="-2.034174"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.822816"
                                 y3="-5.451642"
                                 z3="-4.415715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.299665"
                                 y3="-3.829287"
                                 z3="-4.503898"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.294838"
                                 y3="-3.780609"
                                 z3="-2.265354"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.566396"
                                 y3="-4.15896"
                                 z3="-3.438351"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.989854"
                                 y3="-7.54884"
                                 z3="-2.115381"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.40301"
                                 y3="-2.295068"
                                 z3="-4.127305"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.573383"
                                 y3="-4.710334"
                                 z3="-4.83351"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.638556"
                                 y3="-8.396073"
                                 z3="-5.111028"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.302884"
                                 y3="-8.303848"
                                 z3="-2.177673"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.196993"
                                 y3="-5.340409"
                                 z3="-1.379852"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3393,-5.3412,-3.1739;4.7661,-5.0146,-2.1102;4.1192,-2.2141,-4.7925;1.107,-7.0255,-3.7374;.7612,-7.1201,-5.4521;2.6581,-8.2381,-4.1439;.9831,-4.697,-2.7608;-.3141,-8.1769,-3.152;2.1455,-7.061,-2.0342;2.8228,-5.4516,-4.4157;5.2997,-3.8293,-4.5039;2.2948,-3.7806,-2.2654;3.5664,-4.159,-3.4384;2.9899,-7.5488,-2.1154;3.403,-2.2951,-4.1273;5.5734,-4.7103,-4.8335;2.6386,-8.3961,-5.111;-.3029,-8.3038,-2.1777;4.197,-5.3404,-1.3799;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42238477</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01435600</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">0.00571220</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">0.01435600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00571220</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03696541</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">0.01843730</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="0.326451"
                                 y3="-5.346628"
                                 z3="-3.165301"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.741324"
                                 y3="-5.032532"
                                 z3="-2.111152"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.12985"
                                 y3="-2.227517"
                                 z3="-4.807477"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.101372"
                                 y3="-7.022062"
                                 z3="-3.736438"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.742867"
                                 y3="-7.111762"
                                 z3="-5.44805"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.661052"
                                 y3="-8.216555"
                                 z3="-4.156104"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.965354"
                                 y3="-4.698859"
                                 z3="-2.747876"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.294887"
                                 y3="-8.196712"
                                 z3="-3.139111"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.160394"
                                 y3="-7.040028"
                                 z3="-2.040807"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.792617"
                                 y3="-5.422321"
                                 z3="-4.433436"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.321549"
                                 y3="-3.856903"
                                 z3="-4.470362"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.302152"
                                 y3="-3.756034"
                                 z3="-2.261487"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.560463"
                                 y3="-4.156849"
                                 z3="-3.444232"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.010599"
                                 y3="-7.515658"
                                 z3="-2.131962"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.403128"
                                 y3="-2.301109"
                                 z3="-4.152833"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.59117"
                                 y3="-4.739581"
                                 z3="-4.799176"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.63716"
                                 y3="-8.375157"
                                 z3="-5.123098"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.265918"
                                 y3="-8.326908"
                                 z3="-2.165575"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.161352"
                                 y3="-5.360234"
                                 z3="-1.390502"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3265,-5.3466,-3.1653;4.7413,-5.0325,-2.1112;4.1299,-2.2275,-4.8075;1.1014,-7.0221,-3.7364;.7429,-7.1118,-5.4481;2.6611,-8.2166,-4.1561;.9654,-4.6989,-2.7479;-.2949,-8.1967,-3.1391;2.1604,-7.04,-2.0408;2.7926,-5.4223,-4.4334;5.3215,-3.8569,-4.4704;2.3022,-3.756,-2.2615;3.5605,-4.1568,-3.4442;3.0106,-7.5157,-2.132;3.4031,-2.3011,-4.1528;5.5912,-4.7396,-4.7992;2.6372,-8.3752,-5.1231;-.2659,-8.3269,-2.1656;4.1614,-5.3602,-1.3905;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42327342</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01083166</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">0.00426978</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">0.01083166</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00426978</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12835271</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">0.04931928</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="0.318365"
                                 y3="-5.360033"
                                 z3="-3.111856"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.667342"
                                 y3="-5.039152"
                                 z3="-2.093927"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.157844"
                                 y3="-2.270101"
                                 z3="-4.866562"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.091306"
                                 y3="-7.013394"
                                 z3="-3.728454"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.678106"
                                 y3="-7.068356"
                                 z3="-5.427032"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.65686"
                                 y3="-8.171499"
                                 z3="-4.210461"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.959506"
                                 y3="-4.704579"
                                 z3="-2.703902"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.250094"
                                 y3="-8.23639"
                                 z3="-3.105337"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.216451"
                                 y3="-7.028673"
                                 z3="-2.06488"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.735384"
                                 y3="-5.367244"
                                 z3="-4.466478"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.369077"
                                 y3="-3.92211"
                                 z3="-4.380048"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.296742"
                                 y3="-3.682009"
                                 z3="-2.282029"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.540214"
                                 y3="-4.146207"
                                 z3="-3.463042"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.066379"
                                 y3="-7.495403"
                                 z3="-2.196584"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.401615"
                                 y3="-2.321204"
                                 z3="-4.243561"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.648242"
                                 y3="-4.81525"
                                 z3="-4.670823"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.610301"
                                 y3="-8.319683"
                                 z3="-5.178219"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.172368"
                                 y3="-8.384157"
                                 z3="-2.137062"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.056778"
                                 y3="-5.357965"
                                 z3="-1.39472"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3184,-5.36,-3.1119;4.6673,-5.0392,-2.0939;4.1578,-2.2701,-4.8666;1.0913,-7.0134,-3.7285;.6781,-7.0684,-5.427;2.6569,-8.1715,-4.2105;.9595,-4.7046,-2.7039;-.2501,-8.2364,-3.1053;2.2165,-7.0287,-2.0649;2.7354,-5.3672,-4.4665;5.3691,-3.9221,-4.38;2.2967,-3.682,-2.282;3.5402,-4.1462,-3.463;3.0664,-7.4954,-2.1966;3.4016,-2.3212,-4.2436;5.6482,-4.8152,-4.6708;2.6103,-8.3197,-5.1782;-.1724,-8.3842,-2.1371;4.0568,-5.358,-1.3947;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42448934</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00649206</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">0.00206732</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">0.00649206</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00206732</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04477782</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">0.01590862</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="0.310401"
                                 y3="-5.357444"
                                 z3="-3.12915"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.701216"
                                 y3="-5.043594"
                                 z3="-2.116291"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.134138"
                                 y3="-2.263161"
                                 z3="-4.86541"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.087159"
                                 y3="-7.01388"
                                 z3="-3.730433"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.700165"
                                 y3="-7.074371"
                                 z3="-5.434674"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.656084"
                                 y3="-8.176342"
                                 z3="-4.187063"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.942494"
                                 y3="-4.702453"
                                 z3="-2.705746"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.26303"
                                 y3="-8.235349"
                                 z3="-3.123133"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.1913"
                                 y3="-7.024627"
                                 z3="-2.049546"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.73489"
                                 y3="-5.367009"
                                 z3="-4.458218"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.364484"
                                 y3="-3.905854"
                                 z3="-4.398537"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.321616"
                                 y3="-3.684928"
                                 z3="-2.259991"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.548852"
                                 y3="-4.147648"
                                 z3="-3.460257"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.03952"
                                 y3="-7.497778"
                                 z3="-2.167601"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.385949"
                                 y3="-2.322564"
                                 z3="-4.233481"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.660332"
                                 y3="-4.796762"
                                 z3="-4.679948"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.625337"
                                 y3="-8.326433"
                                 z3="-5.155211"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.194412"
                                 y3="-8.382629"
                                 z3="-2.154117"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.101555"
                                 y3="-5.380582"
                                 z3="-1.416172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3104,-5.3574,-3.1292;4.7012,-5.0436,-2.1163;4.1341,-2.2632,-4.8654;1.0872,-7.0139,-3.7304;.7002,-7.0744,-5.4347;2.6561,-8.1763,-4.1871;.9425,-4.7025,-2.7057;-.263,-8.2353,-3.1231;2.1913,-7.0246,-2.0495;2.7349,-5.367,-4.4582;5.3645,-3.9059,-4.3985;2.3216,-3.6849,-2.26;3.5489,-4.1476,-3.4603;3.0395,-7.4978,-2.1676;3.3859,-2.3226,-4.2335;5.6603,-4.7968,-4.6799;2.6253,-8.3264,-5.1552;-.1944,-8.3826,-2.1541;4.1016,-5.3806,-1.4162;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42454256</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00658573</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">0.00190603</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">0.00658573</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190603</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10130978</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">0.02974672</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="0.333595"
                                 y3="-5.357202"
                                 z3="-3.102229"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.727604"
                                 y3="-4.984231"
                                 z3="-2.108238"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.114768"
                                 y3="-2.266793"
                                 z3="-4.907885"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.081154"
                                 y3="-7.012152"
                                 z3="-3.728617"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.686326"
                                 y3="-7.038598"
                                 z3="-5.430867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.626251"
                                 y3="-8.200875"
                                 z3="-4.20151"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.971234"
                                 y3="-4.699834"
                                 z3="-2.687512"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.28349"
                                 y3="-8.232006"
                                 z3="-3.144875"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.182009"
                                 y3="-7.084945"
                                 z3="-2.035134"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.75987"
                                 y3="-5.38908"
                                 z3="-4.416425"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.353226"
                                 y3="-3.88577"
                                 z3="-4.423805"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.311907"
                                 y3="-3.645464"
                                 z3="-2.278396"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.557137"
                                 y3="-4.129644"
                                 z3="-3.45416"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.004939"
                                 y3="-7.599088"
                                 z3="-2.160449"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.370022"
                                 y3="-2.327705"
                                 z3="-4.271874"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.711355"
                                 y3="-4.7778"
                                 z3="-4.615574"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.598211"
                                 y3="-8.333571"
                                 z3="-5.172193"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.195979"
                                 y3="-8.408949"
                                 z3="-2.182288"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.137913"
                                 y3="-5.329699"
                                 z3="-1.402946"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3336,-5.3572,-3.1022;4.7276,-4.9842,-2.1082;4.1148,-2.2668,-4.9079;1.0812,-7.0122,-3.7286;.6863,-7.0386,-5.4309;2.6263,-8.2009,-4.2015;.9712,-4.6998,-2.6875;-.2835,-8.232,-3.1449;2.182,-7.0849,-2.0351;2.7599,-5.3891,-4.4164;5.3532,-3.8858,-4.4238;2.3119,-3.6455,-2.2784;3.5571,-4.1296,-3.4542;3.0049,-7.5991,-2.1604;3.37,-2.3277,-4.2719;5.7114,-4.7778,-4.6156;2.5982,-8.3336,-5.1722;-.196,-8.4089,-2.1823;4.1379,-5.3297,-1.4029;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42515449</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00546992</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">0.00142580</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">0.00546992</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142580</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28797701</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">0.05957542</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="0.342976"
                                 y3="-5.351705"
                                 z3="-3.06304"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.69817"
                                 y3="-5.007268"
                                 z3="-2.1421"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.090321"
                                 y3="-2.273137"
                                 z3="-4.983976"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.064378"
                                 y3="-7.003067"
                                 z3="-3.713064"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.621537"
                                 y3="-6.997891"
                                 z3="-5.401851"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.586068"
                                 y3="-8.210248"
                                 z3="-4.226441"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.995518"
                                 y3="-4.694411"
                                 z3="-2.666127"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.275369"
                                 y3="-8.23585"
                                 z3="-3.102298"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.234379"
                                 y3="-7.059288"
                                 z3="-2.055276"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.767115"
                                 y3="-5.400491"
                                 z3="-4.435998"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.375146"
                                 y3="-3.851077"
                                 z3="-4.369769"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.292636"
                                 y3="-3.634736"
                                 z3="-2.318468"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.5467"
                                 y3="-4.124887"
                                 z3="-3.483294"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.041948"
                                 y3="-7.587415"
                                 z3="-2.219095"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.335966"
                                 y3="-2.357366"
                                 z3="-4.362644"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.869657"
                                 y3="-4.696515"
                                 z3="-4.327597"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.530454"
                                 y3="-8.343512"
                                 z3="-5.195675"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.153747"
                                 y3="-8.427458"
                                 z3="-2.146298"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.084197"
                                 y3="-5.447086"
                                 z3="-1.511966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.343,-5.3517,-3.063;4.6982,-5.0073,-2.1421;4.0903,-2.2731,-4.984;1.0644,-7.0031,-3.7131;.6215,-6.9979,-5.4019;2.5861,-8.2102,-4.2264;.9955,-4.6944,-2.6661;-.2754,-8.2358,-3.1023;2.2344,-7.0593,-2.0553;2.7671,-5.4005,-4.436;5.3751,-3.8511,-4.3698;2.2926,-3.6347,-2.3185;3.5467,-4.1249,-3.4833;3.0419,-7.5874,-2.2191;3.336,-2.3574,-4.3626;5.8697,-4.6965,-4.3276;2.5305,-8.3435,-5.1957;-.1537,-8.4275,-2.1463;4.0842,-5.4471,-1.512;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42684853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00806203</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">0.00208261</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">0.00806203</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31011321</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">0.06410600</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="0.348758"
                                 y3="-5.347767"
                                 z3="-3.031918"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.673074"
                                 y3="-5.0519"
                                 z3="-2.191187"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.080756"
                                 y3="-2.281134"
                                 z3="-5.059893"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.046804"
                                 y3="-6.998606"
                                 z3="-3.695146"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.573107"
                                 y3="-6.964411"
                                 z3="-5.373139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.545221"
                                 y3="-8.226312"
                                 z3="-4.235812"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.013811"
                                 y3="-4.697033"
                                 z3="-2.640449"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.271636"
                                 y3="-8.240894"
                                 z3="-3.063185"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.277954"
                                 y3="-7.024004"
                                 z3="-2.070921"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.764351"
                                 y3="-5.402134"
                                 z3="-4.457288"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.394923"
                                 y3="-3.829247"
                                 z3="-4.330121"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.293709"
                                 y3="-3.61887"
                                 z3="-2.344816"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.541935"
                                 y3="-4.118674"
                                 z3="-3.514091"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.066656"
                                 y3="-7.571524"
                                 z3="-2.262272"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.317853"
                                 y3="-2.38722"
                                 z3="-4.453033"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.995944"
                                 y3="-4.537811"
                                 z3="-4.017484"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.469143"
                                 y3="-8.362847"
                                 z3="-5.203203"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.12522"
                                 y3="-8.445888"
                                 z3="-2.11329"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.040906"
                                 y3="-5.597132"
                                 z3="-1.667731"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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="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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3488,-5.3478,-3.0319;4.6731,-5.0519,-2.1912;4.0808,-2.2811,-5.0599;1.0468,-6.9986,-3.6951;.5731,-6.9644,-5.3731;2.5452,-8.2263,-4.2358;1.0138,-4.697,-2.6404;-.2716,-8.2409,-3.0632;2.278,-7.024,-2.0709;2.7644,-5.4021,-4.4573;5.3949,-3.8292,-4.3301;2.2937,-3.6189,-2.3448;3.5419,-4.1187,-3.5141;3.0667,-7.5715,-2.2623;3.3179,-2.3872,-4.453;5.9959,-4.5378,-4.0175;2.4691,-8.3628,-5.2032;-.1252,-8.4459,-2.1133;4.0409,-5.5971,-1.6677;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42858397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01303450</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">0.00325093</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">0.01303450</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325093</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31666508</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">0.07021853</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="0.374638"
                                 y3="-5.347405"
                                 z3="-2.974921"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.607163"
                                 y3="-5.102499"
                                 z3="-2.219146"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.116634"
                                 y3="-2.299112"
                                 z3="-5.121102"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.039679"
                                 y3="-6.99706"
                                 z3="-3.670823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.506081"
                                 y3="-6.932767"
                                 z3="-5.328175"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.51483"
                                 y3="-8.227992"
                                 z3="-4.263585"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.056242"
                                 y3="-4.69376"
                                 z3="-2.612114"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.255664"
                                 y3="-8.237013"
                                 z3="-2.997874"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.351418"
                                 y3="-7.000215"
                                 z3="-2.105129"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.757727"
                                 y3="-5.401725"
                                 z3="-4.511167"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.428292"
                                 y3="-3.830335"
                                 z3="-4.253809"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.269904"
                                 y3="-3.618364"
                                 z3="-2.404052"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.529506"
                                 y3="-4.123819"
                                 z3="-3.559165"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.104541"
                                 y3="-7.582784"
                                 z3="-2.335631"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.321066"
                                 y3="-2.431745"
                                 z3="-4.56371"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.056144"
                                 y3="-4.338572"
                                 z3="-3.700819"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.405518"
                                 y3="-8.365401"
                                 z3="-5.227646"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.087162"
                                 y3="-8.445725"
                                 z3="-2.052494"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.951495"
                                 y3="-5.727117"
                                 z3="-1.823616"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3746,-5.3474,-2.9749;4.6072,-5.1025,-2.2191;4.1166,-2.2991,-5.1211;1.0397,-6.9971,-3.6708;.5061,-6.9328,-5.3282;2.5148,-8.228,-4.2636;1.0562,-4.6938,-2.6121;-.2557,-8.237,-2.9979;2.3514,-7.0002,-2.1051;2.7577,-5.4017,-4.5112;5.4283,-3.8303,-4.2538;2.2699,-3.6184,-2.4041;3.5295,-4.1238,-3.5592;3.1045,-7.5828,-2.3356;3.3211,-2.4317,-4.5637;6.0561,-4.3386,-3.7008;2.4055,-8.3654,-5.2276;-.0872,-8.4457,-2.0525;3.9515,-5.7271,-1.8236;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.42985198</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00935542</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">0.00346266</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">0.00935542</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346266</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15164804</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">0.04403345</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="0.400271"
                                 y3="-5.365236"
                                 z3="-2.915398"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.557551"
                                 y3="-5.109152"
                                 z3="-2.216638"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.182058"
                                 y3="-2.322005"
                                 z3="-5.145507"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.037678"
                                 y3="-7.006247"
                                 z3="-3.655323"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.450675"
                                 y3="-6.921015"
                                 z3="-5.292749"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.500955"
                                 y3="-8.216515"
                                 z3="-4.305611"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.083574"
                                 y3="-4.681833"
                                 z3="-2.60963"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.243307"
                                 y3="-8.241715"
                                 z3="-2.95179"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.40035"
                                 y3="-7.038143"
                                 z3="-2.128366"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.746192"
                                 y3="-5.402575"
                                 z3="-4.535451"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.446224"
                                 y3="-3.833098"
                                 z3="-4.214219"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.263386"
                                 y3="-3.574376"
                                 z3="-2.450671"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.521174"
                                 y3="-4.124578"
                                 z3="-3.586612"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.100072"
                                 y3="-7.674574"
                                 z3="-2.386421"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.349945"
                                 y3="-2.465167"
                                 z3="-4.647201"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.063342"
                                 y3="-4.196957"
                                 z3="-3.549171"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.366922"
                                 y3="-8.345509"
                                 z3="-5.267686"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.056049"
                                 y3="-8.449465"
                                 z3="-2.009827"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.877036"
                                 y3="-5.735247"
                                 z3="-1.856706"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4003,-5.3652,-2.9154;4.5576,-5.1092,-2.2166;4.1821,-2.322,-5.1455;1.0377,-7.0062,-3.6553;.4507,-6.921,-5.2927;2.501,-8.2165,-4.3056;1.0836,-4.6818,-2.6096;-.2433,-8.2417,-2.9518;2.4003,-7.0381,-2.1284;2.7462,-5.4026,-4.5355;5.4462,-3.8331,-4.2142;2.2634,-3.5744,-2.4507;3.5212,-4.1246,-3.5866;3.1001,-7.6746,-2.3864;3.3499,-2.4652,-4.6472;6.0633,-4.197,-3.5492;2.3669,-8.3455,-5.2677;-.056,-8.4495,-2.0098;3.877,-5.7352,-1.8567;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43058200</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00849923</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">0.00306772</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">0.00849923</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306772</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13577930</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">0.04604114</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="0.394167"
                                 y3="-5.384992"
                                 z3="-2.894246"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.466533"
                                 y3="-5.17658"
                                 z3="-2.247157"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.283828"
                                 y3="-2.295242"
                                 z3="-5.079908"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.045609"
                                 y3="-7.011602"
                                 z3="-3.648295"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.412489"
                                 y3="-6.962214"
                                 z3="-5.270799"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.526744"
                                 y3="-8.178163"
                                 z3="-4.319597"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.048253"
                                 y3="-4.650954"
                                 z3="-2.637867"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.181086"
                                 y3="-8.267898"
                                 z3="-2.890396"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.445036"
                                 y3="-6.989064"
                                 z3="-2.144094"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.681339"
                                 y3="-5.34552"
                                 z3="-4.592084"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.449287"
                                 y3="-3.873596"
                                 z3="-4.184266"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.255634"
                                 y3="-3.559303"
                                 z3="-2.462429"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.498759"
                                 y3="-4.114386"
                                 z3="-3.614319"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.138121"
                                 y3="-7.630078"
                                 z3="-2.410125"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.403925"
                                 y3="-2.452766"
                                 z3="-4.677897"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.029878"
                                 y3="-4.251559"
                                 z3="-3.496061"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.375536"
                                 y3="-8.32829"
                                 z3="-5.276042"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.032741"
                                 y3="-8.445885"
                                 z3="-1.947598"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.741257"
                                 y3="-5.785316"
                                 z3="-1.931797"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.3942,-5.385,-2.8942;4.4665,-5.1766,-2.2472;4.2838,-2.2952,-5.0799;1.0456,-7.0116,-3.6483;.4125,-6.9622,-5.2708;2.5267,-8.1782,-4.3196;1.0483,-4.651,-2.6379;-.1811,-8.2679,-2.8904;2.445,-6.9891,-2.1441;2.6813,-5.3455,-4.5921;5.4493,-3.8736,-4.1843;2.2556,-3.5593,-2.4624;3.4988,-4.1144,-3.6143;3.1381,-7.6301,-2.4101;3.4039,-2.4528,-4.6779;6.0299,-4.2516,-3.4961;2.3755,-8.3283,-5.276;.0327,-8.4459,-1.9476;3.7413,-5.7853,-1.9318;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43119370</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00957027</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">0.00341130</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">0.00957027</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00341130</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16693391</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">0.05785875</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="0.425401"
                                 y3="-5.40167"
                                 z3="-2.900059"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.538997"
                                 y3="-5.135632"
                                 z3="-2.301258"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.298949"
                                 y3="-2.197267"
                                 z3="-4.9397"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.051727"
                                 y3="-7.02897"
                                 z3="-3.667801"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.468067"
                                 y3="-7.022494"
                                 z3="-5.313994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.541248"
                                 y3="-8.19654"
                                 z3="-4.275141"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.031658"
                                 y3="-4.616471"
                                 z3="-2.671195"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.225483"
                                 y3="-8.245359"
                                 z3="-2.923589"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.368504"
                                 y3="-7.076162"
                                 z3="-2.071352"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.663365"
                                 y3="-5.329615"
                                 z3="-4.583917"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.43481"
                                 y3="-3.783187"
                                 z3="-4.250395"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.280245"
                                 y3="-3.596121"
                                 z3="-2.423766"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.504441"
                                 y3="-4.090814"
                                 z3="-3.626191"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.029223"
                                 y3="-7.765431"
                                 z3="-2.295796"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.382114"
                                 y3="-2.421919"
                                 z3="-4.676024"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.028623"
                                 y3="-4.288181"
                                 z3="-3.662995"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.431172"
                                 y3="-8.360106"
                                 z3="-5.23491"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.033587"
                                 y3="-8.396738"
                                 z3="-1.970707"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.828579"
                                 y3="-5.750731"
                                 z3="-1.936187"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4254,-5.4017,-2.9001;4.539,-5.1356,-2.3013;4.2989,-2.1973,-4.9397;1.0517,-7.029,-3.6678;.4681,-7.0225,-5.314;2.5412,-8.1965,-4.2751;1.0317,-4.6165,-2.6712;-.2255,-8.2454,-2.9236;2.3685,-7.0762,-2.0714;2.6634,-5.3296,-4.5839;5.4348,-3.7832,-4.2504;2.2802,-3.5961,-2.4238;3.5044,-4.0908,-3.6262;3.0292,-7.7654,-2.2958;3.3821,-2.4219,-4.676;6.0286,-4.2882,-3.663;2.4312,-8.3601,-5.2349;-.0336,-8.3967,-1.9707;3.8286,-5.7507,-1.9362;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43147863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01367686</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">0.00461743</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">0.01367686</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00461743</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03724410</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">0.01331938</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="0.418369"
                                 y3="-5.396681"
                                 z3="-2.90275"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.526866"
                                 y3="-5.138407"
                                 z3="-2.297831"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.30022"
                                 y3="-2.209627"
                                 z3="-4.965544"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.049976"
                                 y3="-7.023853"
                                 z3="-3.662346"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.454845"
                                 y3="-7.009975"
                                 z3="-5.303205"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.534871"
                                 y3="-8.197202"
                                 z3="-4.284732"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.045366"
                                 y3="-4.630222"
                                 z3="-2.668947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.217863"
                                 y3="-8.250249"
                                 z3="-2.917536"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.380587"
                                 y3="-7.061185"
                                 z3="-2.080888"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.675684"
                                 y3="-5.342391"
                                 z3="-4.582364"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.436056"
                                 y3="-3.782462"
                                 z3="-4.220116"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.268277"
                                 y3="-3.581358"
                                 z3="-2.435636"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.498177"
                                 y3="-4.092249"
                                 z3="-3.625068"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.060133"
                                 y3="-7.728717"
                                 z3="-2.313181"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.387848"
                                 y3="-2.42335"
                                 z3="-4.677356"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.0190"
                                 y3="-4.295208"
                                 z3="-3.625751"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.407537"
                                 y3="-8.364368"
                                 z3="-5.241849"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.02246"
                                 y3="-8.408267"
                                 z3="-1.966723"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.824559"
                                 y3="-5.767637"
                                 z3="-1.953156"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4184,-5.3967,-2.9028;4.5269,-5.1384,-2.2978;4.3002,-2.2096,-4.9655;1.05,-7.0239,-3.6623;.4548,-7.01,-5.3032;2.5349,-8.1972,-4.2847;1.0454,-4.6302,-2.6689;-.2179,-8.2502,-2.9175;2.3806,-7.0612,-2.0809;2.6757,-5.3424,-4.5824;5.4361,-3.7825,-4.2201;2.2683,-3.5814,-2.4356;3.4982,-4.0922,-3.6251;3.0601,-7.7287,-2.3132;3.3878,-2.4234,-4.6774;6.019,-4.2952,-3.6258;2.4075,-8.3644,-5.2418;-.0225,-8.4083,-1.9667;3.8246,-5.7676,-1.9532;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43232220</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00867719</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">0.00292912</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">0.00867719</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292912</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14208928</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">0.05745087</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="0.435338"
                                 y3="-5.403917"
                                 z3="-2.850639"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.398065"
                                 y3="-5.147169"
                                 z3="-2.275956"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.398487"
                                 y3="-2.231624"
                                 z3="-4.978811"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.059289"
                                 y3="-7.013354"
                                 z3="-3.63897"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.393202"
                                 y3="-6.978948"
                                 z3="-5.249886"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.528962"
                                 y3="-8.170063"
                                 z3="-4.334897"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.081562"
                                 y3="-4.642366"
                                 z3="-2.637148"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.158393"
                                 y3="-8.267917"
                                 z3="-2.857512"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.472535"
                                 y3="-7.056281"
                                 z3="-2.124421"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.677671"
                                 y3="-5.341673"
                                 z3="-4.600135"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.441376"
                                 y3="-3.795828"
                                 z3="-4.129927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.176974"
                                 y3="-3.515333"
                                 z3="-2.542627"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.467665"
                                 y3="-4.07214"
                                 z3="-3.646887"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.142575"
                                 y3="-7.722048"
                                 z3="-2.386649"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.466415"
                                 y3="-2.439764"
                                 z3="-4.754456"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.962695"
                                 y3="-4.325532"
                                 z3="-3.492676"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.346351"
                                 y3="-8.345676"
                                 z3="-5.281742"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.07481"
                                 y3="-8.432905"
                                 z3="-1.916928"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.68247"
                                 y3="-5.80087"
                                 z3="-2.024711"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4353,-5.4039,-2.8506;4.3981,-5.1472,-2.276;4.3985,-2.2316,-4.9788;1.0593,-7.0134,-3.639;.3932,-6.9789,-5.2499;2.529,-8.1701,-4.3349;1.0816,-4.6424,-2.6371;-.1584,-8.2679,-2.8575;2.4725,-7.0563,-2.1244;2.6777,-5.3417,-4.6001;5.4414,-3.7958,-4.1299;2.177,-3.5153,-2.5426;3.4677,-4.0721,-3.6469;3.1426,-7.722,-2.3866;3.4664,-2.4398,-4.7545;5.9627,-4.3255,-3.4927;2.3464,-8.3457,-5.2817;.0748,-8.4329,-1.9169;3.6825,-5.8009,-2.0247;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43321798</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00969310</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">0.00305407</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">0.00969310</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00305407</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06515010</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">0.01882945</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="0.441429"
                                 y3="-5.404066"
                                 z3="-2.840886"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.376781"
                                 y3="-5.145247"
                                 z3="-2.289813"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.414842"
                                 y3="-2.224126"
                                 z3="-4.981284"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.055972"
                                 y3="-7.008726"
                                 z3="-3.633829"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.378443"
                                 y3="-6.970515"
                                 z3="-5.238249"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.520437"
                                 y3="-8.165883"
                                 z3="-4.340077"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.088093"
                                 y3="-4.63733"
                                 z3="-2.636287"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.147404"
                                 y3="-8.275183"
                                 z3="-2.846787"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.486618"
                                 y3="-7.060764"
                                 z3="-2.122312"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.677322"
                                 y3="-5.339732"
                                 z3="-4.596476"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.449671"
                                 y3="-3.765718"
                                 z3="-4.073817"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.166737"
                                 y3="-3.488181"
                                 z3="-2.560075"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.462616"
                                 y3="-4.05829"
                                 z3="-3.655091"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.148475"
                                 y3="-7.735403"
                                 z3="-2.381708"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.478674"
                                 y3="-2.453959"
                                 z3="-4.798058"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.942946"
                                 y3="-4.334771"
                                 z3="-3.447307"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.323861"
                                 y3="-8.351398"
                                 z3="-5.282305"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.102151"
                                 y3="-8.442562"
                                 z3="-1.910757"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.680385"
                                 y3="-5.841553"
                                 z3="-2.089861"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4414,-5.4041,-2.8409;4.3768,-5.1452,-2.2898;4.4148,-2.2241,-4.9813;1.056,-7.0087,-3.6338;.3784,-6.9705,-5.2382;2.5204,-8.1659,-4.3401;1.0881,-4.6373,-2.6363;-.1474,-8.2752,-2.8468;2.4866,-7.0608,-2.1223;2.6773,-5.3397,-4.5965;5.4497,-3.7657,-4.0738;2.1667,-3.4882,-2.5601;3.4626,-4.0583,-3.6551;3.1485,-7.7354,-2.3817;3.4787,-2.454,-4.7981;5.9429,-4.3348,-3.4473;2.3239,-8.3514,-5.2823;.1022,-8.4426,-1.9108;3.6804,-5.8416,-2.0899;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43367234</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00694456</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">0.00300130</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">0.00694456</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00300130</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06222112</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">0.02053409</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="0.454208"
                                 y3="-5.407848"
                                 z3="-2.833734"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.369559"
                                 y3="-5.114934"
                                 z3="-2.278074"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.429076"
                                 y3="-2.222651"
                                 z3="-4.97836"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.05492"
                                 y3="-7.0116"
                                 z3="-3.633949"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.367287"
                                 y3="-6.968608"
                                 z3="-5.232537"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.509474"
                                 y3="-8.166762"
                                 z3="-4.366245"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.090093"
                                 y3="-4.621956"
                                 z3="-2.658028"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.142699"
                                 y3="-8.284209"
                                 z3="-2.843678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.493572"
                                 y3="-7.091264"
                                 z3="-2.118151"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.690611"
                                 y3="-5.3525"
                                 z3="-4.566686"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.454668"
                                 y3="-3.703497"
                                 z3="-4.020208"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.151671"
                                 y3="-3.447562"
                                 z3="-2.57858"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.459818"
                                 y3="-4.042289"
                                 z3="-3.648063"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.15021"
                                 y3="-7.772105"
                                 z3="-2.372393"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.491249"
                                 y3="-2.471746"
                                 z3="-4.833198"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.92402"
                                 y3="-4.375658"
                                 z3="-3.482929"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.289473"
                                 y3="-8.358864"
                                 z3="-5.302222"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.119146"
                                 y3="-8.452864"
                                 z3="-1.911027"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.691695"
                                 y3="-5.836492"
                                 z3="-2.066916"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" 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 a9" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4542,-5.4078,-2.8337;4.3696,-5.1149,-2.2781;4.4291,-2.2227,-4.9784;1.0549,-7.0116,-3.6339;.3673,-6.9686,-5.2325;2.5095,-8.1668,-4.3662;1.0901,-4.622,-2.658;-.1427,-8.2842,-2.8437;2.4936,-7.0913,-2.1182;2.6906,-5.3525,-4.5667;5.4547,-3.7035,-4.0202;2.1517,-3.4476,-2.5786;3.4598,-4.0423,-3.6481;3.1502,-7.7721,-2.3724;3.4912,-2.4717,-4.8332;5.924,-4.3757,-3.4829;2.2895,-8.3589,-5.3022;.1191,-8.4529,-1.911;3.6917,-5.8365,-2.0669;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43402199</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00973436</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">0.00257099</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">0.00973436</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257099</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06719298</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">0.01721047</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="0.470449"
                                 y3="-5.408076"
                                 z3="-2.821183"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.366008"
                                 y3="-5.124216"
                                 z3="-2.284235"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.424414"
                                 y3="-2.232926"
                                 z3="-5.009638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.054278"
                                 y3="-7.014348"
                                 z3="-3.631937"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.353098"
                                 y3="-6.962515"
                                 z3="-5.22408"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.497143"
                                 y3="-8.174961"
                                 z3="-4.378082"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.100099"
                                 y3="-4.614086"
                                 z3="-2.657517"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.145961"
                                 y3="-8.280299"
                                 z3="-2.836795"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.501943"
                                 y3="-7.106889"
                                 z3="-2.122288"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.695201"
                                 y3="-5.357228"
                                 z3="-4.565959"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.461898"
                                 y3="-3.678333"
                                 z3="-3.999136"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.165825"
                                 y3="-3.43788"
                                 z3="-2.579333"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.46542"
                                 y3="-4.042902"
                                 z3="-3.65307"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.140002"
                                 y3="-7.80443"
                                 z3="-2.379157"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.489732"
                                 y3="-2.490135"
                                 z3="-4.860811"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.932692"
                                 y3="-4.309074"
                                 z3="-3.415736"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.270873"
                                 y3="-8.361059"
                                 z3="-5.313726"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.119863"
                                 y3="-8.453583"
                                 z3="-1.905976"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.685074"
                                 y3="-5.850467"
                                 z3="-2.086318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4704,-5.4081,-2.8212;4.366,-5.1242,-2.2842;4.4244,-2.2329,-5.0096;1.0543,-7.0143,-3.6319;.3531,-6.9625,-5.2241;2.4971,-8.175,-4.3781;1.1001,-4.6141,-2.6575;-.146,-8.2803,-2.8368;2.5019,-7.1069,-2.1223;2.6952,-5.3572,-4.566;5.4619,-3.6783,-3.9991;2.1658,-3.4379,-2.5793;3.4654,-4.0429,-3.6531;3.14,-7.8044,-2.3792;3.4897,-2.4901,-4.8608;5.9327,-4.3091,-3.4157;2.2709,-8.3611,-5.3137;.1199,-8.4536,-1.906;3.6851,-5.8505,-2.0863;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43448156</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00988785</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">0.00238888</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">0.00988785</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238888</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08166783</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">0.02475784</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="0.499739"
                                 y3="-5.402747"
                                 z3="-2.803345"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.352577"
                                 y3="-5.150464"
                                 z3="-2.290969"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.420091"
                                 y3="-2.251943"
                                 z3="-5.058135"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.059549"
                                 y3="-7.01682"
                                 z3="-3.632149"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.331811"
                                 y3="-6.95902"
                                 z3="-5.211929"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.48845"
                                 y3="-8.183246"
                                 z3="-4.393218"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.1108"
                                 y3="-4.592444"
                                 z3="-2.654575"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.144859"
                                 y3="-8.260094"
                                 z3="-2.814809"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.52802"
                                 y3="-7.116803"
                                 z3="-2.144301"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.703907"
                                 y3="-5.363704"
                                 z3="-4.571986"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.466407"
                                 y3="-3.625238"
                                 z3="-3.935315"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.158443"
                                 y3="-3.452457"
                                 z3="-2.59279"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.466923"
                                 y3="-4.046897"
                                 z3="-3.655886"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.143621"
                                 y3="-7.833406"
                                 z3="-2.404751"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.491036"
                                 y3="-2.517573"
                                 z3="-4.894195"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.924718"
                                 y3="-4.246961"
                                 z3="-3.334068"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.253547"
                                 y3="-8.358113"
                                 z3="-5.32864"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.118297"
                                 y3="-8.431232"
                                 z3="-1.882714"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.674971"
                                 y3="-5.894248"
                                 z3="-2.121202"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4997,-5.4027,-2.8033;4.3526,-5.1505,-2.291;4.4201,-2.2519,-5.0581;1.0595,-7.0168,-3.6321;.3318,-6.959,-5.2119;2.4884,-8.1832,-4.3932;1.1108,-4.5924,-2.6546;-.1449,-8.2601,-2.8148;2.528,-7.1168,-2.1443;2.7039,-5.3637,-4.572;5.4664,-3.6252,-3.9353;2.1584,-3.4525,-2.5928;3.4669,-4.0469,-3.6559;3.1436,-7.8334,-2.4048;3.491,-2.5176,-4.8942;5.9247,-4.247,-3.3341;2.2535,-8.3581,-5.3286;.1183,-8.4312,-1.8827;3.675,-5.8942,-2.1212;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43488049</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00801391</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">0.00247160</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">0.00801391</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00247160</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10392336</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">0.03538976</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="0.527339"
                                 y3="-5.415248"
                                 z3="-2.760049"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.311249"
                                 y3="-5.15558"
                                 z3="-2.280067"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.454338"
                                 y3="-2.305214"
                                 z3="-5.144696"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.06374"
                                 y3="-7.021901"
                                 z3="-3.627257"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.29454"
                                 y3="-6.939007"
                                 z3="-5.185676"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.471295"
                                 y3="-8.183156"
                                 z3="-4.430851"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.111182"
                                 y3="-4.584895"
                                 z3="-2.624554"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.126012"
                                 y3="-8.26198"
                                 z3="-2.790756"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.569962"
                                 y3="-7.136954"
                                 z3="-2.175363"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.697215"
                                 y3="-5.359809"
                                 z3="-4.563019"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.468289"
                                 y3="-3.577683"
                                 z3="-3.841624"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.144485"
                                 y3="-3.409163"
                                 z3="-2.634813"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.463522"
                                 y3="-4.036895"
                                 z3="-3.658204"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.174586"
                                 y3="-7.855811"
                                 z3="-2.45471"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.527235"
                                 y3="-2.560108"
                                 z3="-4.958573"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.897646"
                                 y3="-4.209976"
                                 z3="-3.230145"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.216762"
                                 y3="-8.337433"
                                 z3="-5.364667"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.14778"
                                 y3="-8.442264"
                                 z3="-1.863503"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.632897"
                                 y3="-5.910331"
                                 z3="-2.136452"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5273,-5.4152,-2.76;4.3112,-5.1556,-2.2801;4.4543,-2.3052,-5.1447;1.0637,-7.0219,-3.6273;.2945,-6.939,-5.1857;2.4713,-8.1832,-4.4309;1.1112,-4.5849,-2.6246;-.126,-8.262,-2.7908;2.57,-7.137,-2.1754;2.6972,-5.3598,-4.563;5.4683,-3.5777,-3.8416;2.1445,-3.4092,-2.6348;3.4635,-4.0369,-3.6582;3.1746,-7.8558,-2.4547;3.5272,-2.5601,-4.9586;5.8976,-4.21,-3.2301;2.2168,-8.3374,-5.3647;.1478,-8.4423,-1.8635;3.6329,-5.9103,-2.1365;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43502569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01210673</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">0.00344268</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">0.01210673</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00344268</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23839713</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">0.07135263</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="0.507717"
                                 y3="-5.452735"
                                 z3="-2.745103"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.361471"
                                 y3="-5.088683"
                                 z3="-2.251515"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.401725"
                                 y3="-2.427904"
                                 z3="-5.269778"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.071047"
                                 y3="-7.030099"
                                 z3="-3.648066"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.317471"
                                 y3="-6.9100"
                                 z3="-5.211268"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.496808"
                                 y3="-8.155557"
                                 z3="-4.467906"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.071563"
                                 y3="-4.613648"
                                 z3="-2.589484"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.112599"
                                 y3="-8.301995"
                                 z3="-2.854358"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.568705"
                                 y3="-7.166708"
                                 z3="-2.18631"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.695696"
                                 y3="-5.323754"
                                 z3="-4.509967"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.447365"
                                 y3="-3.701049"
                                 z3="-3.88156"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.245184"
                                 y3="-3.170766"
                                 z3="-2.52859"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.423432"
                                 y3="-3.990008"
                                 z3="-3.585609"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.183113"
                                 y3="-7.872667"
                                 z3="-2.476933"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.480616"
                                 y3="-2.624929"
                                 z3="-5.002686"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.847036"
                                 y3="-4.344167"
                                 z3="-3.261408"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.252659"
                                 y3="-8.286709"
                                 z3="-5.408144"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.150491"
                                 y3="-8.50452"
                                 z3="-1.928666"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.638548"
                                 y3="-5.737508"
                                 z3="-1.917627"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5077,-5.4527,-2.7451;4.3615,-5.0887,-2.2515;4.4017,-2.4279,-5.2698;1.071,-7.0301,-3.6481;.3175,-6.91,-5.2113;2.4968,-8.1556,-4.4679;1.0716,-4.6136,-2.5895;-.1126,-8.302,-2.8544;2.5687,-7.1667,-2.1863;2.6957,-5.3238,-4.51;5.4474,-3.701,-3.8816;2.2452,-3.1708,-2.5286;3.4234,-3.99,-3.5856;3.1831,-7.8727,-2.4769;3.4806,-2.6249,-5.0027;5.847,-4.3442,-3.2614;2.2527,-8.2867,-5.4081;.1505,-8.5045,-1.9287;3.6385,-5.7375,-1.9176;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.42737097</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03603175</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">0.01277918</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">0.03603175</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01277918</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27527462</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">0.08231102</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="0.510325"
                                 y3="-5.404798"
                                 z3="-2.776076"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.359745"
                                 y3="-5.227022"
                                 z3="-2.342851"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.440865"
                                 y3="-2.301839"
                                 z3="-5.118903"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.073353"
                                 y3="-7.01582"
                                 z3="-3.629856"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.326747"
                                 y3="-6.944353"
                                 z3="-5.202174"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.482043"
                                 y3="-8.186594"
                                 z3="-4.41102"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.070923"
                                 y3="-4.574576"
                                 z3="-2.642821"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.13269"
                                 y3="-8.248551"
                                 z3="-2.807127"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.536214"
                                 y3="-7.111214"
                                 z3="-2.144893"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.710304"
                                 y3="-5.373593"
                                 z3="-4.57612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.445907"
                                 y3="-3.54194"
                                 z3="-3.866353"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.161202"
                                 y3="-3.446041"
                                 z3="-2.590811"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.45815"
                                 y3="-4.055197"
                                 z3="-3.646249"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.15669"
                                 y3="-7.825335"
                                 z3="-2.397606"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.515746"
                                 y3="-2.554956"
                                 z3="-4.922327"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.90516"
                                 y3="-4.18006"
                                 z3="-3.283639"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.238522"
                                 y3="-8.346585"
                                 z3="-5.347237"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.120337"
                                 y3="-8.423859"
                                 z3="-1.873554"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.668506"
                                 y3="-5.941077"
                                 z3="-2.145359"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5103,-5.4048,-2.7761;4.3597,-5.227,-2.3429;4.4409,-2.3018,-5.1189;1.0734,-7.0158,-3.6299;.3267,-6.9444,-5.2022;2.482,-8.1866,-4.411;1.0709,-4.5746,-2.6428;-.1327,-8.2486,-2.8071;2.5362,-7.1112,-2.1449;2.7103,-5.3736,-4.5761;5.4459,-3.5419,-3.8664;2.1612,-3.446,-2.5908;3.4581,-4.0552,-3.6462;3.1567,-7.8253,-2.3976;3.5157,-2.555,-4.9223;5.9052,-4.1801,-3.2836;2.2385,-8.3466,-5.3472;.1203,-8.4239,-1.8736;3.6685,-5.9411,-2.1454;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43437310</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02180030</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">0.00636917</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">0.02180030</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00636917</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11204135</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">0.04458906</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="0.538978"
                                 y3="-5.425336"
                                 z3="-2.743652"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.354211"
                                 y3="-5.119202"
                                 z3="-2.262718"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.414948"
                                 y3="-2.329168"
                                 z3="-5.230945"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.052301"
                                 y3="-7.027311"
                                 z3="-3.628736"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.300485"
                                 y3="-6.90225"
                                 z3="-5.192333"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.445612"
                                 y3="-8.208492"
                                 z3="-4.421961"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.144176"
                                 y3="-4.614617"
                                 z3="-2.580844"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.171773"
                                 y3="-8.253785"
                                 z3="-2.823373"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.544373"
                                 y3="-7.189615"
                                 z3="-2.165745"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.695499"
                                 y3="-5.363901"
                                 z3="-4.530409"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.482566"
                                 y3="-3.501178"
                                 z3="-3.808039"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.175076"
                                 y3="-3.418953"
                                 z3="-2.635106"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.495312"
                                 y3="-4.03442"
                                 z3="-3.661345"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.146565"
                                 y3="-7.908243"
                                 z3="-2.452877"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.500048"
                                 y3="-2.597941"
                                 z3="-5.007367"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.93047"
                                 y3="-4.111419"
                                 z3="-3.186567"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.207906"
                                 y3="-8.342226"
                                 z3="-5.363025"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.089172"
                                 y3="-8.456002"
                                 z3="-1.896847"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.702125"
                                 y3="-5.89935"
                                 z3="-2.133089"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.539,-5.4253,-2.7437;4.3542,-5.1192,-2.2627;4.4149,-2.3292,-5.2309;1.0523,-7.0273,-3.6287;.3005,-6.9023,-5.1923;2.4456,-8.2085,-4.422;1.1442,-4.6146,-2.5808;-.1718,-8.2538,-2.8234;2.5444,-7.1896,-2.1657;2.6955,-5.3639,-4.5304;5.4826,-3.5012,-3.808;2.1751,-3.419,-2.6351;3.4953,-4.0344,-3.6613;3.1466,-7.9082,-2.4529;3.5,-2.5979,-5.0074;5.9305,-4.1114,-3.1866;2.2079,-8.3422,-5.363;.0892,-8.456,-1.8968;3.7021,-5.8994,-2.1331;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43454245</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01849501</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">0.00512791</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">0.01849501</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00512791</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06133052</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">0.02015948</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="0.526196"
                                 y3="-5.429676"
                                 z3="-2.74293"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.314539"
                                 y3="-5.149782"
                                 z3="-2.270347"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.453305"
                                 y3="-2.349374"
                                 z3="-5.218402"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.058825"
                                 y3="-7.026663"
                                 z3="-3.626212"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.295003"
                                 y3="-6.916773"
                                 z3="-5.186242"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.456008"
                                 y3="-8.196544"
                                 z3="-4.431419"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.124609"
                                 y3="-4.614871"
                                 z3="-2.591843"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.144469"
                                 y3="-8.265251"
                                 z3="-2.806514"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.562812"
                                 y3="-7.159953"
                                 z3="-2.178286"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.686737"
                                 y3="-5.360079"
                                 z3="-4.536294"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.466117"
                                 y3="-3.526787"
                                 z3="-3.813065"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.185906"
                                 y3="-3.37185"
                                 z3="-2.616091"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.474057"
                                 y3="-4.03002"
                                 z3="-3.655739"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.172833"
                                 y3="-7.870505"
                                 z3="-2.467214"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.529919"
                                 y3="-2.590783"
                                 z3="-4.998991"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.909444"
                                 y3="-4.144129"
                                 z3="-3.19589"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.210366"
                                 y3="-8.335497"
                                 z3="-5.37015"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.125049"
                                 y3="-8.461347"
                                 z3="-1.881416"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.640794"
                                 y3="-5.903523"
                                 z3="-2.137934"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5262,-5.4297,-2.7429;4.3145,-5.1498,-2.2703;4.4533,-2.3494,-5.2184;1.0588,-7.0267,-3.6262;.295,-6.9168,-5.1862;2.456,-8.1965,-4.4314;1.1246,-4.6149,-2.5918;-.1445,-8.2653,-2.8065;2.5628,-7.16,-2.1783;2.6867,-5.3601,-4.5363;5.4661,-3.5268,-3.8131;2.1859,-3.3718,-2.6161;3.4741,-4.03,-3.6557;3.1728,-7.8705,-2.4672;3.5299,-2.5908,-4.999;5.9094,-4.1441,-3.1959;2.2104,-8.3355,-5.3701;.125,-8.4613,-1.8814;3.6408,-5.9035,-2.1379;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43538110</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01029995</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">0.00287428</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">0.01029995</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287428</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03119832</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">0.01137690</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="0.525572"
                                 y3="-5.417841"
                                 z3="-2.754171"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.341787"
                                 y3="-5.168912"
                                 z3="-2.290772"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.430868"
                                 y3="-2.348738"
                                 z3="-5.220392"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.063584"
                                 y3="-7.021457"
                                 z3="-3.628811"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.302931"
                                 y3="-6.918537"
                                 z3="-5.19148"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.453786"
                                 y3="-8.199734"
                                 z3="-4.432281"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.111562"
                                 y3="-4.599241"
                                 z3="-2.60793"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.144426"
                                 y3="-8.253516"
                                 z3="-2.805872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.558054"
                                 y3="-7.147415"
                                 z3="-2.173792"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.692707"
                                 y3="-5.367882"
                                 z3="-4.543565"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.459231"
                                 y3="-3.519185"
                                 z3="-3.794623"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.18869"
                                 y3="-3.39611"
                                 z3="-2.601161"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.472882"
                                 y3="-4.039449"
                                 z3="-3.65254"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.168822"
                                 y3="-7.859478"
                                 z3="-2.45631"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.511373"
                                 y3="-2.596863"
                                 z3="-4.993473"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.908102"
                                 y3="-4.139935"
                                 z3="-3.185177"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.207216"
                                 y3="-8.34225"
                                 z3="-5.370409"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.123317"
                                 y3="-8.446148"
                                 z3="-1.879603"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.671992"
                                 y3="-5.920717"
                                 z3="-2.142615"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5256,-5.4178,-2.7542;4.3418,-5.1689,-2.2908;4.4309,-2.3487,-5.2204;1.0636,-7.0215,-3.6288;.3029,-6.9185,-5.1915;2.4538,-8.1997,-4.4323;1.1116,-4.5992,-2.6079;-.1444,-8.2535,-2.8059;2.5581,-7.1474,-2.1738;2.6927,-5.3679,-4.5436;5.4592,-3.5192,-3.7946;2.1887,-3.3961,-2.6012;3.4729,-4.0394,-3.6525;3.1688,-7.8595,-2.4563;3.5114,-2.5969,-4.9935;5.9081,-4.1399,-3.1852;2.2072,-8.3422,-5.3704;.1233,-8.4461,-1.8796;3.672,-5.9207,-2.1426;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43567980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01108142</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">0.00265977</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">0.01108142</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265977</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02794876</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">0.01034238</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="0.524334"
                                 y3="-5.415779"
                                 z3="-2.756668"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.369736"
                                 y3="-5.176857"
                                 z3="-2.306428"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.409696"
                                 y3="-2.345492"
                                 z3="-5.224616"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.064303"
                                 y3="-7.020155"
                                 z3="-3.63086"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.316751"
                                 y3="-6.912579"
                                 z3="-5.19959"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.454003"
                                 y3="-8.204394"
                                 z3="-4.424362"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.107024"
                                 y3="-4.597699"
                                 z3="-2.607376"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.156443"
                                 y3="-8.247654"
                                 z3="-2.819796"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.544196"
                                 y3="-7.156736"
                                 z3="-2.162566"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.699415"
                                 y3="-5.372953"
                                 z3="-4.538512"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.458483"
                                 y3="-3.502931"
                                 z3="-3.797892"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.20077"
                                 y3="-3.400927"
                                 z3="-2.587244"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.477434"
                                 y3="-4.041952"
                                 z3="-3.647793"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.156055"
                                 y3="-7.870025"
                                 z3="-2.439886"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.494045"
                                 y3="-2.602476"
                                 z3="-4.992166"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.916247"
                                 y3="-4.127926"
                                 z3="-3.199192"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.214215"
                                 y3="-8.345628"
                                 z3="-5.364282"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.103012"
                                 y3="-8.443075"
                                 z3="-1.891737"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.694776"
                                 y3="-5.91817"
                                 z3="-2.134012"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5243,-5.4158,-2.7567;4.3697,-5.1769,-2.3064;4.4097,-2.3455,-5.2246;1.0643,-7.0202,-3.6309;.3168,-6.9126,-5.1996;2.454,-8.2044,-4.4244;1.107,-4.5977,-2.6074;-.1564,-8.2477,-2.8198;2.5442,-7.1567,-2.1626;2.6994,-5.373,-4.5385;5.4585,-3.5029,-3.7979;2.2008,-3.4009,-2.5872;3.4774,-4.042,-3.6478;3.1561,-7.87,-2.4399;3.494,-2.6025,-4.9922;5.9162,-4.1279,-3.1992;2.2142,-8.3456,-5.3643;.103,-8.4431,-1.8917;3.6948,-5.9182,-2.134;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43579185</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01137477</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">0.00267433</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">0.01137477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267433</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01821730</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">0.00600747</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="0.525435"
                                 y3="-5.415285"
                                 z3="-2.754737"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.380197"
                                 y3="-5.186601"
                                 z3="-2.315908"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.403931"
                                 y3="-2.354001"
                                 z3="-5.236091"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.065778"
                                 y3="-7.017077"
                                 z3="-3.631873"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.31939"
                                 y3="-6.904284"
                                 z3="-5.20094"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.449259"
                                 y3="-8.208429"
                                 z3="-4.424401"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.107401"
                                 y3="-4.597638"
                                 z3="-2.604149"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.160188"
                                 y3="-8.244106"
                                 z3="-2.825665"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.540412"
                                 y3="-7.161171"
                                 z3="-2.159326"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.699564"
                                 y3="-5.376595"
                                 z3="-4.531494"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.453541"
                                 y3="-3.487543"
                                 z3="-3.788669"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.207383"
                                 y3="-3.402393"
                                 z3="-2.580413"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.480311"
                                 y3="-4.042927"
                                 z3="-3.645091"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.152672"
                                 y3="-7.8736"
                                 z3="-2.437931"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.48992"
                                 y3="-2.614199"
                                 z3="-5.000713"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.921847"
                                 y3="-4.109708"
                                 z3="-3.19498"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.211704"
                                 y3="-8.348429"
                                 z3="-5.365046"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.101708"
                                 y3="-8.443836"
                                 z3="-1.899212"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.697787"
                                 y3="-5.915587"
                                 z3="-2.12834"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5254,-5.4153,-2.7547;4.3802,-5.1866,-2.3159;4.4039,-2.354,-5.2361;1.0658,-7.0171,-3.6319;.3194,-6.9043,-5.2009;2.4493,-8.2084,-4.4244;1.1074,-4.5976,-2.6041;-.1602,-8.2441,-2.8257;2.5404,-7.1612,-2.1593;2.6996,-5.3766,-4.5315;5.4535,-3.4875,-3.7887;2.2074,-3.4024,-2.5804;3.4803,-4.0429,-3.6451;3.1527,-7.8736,-2.4379;3.4899,-2.6142,-5.0007;5.9218,-4.1097,-3.195;2.2117,-8.3484,-5.365;.1017,-8.4438,-1.8992;3.6978,-5.9156,-2.1283;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43591411</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01045096</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">0.00241929</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">0.01045096</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00241929</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02256267</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">0.00706146</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="0.524602"
                                 y3="-5.416396"
                                 z3="-2.750036"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.393752"
                                 y3="-5.195859"
                                 z3="-2.325157"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.399534"
                                 y3="-2.364857"
                                 z3="-5.250517"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.066629"
                                 y3="-7.014688"
                                 z3="-3.633565"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.322047"
                                 y3="-6.89708"
                                 z3="-5.203517"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.447407"
                                 y3="-8.210975"
                                 z3="-4.422252"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.107837"
                                 y3="-4.600939"
                                 z3="-2.593875"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.16681"
                                 y3="-8.239056"
                                 z3="-2.832437"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.535629"
                                 y3="-7.166072"
                                 z3="-2.158383"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.69429"
                                 y3="-5.379969"
                                 z3="-4.522716"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.446467"
                                 y3="-3.47076"
                                 z3="-3.779616"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.214522"
                                 y3="-3.40509"
                                 z3="-2.575264"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.483052"
                                 y3="-4.04501"
                                 z3="-3.643143"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.147528"
                                 y3="-7.877939"
                                 z3="-2.439627"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.487354"
                                 y3="-2.626996"
                                 z3="-5.010491"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.928287"
                                 y3="-4.087146"
                                 z3="-3.190729"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.216048"
                                 y3="-8.347746"
                                 z3="-5.364796"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.093929"
                                 y3="-8.442026"
                                 z3="-1.906369"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.705946"
                                 y3="-5.914804"
                                 z3="-2.122489"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5246,-5.4164,-2.75;4.3938,-5.1959,-2.3252;4.3995,-2.3649,-5.2505;1.0666,-7.0147,-3.6336;.322,-6.8971,-5.2035;2.4474,-8.211,-4.4223;1.1078,-4.6009,-2.5939;-.1668,-8.2391,-2.8324;2.5356,-7.1661,-2.1584;2.6943,-5.38,-4.5227;5.4465,-3.4708,-3.7796;2.2145,-3.4051,-2.5753;3.4831,-4.045,-3.6431;3.1475,-7.8779,-2.4396;3.4874,-2.627,-5.0105;5.9283,-4.0871,-3.1907;2.216,-8.3477,-5.3648;.0939,-8.442,-1.9064;3.7059,-5.9148,-2.1225;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43599793</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01050173</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">0.00236737</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">0.01050173</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236737</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03121701</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">0.00964749</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="0.519385"
                                 y3="-5.409342"
                                 z3="-2.754796"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.411042"
                                 y3="-5.20994"
                                 z3="-2.344943"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.394738"
                                 y3="-2.364063"
                                 z3="-5.243163"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.069293"
                                 y3="-7.009136"
                                 z3="-3.632387"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.333314"
                                 y3="-6.894799"
                                 z3="-5.206671"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.444815"
                                 y3="-8.215778"
                                 z3="-4.415311"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.108042"
                                 y3="-4.598659"
                                 z3="-2.604048"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.170694"
                                 y3="-8.229644"
                                 z3="-2.831908"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.530632"
                                 y3="-7.163345"
                                 z3="-2.154176"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.691432"
                                 y3="-5.389786"
                                 z3="-4.516848"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.435178"
                                 y3="-3.454091"
                                 z3="-3.767598"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.213935"
                                 y3="-3.412184"
                                 z3="-2.572084"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.482188"
                                 y3="-4.049249"
                                 z3="-3.641204"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.144019"
                                 y3="-7.875255"
                                 z3="-2.432171"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.482809"
                                 y3="-2.630397"
                                 z3="-5.006573"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.92326"
                                 y3="-4.07076"
                                 z3="-3.184462"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.216658"
                                 y3="-8.355802"
                                 z3="-5.358102"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.086895"
                                 y3="-8.43164"
                                 z3="-1.904826"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.731111"
                                 y3="-5.939538"
                                 z3="-2.153706"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5194,-5.4093,-2.7548;4.411,-5.2099,-2.3449;4.3947,-2.3641,-5.2432;1.0693,-7.0091,-3.6324;.3333,-6.8948,-5.2067;2.4448,-8.2158,-4.4153;1.108,-4.5987,-2.604;-.1707,-8.2296,-2.8319;2.5306,-7.1633,-2.1542;2.6914,-5.3898,-4.5168;5.4352,-3.4541,-3.7676;2.2139,-3.4122,-2.5721;3.4822,-4.0492,-3.6412;3.144,-7.8753,-2.4322;3.4828,-2.6304,-5.0066;5.9233,-4.0708,-3.1845;2.2167,-8.3558,-5.3581;.0869,-8.4316,-1.9048;3.7311,-5.9395,-2.1537;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43617334</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00942631</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">0.00229233</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">0.00942631</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00229233</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01596564</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">0.00693349</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="0.515821"
                                 y3="-5.404643"
                                 z3="-2.753653"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.411756"
                                 y3="-5.224171"
                                 z3="-2.352447"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.387582"
                                 y3="-2.380028"
                                 z3="-5.250769"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.073857"
                                 y3="-7.000975"
                                 z3="-3.63213"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.339039"
                                 y3="-6.88717"
                                 z3="-5.207457"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.446607"
                                 y3="-8.213015"
                                 z3="-4.41461"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.120239"
                                 y3="-4.604662"
                                 z3="-2.608193"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.168826"
                                 y3="-8.223301"
                                 z3="-2.83314"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.529365"
                                 y3="-7.156951"
                                 z3="-2.154268"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.680373"
                                 y3="-5.395352"
                                 z3="-4.512108"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.426348"
                                 y3="-3.44637"
                                 z3="-3.754415"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.224002"
                                 y3="-3.417389"
                                 z3="-2.561668"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.482596"
                                 y3="-4.054269"
                                 z3="-3.642004"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.145043"
                                 y3="-7.867347"
                                 z3="-2.430922"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.474353"
                                 y3="-2.640954"
                                 z3="-5.011989"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.922673"
                                 y3="-4.059004"
                                 z3="-3.17409"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.221573"
                                 y3="-8.353761"
                                 z3="-5.3581"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.088275"
                                 y3="-8.425754"
                                 z3="-1.906292"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.727374"
                                 y3="-5.948294"
                                 z3="-2.166721"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5158,-5.4046,-2.7537;4.4118,-5.2242,-2.3524;4.3876,-2.38,-5.2508;1.0739,-7.001,-3.6321;.339,-6.8872,-5.2075;2.4466,-8.213,-4.4146;1.1202,-4.6047,-2.6082;-.1688,-8.2233,-2.8331;2.5294,-7.157,-2.1543;2.6804,-5.3954,-4.5121;5.4263,-3.4464,-3.7544;2.224,-3.4174,-2.5617;3.4826,-4.0543,-3.642;3.145,-7.8673,-2.4309;3.4744,-2.641,-5.012;5.9227,-4.059,-3.1741;2.2216,-8.3538,-5.3581;.0883,-8.4258,-1.9063;3.7274,-5.9483,-2.1667;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43634590</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644624</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">0.00182322</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">0.00644624</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182322</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01598737</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">0.00645082</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="0.509817"
                                 y3="-5.404751"
                                 z3="-2.747349"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.416274"
                                 y3="-5.226287"
                                 z3="-2.354699"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.389295"
                                 y3="-2.395769"
                                 z3="-5.262136"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.074857"
                                 y3="-6.99599"
                                 z3="-3.633575"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.339026"
                                 y3="-6.881923"
                                 z3="-5.208663"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.446869"
                                 y3="-8.209944"
                                 z3="-4.417394"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.114105"
                                 y3="-4.60504"
                                 z3="-2.599643"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.168801"
                                 y3="-8.221284"
                                 z3="-2.837415"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.528163"
                                 y3="-7.162277"
                                 z3="-2.153472"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.674152"
                                 y3="-5.401763"
                                 z3="-4.496907"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.420876"
                                 y3="-3.434022"
                                 z3="-3.747538"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.23092"
                                 y3="-3.407563"
                                 z3="-2.558967"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.483068"
                                 y3="-4.0546"
                                 z3="-3.639196"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.141531"
                                 y3="-7.874121"
                                 z3="-2.431428"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.475737"
                                 y3="-2.656652"
                                 z3="-5.024507"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.923243"
                                 y3="-4.043017"
                                 z3="-3.168584"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.22398"
                                 y3="-8.347619"
                                 z3="-5.361819"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.089826"
                                 y3="-8.426259"
                                 z3="-1.91159"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.735111"
                                 y3="-5.954527"
                                 z3="-2.170097"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5098,-5.4048,-2.7473;4.4163,-5.2263,-2.3547;4.3893,-2.3958,-5.2621;1.0749,-6.996,-3.6336;.339,-6.8819,-5.2087;2.4469,-8.2099,-4.4174;1.1141,-4.605,-2.5996;-.1688,-8.2213,-2.8374;2.5282,-7.1623,-2.1535;2.6742,-5.4018,-4.4969;5.4209,-3.434,-3.7475;2.2309,-3.4076,-2.559;3.4831,-4.0546,-3.6392;3.1415,-7.8741,-2.4314;3.4757,-2.6567,-5.0245;5.9232,-4.043,-3.1686;2.224,-8.3476,-5.3618;.0898,-8.4263,-1.9116;3.7351,-5.9545,-2.1701;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43649756</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00521991</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">0.00163911</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">0.00521991</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00163911</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02211474</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">0.00791253</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="0.50268"
                                 y3="-5.404372"
                                 z3="-2.740575"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.420089"
                                 y3="-5.222844"
                                 z3="-2.353105"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.387818"
                                 y3="-2.417884"
                                 z3="-5.280243"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.077965"
                                 y3="-6.990253"
                                 z3="-3.63823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.340684"
                                 y3="-6.878126"
                                 z3="-5.213036"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.450293"
                                 y3="-8.205498"
                                 z3="-4.423981"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.104525"
                                 y3="-4.606151"
                                 z3="-2.584585"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.166373"
                                 y3="-8.217589"
                                 z3="-2.84417"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.526885"
                                 y3="-7.170545"
                                 z3="-2.152574"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.662278"
                                 y3="-5.406603"
                                 z3="-4.478605"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.41876"
                                 y3="-3.42704"
                                 z3="-3.744332"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.24308"
                                 y3="-3.397295"
                                 z3="-2.549965"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.48225"
                                 y3="-4.054365"
                                 z3="-3.636306"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.138371"
                                 y3="-7.883777"
                                 z3="-2.431072"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.473676"
                                 y3="-2.673801"
                                 z3="-5.039318"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.923298"
                                 y3="-4.033248"
                                 z3="-3.164329"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.22914"
                                 y3="-8.337207"
                                 z3="-5.369599"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.092118"
                                 y3="-8.424787"
                                 z3="-1.918737"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.740513"
                                 y3="-5.952022"
                                 z3="-2.162217"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5027,-5.4044,-2.7406;4.4201,-5.2228,-2.3531;4.3878,-2.4179,-5.2802;1.078,-6.9903,-3.6382;.3407,-6.8781,-5.213;2.4503,-8.2055,-4.424;1.1045,-4.6062,-2.5846;-.1664,-8.2176,-2.8442;2.5269,-7.1705,-2.1526;2.6623,-5.4066,-4.4786;5.4188,-3.427,-3.7443;2.2431,-3.3973,-2.55;3.4823,-4.0544,-3.6363;3.1384,-7.8838,-2.4311;3.4737,-2.6738,-5.0393;5.9233,-4.0332,-3.1643;2.2291,-8.3372,-5.3696;.0921,-8.4248,-1.9187;3.7405,-5.952,-2.1622;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43666357</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00545452</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">0.00151143</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">0.00545452</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151143</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01552374</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">0.00636882</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="0.501528"
                                 y3="-5.401844"
                                 z3="-2.736539"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.412857"
                                 y3="-5.2249"
                                 z3="-2.351259"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.391139"
                                 y3="-2.433408"
                                 z3="-5.287427"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.083484"
                                 y3="-6.983509"
                                 z3="-3.642163"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.337585"
                                 y3="-6.876172"
                                 z3="-5.21293"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.451376"
                                 y3="-8.202547"
                                 z3="-4.433366"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.100229"
                                 y3="-4.603297"
                                 z3="-2.580835"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.157277"
                                 y3="-8.21169"
                                 z3="-2.841807"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.531925"
                                 y3="-7.175828"
                                 z3="-2.154053"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.654383"
                                 y3="-5.412982"
                                 z3="-4.465941"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.415678"
                                 y3="-3.420552"
                                 z3="-3.736139"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.245637"
                                 y3="-3.387934"
                                 z3="-2.549678"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.479532"
                                 y3="-4.054788"
                                 z3="-3.634562"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.13977"
                                 y3="-7.892037"
                                 z3="-2.432427"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.475501"
                                 y3="-2.688408"
                                 z3="-5.050789"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.918176"
                                 y3="-4.026338"
                                 z3="-3.153834"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.226418"
                                 y3="-8.331086"
                                 z3="-5.378527"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.105445"
                                 y3="-8.418735"
                                 z3="-1.917622"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.734663"
                                 y3="-5.957357"
                                 z3="-2.165079"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5015,-5.4018,-2.7365;4.4129,-5.2249,-2.3513;4.3911,-2.4334,-5.2874;1.0835,-6.9835,-3.6422;.3376,-6.8762,-5.2129;2.4514,-8.2025,-4.4334;1.1002,-4.6033,-2.5808;-.1573,-8.2117,-2.8418;2.5319,-7.1758,-2.1541;2.6544,-5.413,-4.4659;5.4157,-3.4206,-3.7361;2.2456,-3.3879,-2.5497;3.4795,-4.0548,-3.6346;3.1398,-7.892,-2.4324;3.4755,-2.6884,-5.0508;5.9182,-4.0263,-3.1538;2.2264,-8.3311,-5.3785;.1054,-8.4187,-1.9176;3.7347,-5.9574,-2.1651;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43683303</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00510814</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">0.00130840</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">0.00510814</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130840</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02294282</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">0.00799395</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="0.501255"
                                 y3="-5.397019"
                                 z3="-2.737707"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.401911"
                                 y3="-5.230644"
                                 z3="-2.350164"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.393145"
                                 y3="-2.448389"
                                 z3="-5.293027"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.091087"
                                 y3="-6.975343"
                                 z3="-3.649492"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.330093"
                                 y3="-6.878959"
                                 z3="-5.213056"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.453216"
                                 y3="-8.199599"
                                 z3="-4.444971"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.094497"
                                 y3="-4.597984"
                                 z3="-2.581591"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.140773"
                                 y3="-8.202676"
                                 z3="-2.833282"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.541156"
                                 y3="-7.175799"
                                 z3="-2.159227"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.64285"
                                 y3="-5.417506"
                                 z3="-4.459668"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.413811"
                                 y3="-3.420351"
                                 z3="-3.723111"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.247457"
                                 y3="-3.380833"
                                 z3="-2.549254"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.474575"
                                 y3="-4.057601"
                                 z3="-3.633257"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.145877"
                                 y3="-7.895056"
                                 z3="-2.436122"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.476321"
                                 y3="-2.700752"
                                 z3="-5.057736"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.908551"
                                 y3="-4.028219"
                                 z3="-3.136337"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.22207"
                                 y3="-8.326523"
                                 z3="-5.388845"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.128387"
                                 y3="-8.405792"
                                 z3="-1.910277"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.722564"
                                 y3="-5.964366"
                                 z3="-2.167855"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5013,-5.397,-2.7377;4.4019,-5.2306,-2.3502;4.3931,-2.4484,-5.293;1.0911,-6.9753,-3.6495;.3301,-6.879,-5.2131;2.4532,-8.1996,-4.445;1.0945,-4.598,-2.5816;-.1408,-8.2027,-2.8333;2.5412,-7.1758,-2.1592;2.6429,-5.4175,-4.4597;5.4138,-3.4204,-3.7231;2.2475,-3.3808,-2.5493;3.4746,-4.0576,-3.6333;3.1459,-7.8951,-2.4361;3.4763,-2.7008,-5.0577;5.9086,-4.0282,-3.1363;2.2221,-8.3265,-5.3888;.1284,-8.4058,-1.9103;3.7226,-5.9644,-2.1679;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43701404</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00540995</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">0.00120938</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">0.00540995</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120938</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02203313</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">0.00764070</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="0.502038"
                                 y3="-5.395005"
                                 z3="-2.735167"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.392829"
                                 y3="-5.234217"
                                 z3="-2.350764"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.400713"
                                 y3="-2.459556"
                                 z3="-5.298376"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.096814"
                                 y3="-6.968397"
                                 z3="-3.654327"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.31932"
                                 y3="-6.880189"
                                 z3="-5.210262"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.452585"
                                 y3="-8.196136"
                                 z3="-4.456081"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.090502"
                                 y3="-4.593045"
                                 z3="-2.580527"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.126594"
                                 y3="-8.197404"
                                 z3="-2.825368"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.548317"
                                 y3="-7.17888"
                                 z3="-2.161378"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.633172"
                                 y3="-5.420642"
                                 z3="-4.454349"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.410103"
                                 y3="-3.416288"
                                 z3="-3.707789"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.245252"
                                 y3="-3.372514"
                                 z3="-2.555762"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.471495"
                                 y3="-4.058382"
                                 z3="-3.633171"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.148501"
                                 y3="-7.901922"
                                 z3="-2.437899"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.483134"
                                 y3="-2.712803"
                                 z3="-5.067162"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.900195"
                                 y3="-4.024604"
                                 z3="-3.117497"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.21609"
                                 y3="-8.323404"
                                 z3="-5.398628"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.150421"
                                 y3="-8.397806"
                                 z3="-1.904221"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.713163"
                                 y3="-5.972213"
                                 z3="-2.17625"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH4MoO5.H3MoO5/c2*2-1(3,4,5)6/h2-5H;2-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOO1OO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.502,-5.395,-2.7352;4.3928,-5.2342,-2.3508;4.4007,-2.4596,-5.2984;1.0968,-6.9684,-3.6543;.3193,-6.8802,-5.2103;2.4526,-8.1961,-4.4561;1.0905,-4.593,-2.5805;-.1266,-8.1974,-2.8254;2.5483,-7.1789,-2.1614;2.6332,-5.4206,-4.4543;5.4101,-3.4163,-3.7078;2.2453,-3.3725,-2.5558;3.4715,-4.0584,-3.6332;3.1485,-7.9019,-2.4379;3.4831,-2.7128,-5.0672;5.9002,-4.0246,-3.1175;2.2161,-8.3234,-5.3986;.1504,-8.3978,-1.9042;3.7132,-5.9722,-2.1763;/R:/0/N:4,1,6,8,9,5;13,2,11,15,10,12/E:(2,3,4,5);(2,3,4)(5,6)/CRV:6.1;5.1,6.1</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">-4.43715672</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00502019</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">0.00118580</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">0.00502019</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118580</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02226977</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">0.00792646</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="0.503362"
                                 y3="-5.392511"
                                 z3="-2.733631"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.384687"
                                 y3="-5.239498"
                                 z3="-2.353512"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.408098"
                                 y3="-2.469284"
                                 z3="-5.305444"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.101279"
                                 y3="-6.96166"
                                 z3="-3.65969"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.306285"
                                 y3="-6.882534"
                                 z3="-5.207289"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.450756"
                                 y3="-8.192755"
                                 z3="-4.466013"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.087566"
                                 y3="-4.588065"
                                 z3="-2.57951"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.112777"
                                 y3="-8.192216"
                                 z3="-2.81632"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.555262"
                                 y3="-7.18149"
                                 z3="-2.164274"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.624185"
                                 y3="-5.422782"
                                 z3="-4.452005"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.405872"
                                 y3="-3.409982"
                                 z3="-3.689271"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.243117"
                                 y3="-3.366097"
                                 z3="-2.563057"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.469465"
                                 y3="-4.059549"
                                 z3="-3.633563"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.150719"
                                 y3="-7.908791"
                                 z3="-2.439562"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.49071"
                                 y3="-2.723886"
                                 z3="-5.075338"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.891782"
                                 y3="-4.018733"
                                 z3="-3.095932"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.21025"
                                 y3="-8.321857"
                                 z3="-5.40728"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.17269"
                                 y3="-8.389062"
                                 z3="-1.897121"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.704743"
                                 y3="-5.982656"
                                 z3="-2.186167"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5034,-5.3925,-2.7336;4.3847,-5.2395,-2.3535;4.4081,-2.4693,-5.3054;1.1013,-6.9617,-3.6597;.3063,-6.8825,-5.2073;2.4508,-8.1928,-4.466;1.0876,-4.5881,-2.5795;-.1128,-8.1922,-2.8163;2.5553,-7.1815,-2.1643;2.6242,-5.4228,-4.452;5.4059,-3.41,-3.6893;2.2431,-3.3661,-2.5631;3.4695,-4.0595,-3.6336;3.1507,-7.9088,-2.4396;3.4907,-2.7239,-5.0753;5.8918,-4.0187,-3.0959;2.2102,-8.3219,-5.4073;.1727,-8.3891,-1.8971;3.7047,-5.9827,-2.1862;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.43728470</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00485194</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">0.00124975</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">0.00485194</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124975</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01914032</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">0.00699690</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="0.502975"
                                 y3="-5.390826"
                                 z3="-2.730727"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.378482"
                                 y3="-5.244242"
                                 z3="-2.35633"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.414932"
                                 y3="-2.481499"
                                 z3="-5.313991"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.104839"
                                 y3="-6.955344"
                                 z3="-3.664375"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.29524"
                                 y3="-6.883702"
                                 z3="-5.204599"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.450284"
                                 y3="-8.18799"
                                 z3="-4.474903"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.083668"
                                 y3="-4.584745"
                                 z3="-2.577228"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.10102"
                                 y3="-8.188639"
                                 z3="-2.810394"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.559409"
                                 y3="-7.184599"
                                 z3="-2.165787"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.614877"
                                 y3="-5.424057"
                                 z3="-4.44752"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.401504"
                                 y3="-3.40304"
                                 z3="-3.673615"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.24356"
                                 y3="-3.358408"
                                 z3="-2.567183"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.467862"
                                 y3="-4.059924"
                                 z3="-3.633238"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.150621"
                                 y3="-7.915778"
                                 z3="-2.439673"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.49735"
                                 y3="-2.735872"
                                 z3="-5.08455"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.885504"
                                 y3="-4.011705"
                                 z3="-3.078621"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.207107"
                                 y3="-8.318582"
                                 z3="-5.415271"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.191831"
                                 y3="-8.382886"
                                 z3="-1.893064"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.699027"
                                 y3="-5.991573"
                                 z3="-2.193911"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.503,-5.3908,-2.7307;4.3785,-5.2442,-2.3563;4.4149,-2.4815,-5.314;1.1048,-6.9553,-3.6644;.2952,-6.8837,-5.2046;2.4503,-8.188,-4.4749;1.0837,-4.5847,-2.5772;-.101,-8.1886,-2.8104;2.5594,-7.1846,-2.1658;2.6149,-5.4241,-4.4475;5.4015,-3.403,-3.6736;2.2436,-3.3584,-2.5672;3.4679,-4.0599,-3.6332;3.1506,-7.9158,-2.4397;3.4973,-2.7359,-5.0846;5.8855,-4.0117,-3.0786;2.2071,-8.3186,-5.4153;.1918,-8.3829,-1.8931;3.699,-5.9916,-2.1939;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.43739314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00457369</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">0.00127085</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">0.00457369</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127085</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01839938</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">0.00665430</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="0.502081"
                                 y3="-5.38929"
                                 z3="-2.727829"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.372736"
                                 y3="-5.249056"
                                 z3="-2.359946"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.421809"
                                 y3="-2.493208"
                                 z3="-5.321962"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.107752"
                                 y3="-6.949562"
                                 z3="-3.668744"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.284429"
                                 y3="-6.885571"
                                 z3="-5.201855"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.450158"
                                 y3="-8.183004"
                                 z3="-4.483091"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.079562"
                                 y3="-4.58184"
                                 z3="-2.575686"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.090028"
                                 y3="-8.185903"
                                 z3="-2.805101"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.562432"
                                 y3="-7.18804"
                                 z3="-2.16667"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.605886"
                                 y3="-5.424168"
                                 z3="-4.443086"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.397611"
                                 y3="-3.395677"
                                 z3="-3.658945"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.245125"
                                 y3="-3.350127"
                                 z3="-2.570147"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.466591"
                                 y3="-4.059513"
                                 z3="-3.6328"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.149317"
                                 y3="-7.923348"
                                 z3="-2.438502"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.503861"
                                 y3="-2.747098"
                                 z3="-5.093557"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.880038"
                                 y3="-4.004659"
                                 z3="-3.062962"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.20456"
                                 y3="-8.315414"
                                 z3="-5.422568"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.21023"
                                 y3="-8.377776"
                                 z3="-1.889756"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.693901"
                                 y3="-6.000154"
                                 z3="-2.201772"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5021,-5.3893,-2.7278;4.3727,-5.2491,-2.3599;4.4218,-2.4932,-5.322;1.1078,-6.9496,-3.6687;.2844,-6.8856,-5.2019;2.4502,-8.183,-4.4831;1.0796,-4.5818,-2.5757;-.09,-8.1859,-2.8051;2.5624,-7.188,-2.1667;2.6059,-5.4242,-4.4431;5.3976,-3.3957,-3.6589;2.2451,-3.3501,-2.5701;3.4666,-4.0595,-3.6328;3.1493,-7.9233,-2.4385;3.5039,-2.7471,-5.0936;5.88,-4.0047,-3.063;2.2046,-8.3154,-5.4226;.2102,-8.3778,-1.8898;3.6939,-6.0002,-2.2018;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.43749701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00430610</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">0.00128545</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">0.00430610</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128545</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01921795</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">0.00698822</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="0.501253"
                                 y3="-5.3879"
                                 z3="-2.724538"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.36701"
                                 y3="-5.253402"
                                 z3="-2.363454"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.430435"
                                 y3="-2.505354"
                                 z3="-5.329801"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.109872"
                                 y3="-6.944273"
                                 z3="-3.672702"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.271921"
                                 y3="-6.887823"
                                 z3="-5.197982"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.449009"
                                 y3="-8.17807"
                                 z3="-4.491959"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.076278"
                                 y3="-4.579323"
                                 z3="-2.574846"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.079258"
                                 y3="-8.183871"
                                 z3="-2.799132"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.565581"
                                 y3="-7.191668"
                                 z3="-2.168254"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.597601"
                                 y3="-5.424008"
                                 z3="-4.439471"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.393386"
                                 y3="-3.38687"
                                 z3="-3.642965"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.246076"
                                 y3="-3.34226"
                                 z3="-2.574349"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465699"
                                 y3="-4.058925"
                                 z3="-3.632832"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.148101"
                                 y3="-7.93104"
                                 z3="-2.438181"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.511838"
                                 y3="-2.758473"
                                 z3="-5.103245"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.874593"
                                 y3="-3.995656"
                                 z3="-3.04577"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.200087"
                                 y3="-8.312635"
                                 z3="-5.430257"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.229448"
                                 y3="-8.373617"
                                 z3="-1.886224"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.689119"
                                 y3="-6.008241"
                                 z3="-2.209016"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5013,-5.3879,-2.7245;4.367,-5.2534,-2.3635;4.4304,-2.5054,-5.3298;1.1099,-6.9443,-3.6727;.2719,-6.8878,-5.198;2.449,-8.1781,-4.492;1.0763,-4.5793,-2.5748;-.0793,-8.1839,-2.7991;2.5656,-7.1917,-2.1683;2.5976,-5.424,-4.4395;5.3934,-3.3869,-3.643;2.2461,-3.3423,-2.5743;3.4657,-4.0589,-3.6328;3.1481,-7.931,-2.4382;3.5118,-2.7585,-5.1032;5.8746,-3.9957,-3.0458;2.2001,-8.3126,-5.4303;.2294,-8.3736,-1.8862;3.6891,-6.0082,-2.209;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.43758941</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405433</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">0.00131117</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">0.00405433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131117</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01930383</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">0.00711699</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="0.500453"
                                 y3="-5.386612"
                                 z3="-2.721018"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.361406"
                                 y3="-5.257789"
                                 z3="-2.367453"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.440094"
                                 y3="-2.517555"
                                 z3="-5.337079"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.111431"
                                 y3="-6.939451"
                                 z3="-3.676206"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.258919"
                                 y3="-6.890378"
                                 z3="-5.19345"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.44736"
                                 y3="-8.173201"
                                 z3="-4.500799"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.073511"
                                 y3="-4.577098"
                                 z3="-2.574392"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.068944"
                                 y3="-8.182247"
                                 z3="-2.792846"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.568642"
                                 y3="-7.19537"
                                 z3="-2.170104"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.589747"
                                 y3="-5.423496"
                                 z3="-4.436487"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.388973"
                                 y3="-3.377161"
                                 z3="-3.626441"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.246816"
                                 y3="-3.334811"
                                 z3="-2.579073"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465052"
                                 y3="-4.05815"
                                 z3="-3.63324"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.146913"
                                 y3="-7.93864"
                                 z3="-2.438184"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.520576"
                                 y3="-2.769749"
                                 z3="-5.113252"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.869164"
                                 y3="-3.985466"
                                 z3="-3.027914"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.194769"
                                 y3="-8.310025"
                                 z3="-5.43779"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.248752"
                                 y3="-8.370042"
                                 z3="-1.882667"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.684416"
                                 y3="-6.016166"
                                 z3="-2.216582"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5005,-5.3866,-2.721;4.3614,-5.2578,-2.3675;4.4401,-2.5176,-5.3371;1.1114,-6.9395,-3.6762;.2589,-6.8904,-5.1935;2.4474,-8.1732,-4.5008;1.0735,-4.5771,-2.5744;-.0689,-8.1822,-2.7928;2.5686,-7.1954,-2.1701;2.5897,-5.4235,-4.4365;5.389,-3.3772,-3.6264;2.2468,-3.3348,-2.5791;3.4651,-4.0582,-3.6332;3.1469,-7.9386,-2.4382;3.5206,-2.7697,-5.1133;5.8692,-3.9855,-3.0279;2.1948,-8.31,-5.4378;.2488,-8.37,-1.8827;3.6844,-6.0162,-2.2166;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-4.43767531</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382050</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">0.00134406</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">0.00382050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134406</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02241301</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">0.00727595</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="0.49828"
                                 y3="-5.385306"
                                 z3="-2.718307"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.354383"
                                 y3="-5.262701"
                                 z3="-2.371651"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.450701"
                                 y3="-2.529786"
                                 z3="-5.342777"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.112598"
                                 y3="-6.934593"
                                 z3="-3.679898"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.244903"
                                 y3="-6.894786"
                                 z3="-5.188523"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.446625"
                                 y3="-8.166931"
                                 z3="-4.509831"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.068995"
                                 y3="-4.574416"
                                 z3="-2.575307"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.056844"
                                 y3="-8.181479"
                                 z3="-2.785524"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.571916"
                                 y3="-7.197414"
                                 z3="-2.172359"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.580648"
                                 y3="-5.421668"
                                 z3="-4.434452"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.385529"
                                 y3="-3.370135"
                                 z3="-3.61045"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.248088"
                                 y3="-3.326423"
                                 z3="-2.583203"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.464041"
                                 y3="-4.057233"
                                 z3="-3.633657"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.146422"
                                 y3="-7.944245"
                                 z3="-2.438314"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.5298"
                                 y3="-2.780125"
                                 z3="-5.1225"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.863642"
                                 y3="-3.97868"
                                 z3="-3.01052"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.189788"
                                 y3="-8.306915"
                                 z3="-5.445196"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.271165"
                                 y3="-8.366774"
                                 z3="-1.878551"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.677369"
                                 y3="-6.023798"
                                 z3="-2.223959"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4983,-5.3853,-2.7183;4.3544,-5.2627,-2.3717;4.4507,-2.5298,-5.3428;1.1126,-6.9346,-3.6799;.2449,-6.8948,-5.1885;2.4466,-8.1669,-4.5098;1.069,-4.5744,-2.5753;-.0568,-8.1815,-2.7855;2.5719,-7.1974,-2.1724;2.5806,-5.4217,-4.4345;5.3855,-3.3701,-3.6105;2.2481,-3.3264,-2.5832;3.464,-4.0572,-3.6337;3.1464,-7.9442,-2.4383;3.5298,-2.7801,-5.1225;5.8636,-3.9787,-3.0105;2.1898,-8.3069,-5.4452;.2712,-8.3668,-1.8786;3.6774,-6.0238,-2.224;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43776210</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00343367</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">0.00130683</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">0.00343367</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130683</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01746550</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">0.00684273</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="0.498802"
                                 y3="-5.384422"
                                 z3="-2.714769"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.350501"
                                 y3="-5.266987"
                                 z3="-2.377373"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.460701"
                                 y3="-2.538916"
                                 z3="-5.347019"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.113625"
                                 y3="-6.931638"
                                 z3="-3.681832"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.23309"
                                 y3="-6.899179"
                                 z3="-5.18302"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.444304"
                                 y3="-8.16329"
                                 z3="-4.517814"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.068022"
                                 y3="-4.572201"
                                 z3="-2.576548"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.04992"
                                 y3="-8.179195"
                                 z3="-2.77889"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.574819"
                                 y3="-7.202846"
                                 z3="-2.174239"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.574909"
                                 y3="-5.42065"
                                 z3="-4.433313"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.380925"
                                 y3="-3.357129"
                                 z3="-3.593086"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.248405"
                                 y3="-3.320738"
                                 z3="-2.588597"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.464251"
                                 y3="-4.056126"
                                 z3="-3.634815"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.145038"
                                 y3="-7.953293"
                                 z3="-2.439019"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.538684"
                                 y3="-2.790263"
                                 z3="-5.132631"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.858931"
                                 y3="-3.965668"
                                 z3="-2.993054"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.18243"
                                 y3="-8.306052"
                                 z3="-5.451389"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.286236"
                                 y3="-8.363151"
                                 z3="-1.874651"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.674298"
                                 y3="-6.031663"
                                 z3="-2.23292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4988,-5.3844,-2.7148;4.3505,-5.267,-2.3774;4.4607,-2.5389,-5.347;1.1136,-6.9316,-3.6818;.2331,-6.8992,-5.183;2.4443,-8.1633,-4.5178;1.068,-4.5722,-2.5765;-.0499,-8.1792,-2.7789;2.5748,-7.2028,-2.1742;2.5749,-5.4207,-4.4333;5.3809,-3.3571,-3.5931;2.2484,-3.3207,-2.5886;3.4643,-4.0561,-3.6348;3.145,-7.9533,-2.439;3.5387,-2.7903,-5.1326;5.8589,-3.9657,-2.9931;2.1824,-8.3061,-5.4514;.2862,-8.3632,-1.8747;3.6743,-6.0317,-2.2329;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43783395</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347134</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">0.00135943</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">0.00347134</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01874582</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">0.00715997</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="0.496387"
                                 y3="-5.383375"
                                 z3="-2.712093"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.346175"
                                 y3="-5.272016"
                                 z3="-2.382214"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.471503"
                                 y3="-2.551983"
                                 z3="-5.351824"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.114618"
                                 y3="-6.927735"
                                 z3="-3.684479"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.219242"
                                 y3="-6.904626"
                                 z3="-5.176854"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.443276"
                                 y3="-8.157408"
                                 z3="-4.527102"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.064421"
                                 y3="-4.570294"
                                 z3="-2.578121"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.040641"
                                 y3="-8.17739"
                                 z3="-2.771541"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.578239"
                                 y3="-7.205092"
                                 z3="-2.177683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.566514"
                                 y3="-5.419387"
                                 z3="-4.431889"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.376205"
                                 y3="-3.347725"
                                 z3="-3.576097"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.249534"
                                 y3="-3.315457"
                                 z3="-2.592998"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.46416"
                                 y3="-4.056246"
                                 z3="-3.635756"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.145558"
                                 y3="-7.957901"
                                 z3="-2.441769"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.547827"
                                 y3="-2.801658"
                                 z3="-5.142484"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.854207"
                                 y3="-3.954658"
                                 z3="-2.974562"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.175826"
                                 y3="-8.302682"
                                 z3="-5.458686"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.304982"
                                 y3="-8.359269"
                                 z3="-1.870492"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.670018"
                                 y3="-6.038506"
                                 z3="-2.238333"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4964,-5.3834,-2.7121;4.3462,-5.272,-2.3822;4.4715,-2.552,-5.3518;1.1146,-6.9277,-3.6845;.2192,-6.9046,-5.1769;2.4433,-8.1574,-4.5271;1.0644,-4.5703,-2.5781;-.0406,-8.1774,-2.7715;2.5782,-7.2051,-2.1777;2.5665,-5.4194,-4.4319;5.3762,-3.3477,-3.5761;2.2495,-3.3155,-2.593;3.4642,-4.0562,-3.6358;3.1456,-7.9579,-2.4418;3.5478,-2.8017,-5.1425;5.8542,-3.9547,-2.9746;2.1758,-8.3027,-5.4587;.305,-8.3593,-1.8705;3.67,-6.0385,-2.2383;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43790393</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357434</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">0.00133054</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">0.00357434</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133054</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02108774</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">0.00784248</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="0.498191"
                                 y3="-5.382712"
                                 z3="-2.708635"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.340473"
                                 y3="-5.275885"
                                 z3="-2.387121"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.484635"
                                 y3="-2.559605"
                                 z3="-5.353181"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.114828"
                                 y3="-6.926292"
                                 z3="-3.684906"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.205787"
                                 y3="-6.910168"
                                 z3="-5.168972"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.439244"
                                 y3="-8.154513"
                                 z3="-4.536252"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.063727"
                                 y3="-4.566891"
                                 z3="-2.581699"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.033688"
                                 y3="-8.17616"
                                 z3="-2.762083"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.583274"
                                 y3="-7.210875"
                                 z3="-2.181913"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.562523"
                                 y3="-5.418286"
                                 z3="-4.432243"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.371374"
                                 y3="-3.333919"
                                 z3="-3.556911"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.248152"
                                 y3="-3.310077"
                                 z3="-2.601645"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465108"
                                 y3="-4.055428"
                                 z3="-3.638101"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.146546"
                                 y3="-7.96631"
                                 z3="-2.446931"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.55962"
                                 y3="-2.812584"
                                 z3="-5.153823"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.848522"
                                 y3="-3.939626"
                                 z3="-2.953475"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.163611"
                                 y3="-8.302132"
                                 z3="-5.465087"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.321369"
                                 y3="-8.356688"
                                 z3="-1.86445"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.664752"
                                 y3="-6.045259"
                                 z3="-2.247549"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4982,-5.3827,-2.7086;4.3405,-5.2759,-2.3871;4.4846,-2.5596,-5.3532;1.1148,-6.9263,-3.6849;.2058,-6.9102,-5.169;2.4392,-8.1545,-4.5363;1.0637,-4.5669,-2.5817;-.0337,-8.1762,-2.7621;2.5833,-7.2109,-2.1819;2.5625,-5.4183,-4.4322;5.3714,-3.3339,-3.5569;2.2482,-3.3101,-2.6016;3.4651,-4.0554,-3.6381;3.1465,-7.9663,-2.4469;3.5596,-2.8126,-5.1538;5.8485,-3.9396,-2.9535;2.1636,-8.3021,-5.4651;.3214,-8.3567,-1.8644;3.6648,-6.0453,-2.2475;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43796316</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360316</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">0.00130513</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">0.00360316</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130513</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01919845</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">0.00693480</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="0.495878"
                                 y3="-5.381611"
                                 z3="-2.706439"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.338144"
                                 y3="-5.279943"
                                 z3="-2.392975"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.495972"
                                 y3="-2.571154"
                                 z3="-5.356083"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.115691"
                                 y3="-6.923787"
                                 z3="-3.686639"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.193889"
                                 y3="-6.917608"
                                 z3="-5.162903"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.438013"
                                 y3="-8.149834"
                                 z3="-4.545379"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.061371"
                                 y3="-4.566043"
                                 z3="-2.582679"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.026236"
                                 y3="-8.174068"
                                 z3="-2.754312"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.585146"
                                 y3="-7.214929"
                                 z3="-2.185354"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.55333"
                                 y3="-5.41637"
                                 z3="-4.431609"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.366622"
                                 y3="-3.323492"
                                 z3="-3.540715"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.250156"
                                 y3="-3.306529"
                                 z3="-2.606308"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465663"
                                 y3="-4.055936"
                                 z3="-3.640391"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.147038"
                                 y3="-7.971161"
                                 z3="-2.450794"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.56909"
                                 y3="-2.82297"
                                 z3="-5.163767"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.843392"
                                 y3="-3.926357"
                                 z3="-2.934276"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.155776"
                                 y3="-8.298545"
                                 z3="-5.472095"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.336595"
                                 y3="-8.352428"
                                 z3="-1.8594"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.66252"
                                 y3="-6.050645"
                                 z3="-2.252858"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4959,-5.3816,-2.7064;4.3381,-5.2799,-2.393;4.496,-2.5712,-5.3561;1.1157,-6.9238,-3.6866;.1939,-6.9176,-5.1629;2.438,-8.1498,-4.5454;1.0614,-4.566,-2.5827;-.0262,-8.1741,-2.7543;2.5851,-7.2149,-2.1854;2.5533,-5.4164,-4.4316;5.3666,-3.3235,-3.5407;2.2502,-3.3065,-2.6063;3.4657,-4.0559,-3.6404;3.147,-7.9712,-2.4508;3.5691,-2.823,-5.1638;5.8434,-3.9264,-2.9343;2.1558,-8.2985,-5.4721;.3366,-8.3524,-1.8594;3.6625,-6.0506,-2.2529;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43801334</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362830</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">0.00131246</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">0.00362830</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131246</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01774780</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">0.00688351</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="0.497099"
                                 y3="-5.380854"
                                 z3="-2.702238"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.333966"
                                 y3="-5.283271"
                                 z3="-2.395581"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.506464"
                                 y3="-2.578413"
                                 z3="-5.355929"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.115758"
                                 y3="-6.922489"
                                 z3="-3.684739"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.184331"
                                 y3="-6.92018"
                                 z3="-5.154947"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.434859"
                                 y3="-8.145797"
                                 z3="-4.553654"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.059268"
                                 y3="-4.561827"
                                 z3="-2.586953"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.021213"
                                 y3="-8.174112"
                                 z3="-2.746915"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.589213"
                                 y3="-7.219713"
                                 z3="-2.189957"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.550897"
                                 y3="-5.417177"
                                 z3="-4.430689"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.36115"
                                 y3="-3.312192"
                                 z3="-3.52412"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.249023"
                                 y3="-3.300594"
                                 z3="-2.614709"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.466183"
                                 y3="-4.056102"
                                 z3="-3.642203"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.150026"
                                 y3="-7.975437"
                                 z3="-2.459141"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.579013"
                                 y3="-2.837741"
                                 z3="-5.176585"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.838511"
                                 y3="-3.913302"
                                 z3="-2.916528"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.144044"
                                 y3="-8.295474"
                                 z3="-5.477518"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.349117"
                                 y3="-8.35297"
                                 z3="-1.855201"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.660343"
                                 y3="-6.055762"
                                 z3="-2.257371"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4971,-5.3809,-2.7022;4.334,-5.2833,-2.3956;4.5065,-2.5784,-5.3559;1.1158,-6.9225,-3.6847;.1843,-6.9202,-5.1549;2.4349,-8.1458,-4.5537;1.0593,-4.5618,-2.587;-.0212,-8.1741,-2.7469;2.5892,-7.2197,-2.19;2.5509,-5.4172,-4.4307;5.3612,-3.3122,-3.5241;2.249,-3.3006,-2.6147;3.4662,-4.0561,-3.6422;3.15,-7.9754,-2.4591;3.579,-2.8377,-5.1766;5.8385,-3.9133,-2.9165;2.144,-8.2955,-5.4775;.3491,-8.353,-1.8552;3.6603,-6.0558,-2.2574;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43804503</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00370870</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">0.00124887</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">0.00370870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124887</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01809258</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">0.00668719</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="0.492274"
                                 y3="-5.378933"
                                 z3="-2.70736"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.327887"
                                 y3="-5.28875"
                                 z3="-2.402291"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.515751"
                                 y3="-2.584951"
                                 z3="-5.356626"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.116675"
                                 y3="-6.921018"
                                 z3="-3.688093"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.172989"
                                 y3="-6.935535"
                                 z3="-5.150441"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.436384"
                                 y3="-8.142137"
                                 z3="-4.560711"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.054196"
                                 y3="-4.560827"
                                 z3="-2.589596"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.009803"
                                 y3="-8.172566"
                                 z3="-2.736253"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.590905"
                                 y3="-7.219997"
                                 z3="-2.194429"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.538848"
                                 y3="-5.41024"
                                 z3="-4.434744"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.361482"
                                 y3="-3.313164"
                                 z3="-3.51338"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.254953"
                                 y3="-3.293725"
                                 z3="-2.614228"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465111"
                                 y3="-4.056016"
                                 z3="-3.644242"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.152408"
                                 y3="-7.975681"
                                 z3="-2.462029"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.586459"
                                 y3="-2.838264"
                                 z3="-5.177899"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.83235"
                                 y3="-3.912443"
                                 z3="-2.899004"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.140175"
                                 y3="-8.293704"
                                 z3="-5.482516"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.36721"
                                 y3="-8.345419"
                                 z3="-1.846244"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.651797"
                                 y3="-6.060038"
                                 z3="-2.264891"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4923,-5.3789,-2.7074;4.3279,-5.2888,-2.4023;4.5158,-2.585,-5.3566;1.1167,-6.921,-3.6881;.173,-6.9355,-5.1504;2.4364,-8.1421,-4.5607;1.0542,-4.5608,-2.5896;-.0098,-8.1726,-2.7363;2.5909,-7.22,-2.1944;2.5388,-5.4102,-4.4347;5.3615,-3.3132,-3.5134;2.255,-3.2937,-2.6142;3.4651,-4.056,-3.6442;3.1524,-7.9757,-2.462;3.5865,-2.8383,-5.1779;5.8323,-3.9124,-2.899;2.1402,-8.2937,-5.4825;.3672,-8.3454,-1.8462;3.6518,-6.06,-2.2649;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43810251</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277843</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">0.00102269</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">0.00277843</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00102269</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02447945</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">0.00758993</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="0.500255"
                                 y3="-5.38092"
                                 z3="-2.703515"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.331809"
                                 y3="-5.283126"
                                 z3="-2.395616"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.500858"
                                 y3="-2.578223"
                                 z3="-5.362648"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.114379"
                                 y3="-6.925625"
                                 z3="-3.681899"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.18929"
                                 y3="-6.924409"
                                 z3="-5.156577"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.433873"
                                 y3="-8.148604"
                                 z3="-4.552585"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.062214"
                                 y3="-4.560816"
                                 z3="-2.589501"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.02556"
                                 y3="-8.175217"
                                 z3="-2.745726"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.588237"
                                 y3="-7.228599"
                                 z3="-2.191726"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.551177"
                                 y3="-5.411842"
                                 z3="-4.430015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.364132"
                                 y3="-3.306316"
                                 z3="-3.517759"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.262584"
                                 y3="-3.289514"
                                 z3="-2.60681"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.468389"
                                 y3="-4.053333"
                                 z3="-3.642863"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.151512"
                                 y3="-7.981076"
                                 z3="-2.464494"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.574664"
                                 y3="-2.841314"
                                 z3="-5.182003"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.838912"
                                 y3="-3.910395"
                                 z3="-2.910861"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.14309"
                                 y3="-8.296198"
                                 z3="-5.476817"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.34273"
                                 y3="-8.355919"
                                 z3="-1.853533"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.655507"
                                 y3="-6.051963"
                                 z3="-2.260032"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.5003,-5.3809,-2.7035;4.3318,-5.2831,-2.3956;4.5009,-2.5782,-5.3626;1.1144,-6.9256,-3.6819;.1893,-6.9244,-5.1566;2.4339,-8.1486,-4.5526;1.0622,-4.5608,-2.5895;-.0256,-8.1752,-2.7457;2.5882,-7.2286,-2.1917;2.5512,-5.4118,-4.43;5.3641,-3.3063,-3.5178;2.2626,-3.2895,-2.6068;3.4684,-4.0533,-3.6429;3.1515,-7.9811,-2.4645;3.5747,-2.8413,-5.182;5.8389,-3.9104,-2.9109;2.1431,-8.2962,-5.4768;.3427,-8.3559,-1.8535;3.6555,-6.052,-2.26;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43809597</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180652</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">0.00061902</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">0.00180652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061902</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01929713</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">0.00795987</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="0.491121"
                                 y3="-5.382016"
                                 z3="-2.702345"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.324491"
                                 y3="-5.273758"
                                 z3="-2.389744"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.5193"
                                 y3="-2.585431"
                                 z3="-5.355094"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.110847"
                                 y3="-6.926326"
                                 z3="-3.677847"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.177368"
                                 y3="-6.941266"
                                 z3="-5.147285"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.435156"
                                 y3="-8.137409"
                                 z3="-4.562208"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.050191"
                                 y3="-4.557965"
                                 z3="-2.597626"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.018981"
                                 y3="-8.182836"
                                 z3="-2.736465"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.588482"
                                 y3="-7.237963"
                                 z3="-2.195994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.541716"
                                 y3="-5.405808"
                                 z3="-4.426377"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.365792"
                                 y3="-3.309148"
                                 z3="-3.514884"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.261415"
                                 y3="-3.270217"
                                 z3="-2.615897"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.465863"
                                 y3="-4.049718"
                                 z3="-3.643249"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.15407"
                                 y3="-7.986654"
                                 z3="-2.473927"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.589997"
                                 y3="-2.846702"
                                 z3="-5.187366"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.838977"
                                 y3="-3.914495"
                                 z3="-2.908062"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.137772"
                                 y3="-8.285433"
                                 z3="-5.484317"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.359023"
                                 y3="-8.361996"
                                 z3="-1.848161"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.655453"
                                 y3="-6.048268"
                                 z3="-2.25813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4911,-5.382,-2.7023;4.3245,-5.2738,-2.3897;4.5193,-2.5854,-5.3551;1.1108,-6.9263,-3.6778;.1774,-6.9413,-5.1473;2.4352,-8.1374,-4.5622;1.0502,-4.558,-2.5976;-.019,-8.1828,-2.7365;2.5885,-7.238,-2.196;2.5417,-5.4058,-4.4264;5.3658,-3.3091,-3.5149;2.2614,-3.2702,-2.6159;3.4659,-4.0497,-3.6432;3.1541,-7.9867,-2.4739;3.59,-2.8467,-5.1874;5.839,-3.9145,-2.9081;2.1378,-8.2854,-5.4843;.359,-8.362,-1.8482;3.6555,-6.0483,-2.2581;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43811856</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00184821</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">0.00065046</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">0.00184821</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02186748</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">0.00679508</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="0.48262"
                                 y3="-5.378334"
                                 z3="-2.708195"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.319266"
                                 y3="-5.283479"
                                 z3="-2.394929"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.523837"
                                 y3="-2.598138"
                                 z3="-5.360229"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.113024"
                                 y3="-6.921144"
                                 z3="-3.683064"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.165468"
                                 y3="-6.952111"
                                 z3="-5.142808"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.439828"
                                 y3="-8.128451"
                                 z3="-4.569127"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.0435"
                                 y3="-4.558114"
                                 z3="-2.598133"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.005632"
                                 y3="-8.179799"
                                 z3="-2.72913"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.588931"
                                 y3="-7.229574"
                                 z3="-2.198159"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.530992"
                                 y3="-5.403705"
                                 z3="-4.429477"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.364871"
                                 y3="-3.31687"
                                 z3="-3.509524"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.264237"
                                 y3="-3.272375"
                                 z3="-2.614661"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.464579"
                                 y3="-4.053076"
                                 z3="-3.643368"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.154704"
                                 y3="-7.979773"
                                 z3="-2.471799"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.592428"
                                 y3="-2.845815"
                                 z3="-5.183886"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.836031"
                                 y3="-3.916504"
                                 z3="-2.89581"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.141503"
                                 y3="-8.277585"
                                 z3="-5.490672"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.38089"
                                 y3="-8.352928"
                                 z3="-1.843354"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.646971"
                                 y3="-6.055632"
                                 z3="-2.258652"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.874</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4826,-5.3783,-2.7082;4.3193,-5.2835,-2.3949;4.5238,-2.5981,-5.3602;1.113,-6.9211,-3.6831;.1655,-6.9521,-5.1428;2.4398,-8.1285,-4.5691;1.0435,-4.5581,-2.5981;-.0056,-8.1798,-2.7291;2.5889,-7.2296,-2.1982;2.531,-5.4037,-4.4295;5.3649,-3.3169,-3.5095;2.2642,-3.2724,-2.6147;3.4646,-4.0531,-3.6434;3.1547,-7.9798,-2.4718;3.5924,-2.8458,-5.1839;5.836,-3.9165,-2.8958;2.1415,-8.2776,-5.4907;.3809,-8.3529,-1.8434;3.647,-6.0556,-2.2587;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV:6.1,11.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.43815978</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092812</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">0.00035140</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">0.00092812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00419077</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">0.00168966</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">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O H Mo O O H O O O O O Mo H O H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="19">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 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">1569.4705 6200.6630 6360.3765</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">43.560</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">32.493</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">50.434</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">126.487</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">71.422</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">73.200</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">54.518</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">60.479</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">2.728493</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="51">-58.526 -48.464 64.194 93.379 102.921 126.041 140.593 153.144 174.023 202.177 216.225 225.376 247.245 251.829 268.268 283.055 304.503 312.579 347.394 355.382 372.001 394.014 412.163 417.251 441.986 498.062 515.302 540.497 590.990 598.913 608.464 615.557 625.512 722.748 749.284 766.124 787.509 848.701 856.522 865.001 911.970 935.295 942.381 1199.015 2591.433 3178.248 3612.012 3628.623 3632.081 3637.104 3650.470</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O H Mo O O H O O O O O Mo H O H H H H</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
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                            dictRef="cc:frequency"
                            size="51"
                            units="nonsi:cm-1">-58.526012 -48.463646 64.194452 93.378970 102.921280 126.041206 140.593353 153.143673 174.023388 202.176974 216.224809 225.375695 247.245301 251.829391 268.268414 283.055296 304.502739 312.578874 347.394190 355.382286 372.000954 394.013642 412.163280 417.250977 441.986302 498.061680 515.301670 540.497237 590.989562 598.913068 608.463657 615.557468 625.512083 722.747540 749.284203 766.123696 787.509115 848.701239 856.522053 865.000806 911.969983 935.294868 942.380746 1199.014963 2591.433359 3178.248455 3612.011977 3628.622922 3632.081085 3637.103728 3650.470003</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="51"
                            units="nonsi2:1e-40.esu2.cm2">1458.382444 975.824231 540.917737 324.209697 294.157948 132.222195 2149.159102 1242.597830 1972.664690 633.394766 270.123639 677.642058 574.002105 779.598751 921.377784 463.715285 559.331219 818.126638 747.693366 643.773684 924.383913 2803.513536 1798.689664 1207.475588 1595.997157 1017.907874 1500.438277 1564.422005 3883.338175 1351.525896 1190.532661 2141.946445 2134.956298 2945.057120 2038.992019 1536.664863 1171.516407 2503.870037 957.928924 550.836369 1358.554129 1057.891133 328.588942 393.134097 3210.219103 1821.008422 274.896082 154.884577 250.757905 118.313567 142.866834</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="51"
                            units="nonsi2:km.mole-1">-21.394317 -11.854023 8.703758 7.588451 7.588638 4.177293 75.737580 47.698829 86.047640 32.098463 14.640172 38.281196 35.572927 49.210255 61.956282 32.900369 42.691197 64.100029 65.106470 57.346520 86.193497 276.880255 185.824771 126.285588 176.814954 127.077796 193.801777 211.946117 575.258564 202.892611 181.574154 330.487687 334.736263 533.529472 382.948324 295.091110 231.250156 532.653383 205.660035 119.431033 310.552880 248.009090 77.617101 118.152628 2085.224361 1450.700862 248.883326 140.873104 228.290710 107.861960 130.724887</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-58.526 -48.464</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">56.009 63.203</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.113 0.057</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">-0.062 0.090</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.078 -0.025</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">21.990 11.673</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00249086 0.00326203</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">20.981215 21.577983</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">1569.4705 6200.6630 6360.3765</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">43.560</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">32.493</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">59.382</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">135.434</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">72.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">74.393</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">58.465</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">64.426</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.48262"
                        y3="-5.378334"
                        z3="-2.708195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.319266"
                        y3="-5.283479"
                        z3="-2.394929"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.523837"
                        y3="-2.598138"
                        z3="-5.360229"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.113024"
                        y3="-6.921144"
                        z3="-3.683064"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.165468"
                        y3="-6.952111"
                        z3="-5.142808"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.439828"
                        y3="-8.128451"
                        z3="-4.569127"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0435"
                        y3="-4.558114"
                        z3="-2.598133"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.005632"
                        y3="-8.179799"
                        z3="-2.72913"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.588931"
                        y3="-7.229574"
                        z3="-2.198159"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.530992"
                        y3="-5.403705"
                        z3="-4.429477"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.364871"
                        y3="-3.31687"
                        z3="-3.509524"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.264237"
                        y3="-3.272375"
                        z3="-2.614661"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.464579"
                        y3="-4.053076"
                        z3="-3.643368"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.154704"
                        y3="-7.979773"
                        z3="-2.471799"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.592428"
                        y3="-2.845815"
                        z3="-5.183886"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.836031"
                        y3="-3.916504"
                        z3="-2.89581"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.141503"
                        y3="-8.277585"
                        z3="-5.490672"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38089"
                        y3="-8.352928"
                        z3="-1.843354"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.646971"
                        y3="-6.055632"
                        z3="-2.258652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" 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="H7Mo2O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.874</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.7H2O.3O/h;;7*1H2;;;/q+3;+4;;;;;;;;;;/p-7/rH7Mo2O10/c3-1(4,5,6)12-2(7,8,9,10)11/h3-5,7-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;1;2;15;6;8;9;11;5;10;12/rA:19nOOHMoO1OHOOOOO1MoHOHHHH/rB:;;s1;s4;s4;s1;s4;s4;s4;;;s2s10s11s12;s9;s3s13;s11;s6;s8;s2;/rC:.4826,-5.3783,-2.7082;4.3193,-5.2835,-2.3949;4.5238,-2.5981,-5.3602;1.113,-6.9211,-3.6831;.1655,-6.9521,-5.1428;2.4398,-8.1285,-4.5691;1.0435,-4.5581,-2.5981;-.0056,-8.1798,-2.7291;2.5889,-7.2296,-2.1982;2.531,-5.4037,-4.4295;5.3649,-3.3169,-3.5095;2.2642,-3.2724,-2.6147;3.4646,-4.0531,-3.6434;3.1547,-7.9798,-2.4718;3.5924,-2.8458,-5.1839;5.836,-3.9165,-2.8958;2.1415,-8.2776,-5.4907;.3809,-8.3529,-1.8434;3.647,-6.0556,-2.2587;/R:/0/N:13,4,2,11,15,12,1,6,8,9,5,10/E:(3,4,5)(7,8,9,10)/CRV: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">-7.839 -7.687 -7.618 -7.392 -7.257 -7.200 -7.077 -6.880 -6.843 -6.653 -4.061 -3.927 -3.515 -3.392 -2.898 -2.533 -1.074 -0.816 -0.666 -0.225</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">0.00000000011065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00006577965659</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00005896817629</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O H Mo O O H O O O O O Mo H O H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.7622 -0.8156 0.3238 2.3777 -0.6710 -0.7609 0.2840 -0.7530 -0.8418 -0.8932 -0.8495 -0.7762 2.3842 0.3158 -0.7832 0.3067 0.2940 0.3090 0.3115</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="19">1.8708 1.8812 0.5727 0.1650 1.9840 1.8822 0.5654 1.8837 1.8802 1.9576 1.8773 1.9842 0.1042 0.5857 1.8807 0.5838 0.6017 0.5907 0.5196</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="19">4.8678 4.9071 0.1035 -0.1935 4.6640 4.8494 0.1506 4.8418 4.9324 4.9149 4.9442 4.7682 -0.1531 0.0986 4.8768 0.1095 0.1043 0.1003 0.1688</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="19">0.0235 0.0274 0.0000 3.6507 0.0231 0.0294 0.0000 0.0276 0.0292 0.0207 0.0280 0.0238 3.6647 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="19">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O H Mo O O H O O O O O Mo H O H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="19">-0.631775 -0.661179 0.095326 2.674990 -0.761863 -0.583780 0.051500 -0.582786 -0.542833 -0.967596 -0.652752 -0.802623 2.614599 0.083739 -0.615812 0.063532 0.085361 0.103292 0.030660</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="19">-0.731426 -0.692329 0.417902 1.983942 -0.603510 -0.703945 0.330984 -0.741742 -0.782291 -0.750627 -0.883284 -0.669083 1.922421 0.358536 -0.781212 0.367941 0.329415 0.399553 0.228758</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="19">-0.847433 -0.723601 0.478136 2.279078 -0.679032 -0.759337 0.434593 -0.818472 -0.787920 -0.764897 -1.012427 -0.686450 1.960221 0.355401 -0.845476 0.483935 0.348479 0.411416 0.173788</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.92706627 22.87285270 16.82289972</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">30.07863013</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.73017306 40.34900618 32.56454597 -52.89354329 -93.48059263 13.16337023</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-74.9401</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-0.6381</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">50.4955</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-93.3081</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.3777</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-120.7685</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
