<?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">Jul06-2020 18:36:33</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="Mo"
                        id="a1"
                        x3="-0.9795"
                        y3="-0.2002"
                        z3="-0.4505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3351"
                        y3="-1.2887"
                        z3="-0.3687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.1838"
                        y3="1.0127"
                        z3="1.0964"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7792"
                        y3="-0.0945"
                        z3="-2.3984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7333"
                        y3="1.6686"
                        z3="-0.9269"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.3847"
                        y3="-1.1376"
                        z3="0.0909"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.5059"
                        y3="1.6284"
                        z3="-1.0642"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.3909"
                        y3="2.3783"
                        z3="-0.4461"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.3073"
                        y3="1.9939"
                        z3="-1.9492"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1202"
                        y3="0.5941"
                        z3="-2.6296"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.6295"
                        y3="1.3235"
                        z3="-0.7374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.5811"
                        y3="2.3183"
                        z3="-0.2104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5443"
                        y3="0.7713"
                        z3="1.7980"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1089"
                        y3="1.9224"
                        z3="1.3938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <formula concise="H7MoO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.93640000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9795,-.2002,-.4505;-2.3351,-1.2887,-.3687;-1.1838,1.0127,1.0964;-.7792,-.0945,-2.3984;.7333,1.6686,-.9269;.3847,-1.1376,.0909;-2.5059,1.6284,-1.0642;-2.3909,2.3783,-.4461;-2.3073,1.9939,-1.9492;-.1202,.5941,-2.6296;1.6295,1.3235,-.7374;.5811,2.3183,-.2104;-.5443,.7713,1.798;-1.1089,1.9224,1.3938;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="151" startLine="149">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="155" startLine="153">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="164" startLine="157">
                     <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="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">Jul06-2020 18:36:31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Jul06-2020 18:36:32</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">Jul06-2020 18:36:30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.67123037</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13982880</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">0.03540354</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">0.13982880</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03540354</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17052005</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">0.05640139</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="Mo"
                                 id="a1"
                                 x3="-0.972932"
                                 y3="-0.176582"
                                 z3="-0.47027"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.309512"
                                 y3="-1.254852"
                                 z3="-0.361402"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.158128"
                                 y3="0.983541"
                                 z3="1.207929"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.782818"
                                 y3="-0.111274"
                                 z3="-2.400423"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.737549"
                                 y3="1.682381"
                                 z3="-0.980987"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.379436"
                                 y3="-1.10059"
                                 z3="0.081646"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.500761"
                                 y3="1.649303"
                                 z3="-1.089779"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.451022"
                                 y3="2.429846"
                                 z3="-0.503769"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.304812"
                                 y3="1.999598"
                                 z3="-1.983234"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.078265"
                                 y3="0.53269"
                                 z3="-2.63858"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.63718"
                                 y3="1.332459"
                                 z3="-0.808504"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.635496"
                                 y3="2.385973"
                                 z3="-0.310026"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.61631"
                                 y3="0.600765"
                                 z3="1.957126"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.141458"
                                 y3="1.937095"
                                 z3="1.498046"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9729,-.1766,-.4703;-2.3095,-1.2549,-.3614;-1.1581,.9835,1.2079;-.7828,-.1113,-2.4004;.7375,1.6824,-.981;.3794,-1.1006,.0816;-2.5008,1.6493,-1.0898;-2.451,2.4298,-.5038;-2.3048,1.9996,-1.9832;-.0783,.5327,-2.6386;1.6372,1.3325,-.8085;.6355,2.386,-.31;-.6163,.6008,1.9571;-1.1415,1.9371,1.498;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.69121529</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09863793</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">0.02300536</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">0.09863793</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02300536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10458338</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">0.04250078</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="Mo"
                                 id="a1"
                                 x3="-0.966003"
                                 y3="-0.161734"
                                 z3="-0.50165"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.290624"
                                 y3="-1.2446"
                                 z3="-0.366803"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.145316"
                                 y3="0.955755"
                                 z3="1.292424"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.784994"
                                 y3="-0.149973"
                                 z3="-2.412902"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.729675"
                                 y3="1.697945"
                                 z3="-1.015647"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.382636"
                                 y3="-1.069128"
                                 z3="0.080134"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.476885"
                                 y3="1.682564"
                                 z3="-1.072787"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.508448"
                                 y3="2.474816"
                                 z3="-0.49824"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.266162"
                                 y3="2.040095"
                                 z3="-1.960119"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.029802"
                                 y3="0.428106"
                                 z3="-2.668818"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.628651"
                                 y3="1.345887"
                                 z3="-0.845366"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.666636"
                                 y3="2.455992"
                                 z3="-0.399068"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.678597"
                                 y3="0.520059"
                                 z3="2.045147"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.187125"
                                 y3="1.914569"
                                 z3="1.521469"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.966,-.1617,-.5017;-2.2906,-1.2446,-.3668;-1.1453,.9558,1.2924;-.785,-.15,-2.4129;.7297,1.6979,-1.0156;.3826,-1.0691,.0801;-2.4769,1.6826,-1.0728;-2.5084,2.4748,-.4982;-2.2662,2.0401,-1.9601;-.0298,.4281,-2.6688;1.6287,1.3459,-.8454;.6666,2.456,-.3991;-.6786,.5201,2.0451;-1.1871,1.9146,1.5215;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.69937656</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04340992</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">0.00966308</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">0.04340992</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00966308</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07927172</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">0.02872829</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="Mo"
                                 id="a1"
                                 x3="-0.96352"
                                 y3="-0.157742"
                                 z3="-0.530425"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.286404"
                                 y3="-1.245453"
                                 z3="-0.378833"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.145484"
                                 y3="0.93463"
                                 z3="1.335841"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.785965"
                                 y3="-0.172429"
                                 z3="-2.432491"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.715143"
                                 y3="1.701113"
                                 z3="-1.029457"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.38655"
                                 y3="-1.043265"
                                 z3="0.085394"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.446182"
                                 y3="1.704596"
                                 z3="-1.046303"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.537021"
                                 y3="2.492325"
                                 z3="-0.472141"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.219619"
                                 y3="2.076565"
                                 z3="-1.92424"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.001616"
                                 y3="0.348834"
                                 z3="-2.712402"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.611139"
                                 y3="1.350279"
                                 z3="-0.842358"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.667298"
                                 y3="2.498397"
                                 z3="-0.463338"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.69303"
                                 y3="0.509628"
                                 z3="2.094149"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.230877"
                                 y3="1.892874"
                                 z3="1.514378"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9635,-.1577,-.5304;-2.2864,-1.2455,-.3788;-1.1455,.9346,1.3358;-.786,-.1724,-2.4325;.7151,1.7011,-1.0295;.3866,-1.0433,.0854;-2.4462,1.7046,-1.0463;-2.537,2.4923,-.4721;-2.2196,2.0766,-1.9242;.0016,.3488,-2.7124;1.6111,1.3503,-.8424;.6673,2.4984,-.4633;-.693,.5096,2.0941;-1.2309,1.8929,1.5144;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70185650</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01608850</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">0.00457307</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">0.01608850</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00457307</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07503581</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">0.02774210</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="Mo"
                                 id="a1"
                                 x3="-0.965189"
                                 y3="-0.156948"
                                 z3="-0.558688"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.289748"
                                 y3="-1.244558"
                                 z3="-0.393968"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.151061"
                                 y3="0.913158"
                                 z3="1.366973"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.78852"
                                 y3="-0.185415"
                                 z3="-2.456298"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.691099"
                                 y3="1.698533"
                                 z3="-1.029577"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.388041"
                                 y3="-1.020362"
                                 z3="0.082115"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.40595"
                                 y3="1.719906"
                                 z3="-1.01891"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.54371"
                                 y3="2.501038"
                                 z3="-0.445066"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.16791"
                                 y3="2.103117"
                                 z3="-1.889248"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.026153"
                                 y3="0.273799"
                                 z3="-2.764179"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.581874"
                                 y3="1.354032"
                                 z3="-0.809386"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.643551"
                                 y3="2.532761"
                                 z3="-0.519331"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.675586"
                                 y3="0.530661"
                                 z3="2.130121"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.2694"
                                 y3="1.87063"
                                 z3="1.503216"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9652,-.1569,-.5587;-2.2897,-1.2446,-.394;-1.1511,.9132,1.367;-.7885,-.1854,-2.4563;.6911,1.6985,-1.0296;.388,-1.0204,.0821;-2.4059,1.7199,-1.0189;-2.5437,2.501,-.4451;-2.1679,2.1031,-1.8892;.0262,.2738,-2.7642;1.5819,1.354,-.8094;.6436,2.5328,-.5193;-.6756,.5307,2.1301;-1.2694,1.8706,1.5032;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70313705</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01311483</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">0.00477156</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">0.01311483</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477156</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05288661</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">0.02115248</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="Mo"
                                 id="a1"
                                 x3="-0.971132"
                                 y3="-0.156728"
                                 z3="-0.574144"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.299562"
                                 y3="-1.238993"
                                 z3="-0.400945"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.157458"
                                 y3="0.897284"
                                 z3="1.382748"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.796708"
                                 y3="-0.186385"
                                 z3="-2.471856"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.666726"
                                 y3="1.692405"
                                 z3="-1.013125"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.389489"
                                 y3="-1.011024"
                                 z3="0.061362"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.371301"
                                 y3="1.723449"
                                 z3="-1.010816"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.533847"
                                 y3="2.4994"
                                 z3="-0.436838"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.128886"
                                 y3="2.110278"
                                 z3="-1.878403"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.032837"
                                 y3="0.229027"
                                 z3="-2.799282"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.552136"
                                 y3="1.359142"
                                 z3="-0.756499"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.604828"
                                 y3="2.548543"
                                 z3="-0.542224"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.631169"
                                 y3="0.566532"
                                 z3="2.137714"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.282308"
                                 y3="1.857422"
                                 z3="1.500083"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9711,-.1567,-.5741;-2.2996,-1.239,-.4009;-1.1575,.8973,1.3827;-.7967,-.1864,-2.4719;.6667,1.6924,-1.0131;.3895,-1.011,.0614;-2.3713,1.7234,-1.0108;-2.5338,2.4994,-.4368;-2.1289,2.1103,-1.8784;.0328,.229,-2.7993;1.5521,1.3591,-.7565;.6048,2.5485,-.5422;-.6312,.5665,2.1377;-1.2823,1.8574,1.5001;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70408586</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01287399</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">0.00413149</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">0.01287399</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00413149</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12877486</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">0.04366246</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="Mo"
                                 id="a1"
                                 x3="-0.98438"
                                 y3="-0.151858"
                                 z3="-0.597585"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.321986"
                                 y3="-1.22044"
                                 z3="-0.404342"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.17129"
                                 y3="0.864382"
                                 z3="1.406055"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.81799"
                                 y3="-0.179327"
                                 z3="-2.496621"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.620932"
                                 y3="1.676924"
                                 z3="-0.965596"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.389933"
                                 y3="-1.001882"
                                 z3="0.012219"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.306969"
                                 y3="1.72208"
                                 z3="-1.008596"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.513262"
                                 y3="2.482884"
                                 z3="-0.42869"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.05633"
                                 y3="2.120616"
                                 z3="-1.868299"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.035329"
                                 y3="0.155559"
                                 z3="-2.850598"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.489252"
                                 y3="1.373312"
                                 z3="-0.627724"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.516991"
                                 y3="2.566214"
                                 z3="-0.570577"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.521119"
                                 y3="0.648815"
                                 z3="2.10852"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.285465"
                                 y3="1.833074"
                                 z3="1.48961"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9844,-.1519,-.5976;-2.322,-1.2204,-.4043;-1.1713,.8644,1.4061;-.818,-.1793,-2.4966;.6209,1.6769,-.9656;.3899,-1.0019,.0122;-2.307,1.7221,-1.0086;-2.5133,2.4829,-.4287;-2.0563,2.1206,-1.8683;.0353,.1556,-2.8506;1.4893,1.3733,-.6277;.517,2.5662,-.5706;-.5211,.6488,2.1085;-1.2855,1.8331,1.4896;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.70506806</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01131768</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">0.00295173</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">0.01131768</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00295173</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03391904</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">0.01103521</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="Mo"
                                 id="a1"
                                 x3="-0.985422"
                                 y3="-0.145717"
                                 z3="-0.598986"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.327574"
                                 y3="-1.207342"
                                 z3="-0.397298"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.173534"
                                 y3="0.861715"
                                 z3="1.402484"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.822464"
                                 y3="-0.176309"
                                 z3="-2.498649"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.62622"
                                 y3="1.669409"
                                 z3="-0.950285"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.383877"
                                 y3="-1.005533"
                                 z3="0.010825"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.308028"
                                 y3="1.717744"
                                 z3="-1.016349"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.527574"
                                 y3="2.468274"
                                 z3="-0.42769"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.060293"
                                 y3="2.128317"
                                 z3="-1.871026"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.03628"
                                 y3="0.151594"
                                 z3="-2.846713"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.490917"
                                 y3="1.37605"
                                 z3="-0.594223"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.506902"
                                 y3="2.562329"
                                 z3="-0.567553"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.4872"
                                 y3="0.656245"
                                 z3="2.074724"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.278461"
                                 y3="1.833575"
                                 z3="1.478513"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9854,-.1457,-.599;-2.3276,-1.2073,-.3973;-1.1735,.8617,1.4025;-.8225,-.1763,-2.4986;.6262,1.6694,-.9503;.3839,-1.0055,.0108;-2.308,1.7177,-1.0163;-2.5276,2.4683,-.4277;-2.0603,2.1283,-1.871;.0363,.1516,-2.8467;1.4909,1.376,-.5942;.5069,2.5623,-.5676;-.4872,.6562,2.0747;-1.2785,1.8336,1.4785;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70549404</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00634350</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">0.00235657</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">0.00634350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235657</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12638786</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">0.03926235</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="Mo"
                                 id="a1"
                                 x3="-0.98603"
                                 y3="-0.125471"
                                 z3="-0.604653"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.351134"
                                 y3="-1.151093"
                                 z3="-0.369554"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.172861"
                                 y3="0.847727"
                                 z3="1.396802"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.831648"
                                 y3="-0.173471"
                                 z3="-2.506012"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.639389"
                                 y3="1.646589"
                                 z3="-0.89983"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.36174"
                                 y3="-1.017261"
                                 z3="0.013599"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.306986"
                                 y3="1.709742"
                                 z3="-1.039213"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.58462"
                                 y3="2.415786"
                                 z3="-0.421243"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.064927"
                                 y3="2.169146"
                                 z3="-1.869842"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.047083"
                                 y3="0.124129"
                                 z3="-2.832857"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.48653"
                                 y3="1.396666"
                                 z3="-0.475905"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.468797"
                                 y3="2.555832"
                                 z3="-0.579853"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.379437"
                                 y3="0.66644"
                                 z3="1.948336"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.252254"
                                 y3="1.825592"
                                 z3="1.4380"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH5MoO5.H2O/c2-1(3,4,5)6;/h2H,3-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1O3HHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.986,-.1255,-.6047;-2.3511,-1.1511,-.3696;-1.1729,.8477,1.3968;-.8316,-.1735,-2.506;.6394,1.6466,-.8998;.3617,-1.0173,.0136;-2.307,1.7097,-1.0392;-2.5846,2.4158,-.4212;-2.0649,2.1691,-1.8698;.0471,.1241,-2.8329;1.4865,1.3967,-.4759;.4688,2.5558,-.5799;-.3794,.6664,1.9483;-1.2523,1.8256,1.438;/R:/0/N:1,4,3,7,2,6;5/E:(3,4)(5,6);/CRV:3.3,4.3,5.1,6.1;</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">-2.70598361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00875231</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">0.00250766</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">0.00875231</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00250766</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02445278</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">0.00744612</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="Mo"
                                 id="a1"
                                 x3="-0.982633"
                                 y3="-0.126268"
                                 z3="-0.606075"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.350567"
                                 y3="-1.147348"
                                 z3="-0.367456"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.16535"
                                 y3="0.851805"
                                 z3="1.395864"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.827066"
                                 y3="-0.180743"
                                 z3="-2.507139"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.643619"
                                 y3="1.647807"
                                 z3="-0.907567"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.361763"
                                 y3="-1.018916"
                                 z3="0.018196"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.310143"
                                 y3="1.714084"
                                 z3="-1.040332"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.595652"
                                 y3="2.416498"
                                 z3="-0.421185"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.068118"
                                 y3="2.181158"
                                 z3="-1.866773"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.051479"
                                 y3="0.118602"
                                 z3="-2.832901"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.492864"
                                 y3="1.404369"
                                 z3="-0.483651"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.472945"
                                 y3="2.559892"
                                 z3="-0.595747"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.394007"
                                 y3="0.641987"
                                 z3="1.967112"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.25549"
                                 y3="1.827427"
                                 z3="1.445428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9826,-.1263,-.6061;-2.3506,-1.1473,-.3675;-1.1654,.8518,1.3959;-.8271,-.1807,-2.5071;.6436,1.6478,-.9076;.3618,-1.0189,.0182;-2.3101,1.7141,-1.0403;-2.5957,2.4165,-.4212;-2.0681,2.1812,-1.8668;.0515,.1186,-2.8329;1.4929,1.4044,-.4837;.4729,2.5599,-.5957;-.394,.642,1.9671;-1.2555,1.8274,1.4454;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70629704</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632642</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">0.00153133</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">0.00632642</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153133</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06289354</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">0.02216233</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="Mo"
                                 id="a1"
                                 x3="-0.979888"
                                 y3="-0.124579"
                                 z3="-0.621789"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.358296"
                                 y3="-1.126621"
                                 z3="-0.359916"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.153614"
                                 y3="0.843376"
                                 z3="1.404287"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.824918"
                                 y3="-0.194654"
                                 z3="-2.522589"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.633949"
                                 y3="1.639649"
                                 z3="-0.892856"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.359546"
                                 y3="-1.020312"
                                 z3="0.007291"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.28976"
                                 y3="1.725024"
                                 z3="-1.038741"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.625442"
                                 y3="2.399991"
                                 z3="-0.413686"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.03868"
                                 y3="2.224814"
                                 z3="-1.843099"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.062402"
                                 y3="0.065393"
                                 z3="-2.857107"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.466971"
                                 y3="1.431458"
                                 z3="-0.420757"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.446515"
                                 y3="2.569752"
                                 z3="-0.652841"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.373371"
                                 y3="0.640345"
                                 z3="1.963774"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.25177"
                                 y3="1.816718"
                                 z3="1.445803"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH5MoO5.H2O/c2-1(3,4,5)6;/h2H,3-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1O3HHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.9799,-.1246,-.6218;-2.3583,-1.1266,-.3599;-1.1536,.8434,1.4043;-.8249,-.1947,-2.5226;.6339,1.6396,-.8929;.3595,-1.0203,.0073;-2.2898,1.725,-1.0387;-2.6254,2.4,-.4137;-2.0387,2.2248,-1.8431;.0624,.0654,-2.8571;1.467,1.4315,-.4208;.4465,2.5698,-.6528;-.3734,.6403,1.9638;-1.2518,1.8167,1.4458;/R:/0/N:1,4,3,7,2,6;5/E:(3,4)(5,6);/CRV:3.3,4.3,5.1,6.1;</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">-2.70654086</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00538242</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">0.00156774</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">0.00538242</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156774</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09596906</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">0.03022060</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="Mo"
                                 id="a1"
                                 x3="-0.975047"
                                 y3="-0.12124"
                                 z3="-0.640267"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.366184"
                                 y3="-1.097164"
                                 z3="-0.346229"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.135073"
                                 y3="0.841682"
                                 z3="1.405304"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.82215"
                                 y3="-0.210558"
                                 z3="-2.540975"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.634498"
                                 y3="1.622865"
                                 z3="-0.864145"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.355199"
                                 y3="-1.028437"
                                 z3="-0.009964"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.277437"
                                 y3="1.739096"
                                 z3="-1.046554"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.686323"
                                 y3="2.361063"
                                 z3="-0.41013"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.014272"
                                 y3="2.290527"
                                 z3="-1.812266"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.074101"
                                 y3="0.007567"
                                 z3="-2.880952"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.436993"
                                 y3="1.466243"
                                 z3="-0.324788"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.424137"
                                 y3="2.568642"
                                 z3="-0.726744"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.34477"
                                 y3="0.635627"
                                 z3="1.947501"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.23003"
                                 y3="1.814439"
                                 z3="1.447983"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH5MoO5.H2O/c2-1(3,4,5)6;/h2H,3-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1O3HHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.975,-.1212,-.6403;-2.3662,-1.0972,-.3462;-1.1351,.8417,1.4053;-.8222,-.2106,-2.541;.6345,1.6229,-.8641;.3552,-1.0284,-.01;-2.2774,1.7391,-1.0466;-2.6863,2.3611,-.4101;-2.0143,2.2905,-1.8123;.0741,.0076,-2.881;1.437,1.4662,-.3248;.4241,2.5686,-.7267;-.3448,.6356,1.9475;-1.23,1.8144,1.448;/R:/0/N:1,4,3,7,2,6;5/E:(3,4)(5,6);/CRV:3.3,4.3,5.1,6.1;</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">-2.70678504</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00476700</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">0.00188832</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">0.00476700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188832</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04281694</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">0.01431762</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="Mo"
                                 id="a1"
                                 x3="-0.971523"
                                 y3="-0.122654"
                                 z3="-0.643715"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.368539"
                                 y3="-1.089705"
                                 z3="-0.349418"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.128268"
                                 y3="0.849782"
                                 z3="1.400239"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.816309"
                                 y3="-0.214616"
                                 z3="-2.543829"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.645079"
                                 y3="1.611537"
                                 z3="-0.859975"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.353312"
                                 y3="-1.03764"
                                 z3="-0.015113"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.282349"
                                 y3="1.746386"
                                 z3="-1.052641"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.724426"
                                 y3="2.333804"
                                 z3="-0.406396"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.013798"
                                 y3="2.327256"
                                 z3="-1.793813"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.082561"
                                 y3="-0.005958"
                                 z3="-2.883013"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.434499"
                                 y3="1.480559"
                                 z3="-0.295698"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.424208"
                                 y3="2.560472"
                                 z3="-0.769561"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.350984"
                                 y3="0.62749"
                                 z3="1.954692"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.209819"
                                 y3="1.823639"
                                 z3="1.456015"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9715,-.1227,-.6437;-2.3685,-1.0897,-.3494;-1.1283,.8498,1.4002;-.8163,-.2146,-2.5438;.6451,1.6115,-.86;.3533,-1.0376,-.0151;-2.2823,1.7464,-1.0526;-2.7244,2.3338,-.4064;-2.0138,2.3273,-1.7938;.0826,-.006,-2.883;1.4345,1.4806,-.2957;.4242,2.5605,-.7696;-.351,.6275,1.9547;-1.2098,1.8236,1.456;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70700074</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00358913</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">0.00134590</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">0.00358913</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134590</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03931007</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">0.01397873</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="Mo"
                                 id="a1"
                                 x3="-0.967679"
                                 y3="-0.126612"
                                 z3="-0.641178"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.371951"
                                 y3="-1.086475"
                                 z3="-0.359454"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.127448"
                                 y3="0.858864"
                                 z3="1.392006"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.808994"
                                 y3="-0.213729"
                                 z3="-2.539288"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.657382"
                                 y3="1.603731"
                                 z3="-0.867133"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.349324"
                                 y3="-1.051737"
                                 z3="-0.011945"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.289255"
                                 y3="1.750804"
                                 z3="-1.058359"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.752596"
                                 y3="2.306142"
                                 z3="-0.399227"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.019953"
                                 y3="2.358394"
                                 z3="-1.776385"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.092346"
                                 y3="-0.006448"
                                 z3="-2.873208"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.440006"
                                 y3="1.496956"
                                 z3="-0.288843"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.426419"
                                 y3="2.552769"
                                 z3="-0.808871"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.374725"
                                 y3="0.61201"
                                 z3="1.971265"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.179232"
                                 y3="1.835685"
                                 z3="1.458395"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9677,-.1266,-.6412;-2.372,-1.0865,-.3595;-1.1274,.8589,1.392;-.809,-.2137,-2.5393;.6574,1.6037,-.8671;.3493,-1.0517,-.0119;-2.2893,1.7508,-1.0584;-2.7526,2.3061,-.3992;-2.02,2.3584,-1.7764;.0923,-.0064,-2.8732;1.44,1.497,-.2888;.4264,2.5528,-.8089;-.3747,.612,1.9713;-1.1792,1.8357,1.4584;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70721296</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214730</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">0.00084820</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">0.00214730</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084820</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03614729</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">0.01373518</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="Mo"
                                 id="a1"
                                 x3="-0.963919"
                                 y3="-0.128557"
                                 z3="-0.640443"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.375181"
                                 y3="-1.080389"
                                 z3="-0.367385"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.127455"
                                 y3="0.867597"
                                 z3="1.383926"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.802021"
                                 y3="-0.212711"
                                 z3="-2.536828"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.668094"
                                 y3="1.596507"
                                 z3="-0.871179"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.344483"
                                 y3="-1.063838"
                                 z3="-0.008901"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.294207"
                                 y3="1.754166"
                                 z3="-1.06132"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.782152"
                                 y3="2.274479"
                                 z3="-0.391966"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.025161"
                                 y3="2.39039"
                                 z3="-1.753649"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.102648"
                                 y3="-0.011508"
                                 z3="-2.865877"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.442604"
                                 y3="1.51199"
                                 z3="-0.278647"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.430636"
                                 y3="2.545451"
                                 z3="-0.845018"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.39603"
                                 y3="0.600229"
                                 z3="1.982208"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.148696"
                                 y3="1.846547"
                                 z3="1.452853"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9639,-.1286,-.6404;-2.3752,-1.0804,-.3674;-1.1275,.8676,1.3839;-.802,-.2127,-2.5368;.6681,1.5965,-.8712;.3445,-1.0638,-.0089;-2.2942,1.7542,-1.0613;-2.7822,2.2745,-.392;-2.0252,2.3904,-1.7536;.1026,-.0115,-2.8659;1.4426,1.512,-.2786;.4306,2.5455,-.845;-.396,.6002,1.9822;-1.1487,1.8465,1.4529;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70731573</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00434416</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">0.00127376</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">0.00434416</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127376</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05288933</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">0.01950008</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="Mo"
                                 id="a1"
                                 x3="-0.958555"
                                 y3="-0.127683"
                                 z3="-0.644456"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.379036"
                                 y3="-1.06582"
                                 z3="-0.369549"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.127518"
                                 y3="0.874881"
                                 z3="1.377166"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.794973"
                                 y3="-0.21364"
                                 z3="-2.539677"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.674258"
                                 y3="1.589464"
                                 z3="-0.869003"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.33867"
                                 y3="-1.075564"
                                 z3="-0.008988"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.290159"
                                 y3="1.758932"
                                 z3="-1.059669"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.820649"
                                 y3="2.230226"
                                 z3="-0.386045"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.019698"
                                 y3="2.435746"
                                 z3="-1.711593"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.11509"
                                 y3="-0.033902"
                                 z3="-2.866295"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.4303"
                                 y3="1.538618"
                                 z3="-0.249188"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.433544"
                                 y3="2.537277"
                                 z3="-0.897908"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.417026"
                                 y3="0.586906"
                                 z3="1.990822"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.110603"
                                 y3="1.854913"
                                 z3="1.432157"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9586,-.1277,-.6445;-2.379,-1.0658,-.3695;-1.1275,.8749,1.3772;-.795,-.2136,-2.5397;.6743,1.5895,-.869;.3387,-1.0756,-.009;-2.2902,1.7589,-1.0597;-2.8206,2.2302,-.386;-2.0197,2.4357,-1.7116;.1151,-.0339,-2.8663;1.4303,1.5386,-.2492;.4335,2.5373,-.8979;-.417,.5869,1.9908;-1.1106,1.8549,1.4322;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70743424</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477604</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">0.00129344</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">0.00477604</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129344</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25757578</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">0.09825704</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="Mo"
                                 id="a1"
                                 x3="-0.932424"
                                 y3="-0.115409"
                                 z3="-0.655101"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.391435"
                                 y3="-0.999643"
                                 z3="-0.393773"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.141022"
                                 y3="0.931527"
                                 z3="1.33865"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.756086"
                                 y3="-0.200593"
                                 z3="-2.546288"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.714823"
                                 y3="1.560622"
                                 z3="-0.87159"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.309711"
                                 y3="-1.122957"
                                 z3="-0.003558"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.276919"
                                 y3="1.781482"
                                 z3="-1.031594"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.996356"
                                 y3="1.988675"
                                 z3="-0.400299"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.038342"
                                 y3="2.630993"
                                 z3="-1.454018"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.172076"
                                 y3="-0.121332"
                                 z3="-2.86157"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.379367"
                                 y3="1.652333"
                                 z3="-0.157628"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.497922"
                                 y3="2.478783"
                                 z3="-1.129887"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.580713"
                                 y3="0.546352"
                                 z3="2.046797"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.886959"
                                 y3="1.879519"
                                 z3="1.317634"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9324,-.1154,-.6551;-2.3914,-.9996,-.3938;-1.141,.9315,1.3386;-.7561,-.2006,-2.5463;.7148,1.5606,-.8716;.3097,-1.123,-.0036;-2.2769,1.7815,-1.0316;-2.9964,1.9887,-.4003;-2.0383,2.631,-1.454;.1721,-.1213,-2.8616;1.3794,1.6523,-.1576;.4979,2.4788,-1.1299;-.5807,.5464,2.0468;-.887,1.8795,1.3176;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70748063</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00622770</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">0.00219640</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">0.00622770</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219640</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13193434</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">0.05052983</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="Mo"
                                 id="a1"
                                 x3="-0.945924"
                                 y3="-0.126182"
                                 z3="-0.650302"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.388308"
                                 y3="-1.03311"
                                 z3="-0.379697"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.137846"
                                 y3="0.902258"
                                 z3="1.355685"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.774809"
                                 y3="-0.213226"
                                 z3="-2.545178"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.68491"
                                 y3="1.581762"
                                 z3="-0.872315"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.327093"
                                 y3="-1.099529"
                                 z3="-0.005563"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.277554"
                                 y3="1.76302"
                                 z3="-1.045202"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.899717"
                                 y3="2.114561"
                                 z3="-0.376541"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.011606"
                                 y3="2.533533"
                                 z3="-1.585952"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.144597"
                                 y3="-0.082972"
                                 z3="-2.868636"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.403408"
                                 y3="1.594916"
                                 z3="-0.20685"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.452474"
                                 y3="2.523272"
                                 z3="-1.003303"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.507768"
                                 y3="0.559375"
                                 z3="2.02574"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.995305"
                                 y3="1.872674"
                                 z3="1.355887"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9459,-.1262,-.6503;-2.3883,-1.0331,-.3797;-1.1378,.9023,1.3557;-.7748,-.2132,-2.5452;.6849,1.5818,-.8723;.3271,-1.0995,-.0056;-2.2776,1.763,-1.0452;-2.8997,2.1146,-.3765;-2.0116,2.5335,-1.586;.1446,-.083,-2.8686;1.4034,1.5949,-.2069;.4525,2.5233,-1.0033;-.5078,.5594,2.0257;-.9953,1.8727,1.3559;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70763268</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00184226</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">0.00072453</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">0.00184226</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072453</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03393617</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">0.01103013</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="Mo"
                                 id="a1"
                                 x3="-0.944089"
                                 y3="-0.125353"
                                 z3="-0.650555"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.389842"
                                 y3="-1.027175"
                                 z3="-0.381433"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.138859"
                                 y3="0.911213"
                                 z3="1.350915"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.771193"
                                 y3="-0.214109"
                                 z3="-2.546081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.68683"
                                 y3="1.582078"
                                 z3="-0.873897"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.326268"
                                 y3="-1.100993"
                                 z3="-0.004835"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.276657"
                                 y3="1.763405"
                                 z3="-1.043411"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.916616"
                                 y3="2.089062"
                                 z3="-0.378326"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.009833"
                                 y3="2.550777"
                                 z3="-1.558705"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.14882"
                                 y3="-0.090865"
                                 z3="-2.870096"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.398053"
                                 y3="1.604099"
                                 z3="-0.200775"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.457632"
                                 y3="2.521703"
                                 z3="-1.023405"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.535502"
                                 y3="0.551008"
                                 z3="2.035979"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.961369"
                                 y3="1.875504"
                                 z3="1.342399"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9441,-.1254,-.6506;-2.3898,-1.0272,-.3814;-1.1389,.9112,1.3509;-.7712,-.2141,-2.5461;.6868,1.5821,-.8739;.3263,-1.101,-.0048;-2.2767,1.7634,-1.0434;-2.9166,2.0891,-.3783;-2.0098,2.5508,-1.5587;.1488,-.0909,-2.8701;1.3981,1.6041,-.2008;.4576,2.5217,-1.0234;-.5355,.551,2.036;-.9614,1.8755,1.3424;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70766403</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169328</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">0.00057513</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">0.00169328</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057513</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06569906</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">0.01652609</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="Mo"
                                 id="a1"
                                 x3="-0.94477"
                                 y3="-0.125119"
                                 z3="-0.648689"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.390155"
                                 y3="-1.027841"
                                 z3="-0.382764"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.144495"
                                 y3="0.927556"
                                 z3="1.342628"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.76823"
                                 y3="-0.219624"
                                 z3="-2.54592"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.682107"
                                 y3="1.591315"
                                 z3="-0.880638"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.329238"
                                 y3="-1.094339"
                                 z3="-0.001191"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.276346"
                                 y3="1.757872"
                                 z3="-1.042918"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.926301"
                                 y3="2.065092"
                                 z3="-0.377891"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.000764"
                                 y3="2.560625"
                                 z3="-1.52905"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.150385"
                                 y3="-0.095182"
                                 z3="-2.872497"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.39397"
                                 y3="1.607144"
                                 z3="-0.207895"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.459128"
                                 y3="2.532174"
                                 z3="-1.031173"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.594454"
                                 y3="0.53526"
                                 z3="2.054187"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.89567"
                                 y3="1.87542"
                                 z3="1.321587"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9448,-.1251,-.6487;-2.3902,-1.0278,-.3828;-1.1445,.9276,1.3426;-.7682,-.2196,-2.5459;.6821,1.5913,-.8806;.3292,-1.0943,-.0012;-2.2763,1.7579,-1.0429;-2.9263,2.0651,-.3779;-2.0008,2.5606,-1.5291;.1504,-.0952,-2.8725;1.394,1.6071,-.2079;.4591,2.5322,-1.0312;-.5945,.5353,2.0542;-.8957,1.8754,1.3216;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70772347</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309892</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">0.00085852</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">0.00309892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085852</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06571801</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">0.01469837</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="Mo"
                                 id="a1"
                                 x3="-0.946931"
                                 y3="-0.122072"
                                 z3="-0.647929"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.389982"
                                 y3="-1.026385"
                                 z3="-0.376425"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.147852"
                                 y3="0.943329"
                                 z3="1.335939"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.76839"
                                 y3="-0.226728"
                                 z3="-2.545923"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.678213"
                                 y3="1.600307"
                                 z3="-0.881121"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.333308"
                                 y3="-1.082302"
                                 z3="0.000969"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.281147"
                                 y3="1.752141"
                                 z3="-1.049522"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.938879"
                                 y3="2.045383"
                                 z3="-0.385994"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.998942"
                                 y3="2.566322"
                                 z3="-1.512302"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.148898"
                                 y3="-0.096966"
                                 z3="-2.873769"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.393661"
                                 y3="1.605836"
                                 z3="-0.212447"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.465212"
                                 y3="2.543575"
                                 z3="-1.031233"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.643574"
                                 y3="0.517398"
                                 z3="2.062077"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.829952"
                                 y3="1.870516"
                                 z3="1.315456"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9469,-.1221,-.6479;-2.39,-1.0264,-.3764;-1.1479,.9433,1.3359;-.7684,-.2267,-2.5459;.6782,1.6003,-.8811;.3333,-1.0823,.001;-2.2811,1.7521,-1.0495;-2.9389,2.0454,-.386;-1.9989,2.5663,-1.5123;.1489,-.097,-2.8738;1.3937,1.6058,-.2124;.4652,2.5436,-1.0312;-.6436,.5174,2.0621;-.83,1.8705,1.3155;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70775036</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518978</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">0.00121002</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">0.00518978</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121002</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06977870</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">0.02572242</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="Mo"
                                 id="a1"
                                 x3="-0.955854"
                                 y3="-0.115036"
                                 z3="-0.644909"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3804"
                                 y3="-1.040544"
                                 z3="-0.351131"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.158493"
                                 y3="0.959039"
                                 z3="1.335117"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.778706"
                                 y3="-0.242361"
                                 z3="-2.541707"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.66319"
                                 y3="1.624857"
                                 z3="-0.882965"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.348637"
                                 y3="-1.043599"
                                 z3="0.004084"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.297169"
                                 y3="1.73532"
                                 z3="-1.073583"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.923652"
                                 y3="2.064236"
                                 z3="-0.397016"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.99505"
                                 y3="2.536279"
                                 z3="-1.547818"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.13229"
                                 y3="-0.079603"
                                 z3="-2.872748"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.415071"
                                 y3="1.57487"
                                 z3="-0.258261"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.471542"
                                 y3="2.579749"
                                 z3="-0.97867"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.707589"
                                 y3="0.481773"
                                 z3="2.064926"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.760173"
                                 y3="1.855373"
                                 z3="1.342454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9559,-.115,-.6449;-2.3804,-1.0405,-.3511;-1.1585,.959,1.3351;-.7787,-.2424,-2.5417;.6632,1.6249,-.883;.3486,-1.0436,.0041;-2.2972,1.7353,-1.0736;-2.9237,2.0642,-.397;-1.995,2.5363,-1.5478;.1323,-.0796,-2.8727;1.4151,1.5749,-.2583;.4715,2.5797,-.9787;-.7076,.4818,2.0649;-.7602,1.8554,1.3425;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70792933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00519085</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">0.00145817</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">0.00519085</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145817</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27190188</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">0.08458323</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="Mo"
                                 id="a1"
                                 x3="-0.973193"
                                 y3="-0.097507"
                                 z3="-0.630561"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.339816"
                                 y3="-1.084743"
                                 z3="-0.274967"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.197571"
                                 y3="1.012314"
                                 z3="1.329246"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.801939"
                                 y3="-0.282887"
                                 z3="-2.52197"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.609967"
                                 y3="1.709911"
                                 z3="-0.901566"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.399876"
                                 y3="-0.932025"
                                 z3="0.010883"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.327323"
                                 y3="1.684692"
                                 z3="-1.127157"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.836974"
                                 y3="2.117043"
                                 z3="-0.410665"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.960586"
                                 y3="2.443325"
                                 z3="-1.627747"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.08335"
                                 y3="-0.031911"
                                 z3="-2.868664"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.461287"
                                 y3="1.506392"
                                 z3="-0.464982"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.497138"
                                 y3="2.678924"
                                 z3="-0.830138"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.97949"
                                 y3="0.414676"
                                 z3="2.078736"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.561082"
                                 y3="1.752149"
                                 z3="1.437325"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH5MoO5.H2O/c2-1(3,4,5)6;/h2H,3-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1O3HHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.9732,-.0975,-.6306;-2.3398,-1.0847,-.275;-1.1976,1.0123,1.3292;-.8019,-.2829,-2.522;.61,1.7099,-.9016;.3999,-.932,.0109;-2.3273,1.6847,-1.1272;-2.837,2.117,-.4107;-1.9606,2.4433,-1.6277;.0833,-.0319,-2.8687;1.4613,1.5064,-.465;.4971,2.6789,-.8301;-.9795,.4147,2.0787;-.5611,1.7521,1.4373;/R:/0/N:1,4,3,7,2,6;5/E:(3,4)(5,6);/CRV:3.3,4.3,5.1,6.1;</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">-2.70796262</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01138943</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">0.00321324</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">0.01138943</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00321324</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06520238</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">0.02371502</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="Mo"
                                 id="a1"
                                 x3="-0.964105"
                                 y3="-0.101421"
                                 z3="-0.637485"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.345311"
                                 y3="-1.072333"
                                 z3="-0.291262"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.188125"
                                 y3="1.012646"
                                 z3="1.320667"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.79375"
                                 y3="-0.274319"
                                 z3="-2.52948"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.628079"
                                 y3="1.686448"
                                 z3="-0.901661"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.388937"
                                 y3="-0.965126"
                                 z3="0.005632"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.319762"
                                 y3="1.703973"
                                 z3="-1.115775"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.872017"
                                 y3="2.073927"
                                 z3="-0.395386"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.974401"
                                 y3="2.492514"
                                 z3="-1.58388"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.102131"
                                 y3="-0.058248"
                                 z3="-2.872485"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.45599"
                                 y3="1.536289"
                                 z3="-0.40242"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.490424"
                                 y3="2.654878"
                                 z3="-0.89534"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.965692"
                                 y3="0.432034"
                                 z3="2.081931"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.568754"
                                 y3="1.769091"
                                 z3="1.414719"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH5MoO5.H2O/c2-1(3,4,5)6;/h2H,3-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1O3HHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;/rC:-.9641,-.1014,-.6375;-2.3453,-1.0723,-.2913;-1.1881,1.0126,1.3207;-.7937,-.2743,-2.5295;.6281,1.6864,-.9017;.3889,-.9651,.0056;-2.3198,1.704,-1.1158;-2.872,2.0739,-.3954;-1.9744,2.4925,-1.5839;.1021,-.0582,-2.8725;1.456,1.5363,-.4024;.4904,2.6549,-.8953;-.9657,.432,2.0819;-.5688,1.7691,1.4147;/R:/0/N:1,4,3,7,2,6;5/E:(3,4)(5,6);/CRV:3.3,4.3,5.1,6.1;</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">-2.70828460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00763092</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">0.00211889</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">0.00763092</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211889</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13664285</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">0.03004551</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="Mo"
                                 id="a1"
                                 x3="-0.956903"
                                 y3="-0.096623"
                                 z3="-0.637727"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.325586"
                                 y3="-1.073338"
                                 z3="-0.259212"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.190724"
                                 y3="1.041286"
                                 z3="1.307016"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.800324"
                                 y3="-0.280876"
                                 z3="-2.528957"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.622447"
                                 y3="1.701431"
                                 z3="-0.90286"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.408672"
                                 y3="-0.948688"
                                 z3="-0.005986"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.322069"
                                 y3="1.702692"
                                 z3="-1.130058"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.853608"
                                 y3="2.049663"
                                 z3="-0.382751"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.977131"
                                 y3="2.501959"
                                 z3="-1.579692"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.094577"
                                 y3="-0.072769"
                                 z3="-2.879494"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.468346"
                                 y3="1.548019"
                                 z3="-0.435233"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.490802"
                                 y3="2.670623"
                                 z3="-0.892985"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.102334"
                                 y3="0.438841"
                                 z3="2.078739"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.482521"
                                 y3="1.708133"
                                 z3="1.446974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9569,-.0966,-.6377;-2.3256,-1.0733,-.2592;-1.1907,1.0413,1.307;-.8003,-.2809,-2.529;.6224,1.7014,-.9029;.4087,-.9487,-.006;-2.3221,1.7027,-1.1301;-2.8536,2.0497,-.3828;-1.9771,2.502,-1.5797;.0946,-.0728,-2.8795;1.4683,1.548,-.4352;.4908,2.6706,-.893;-1.1023,.4388,2.0787;-.4825,1.7081,1.447;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70850309</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00889627</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">0.00200517</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">0.00889627</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200517</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28963210</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">0.07552577</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="Mo"
                                 id="a1"
                                 x3="-0.931725"
                                 y3="-0.093469"
                                 z3="-0.634159"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.245463"
                                 y3="-1.105725"
                                 z3="-0.162856"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.188217"
                                 y3="1.078102"
                                 z3="1.29032"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.847284"
                                 y3="-0.27661"
                                 z3="-2.527171"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.603715"
                                 y3="1.731977"
                                 z3="-0.8797"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.479347"
                                 y3="-0.909953"
                                 z3="-0.061367"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.33594"
                                 y3="1.697677"
                                 z3="-1.160298"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.696591"
                                 y3="2.090257"
                                 z3="-0.337202"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.005119"
                                 y3="2.449823"
                                 z3="-1.692345"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.03911"
                                 y3="-0.092465"
                                 z3="-2.910685"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.509736"
                                 y3="1.563452"
                                 z3="-0.547588"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.461958"
                                 y3="2.694576"
                                 z3="-0.776315"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.391966"
                                 y3="0.491601"
                                 z3="2.050247"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.377917"
                                 y3="1.57111"
                                 z3="1.546895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9317,-.0935,-.6342;-2.2455,-1.1057,-.1629;-1.1882,1.0781,1.2903;-.8473,-.2766,-2.5272;.6037,1.732,-.8797;.4793,-.91,-.0614;-2.3359,1.6977,-1.1603;-2.6966,2.0903,-.3372;-2.0051,2.4498,-1.6923;.0391,-.0925,-2.9107;1.5097,1.5635,-.5476;.462,2.6946,-.7763;-1.392,.4916,2.0502;-.3779,1.5711,1.5469;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70901051</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00952300</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">0.00264474</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">0.00952300</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264474</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17528818</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">0.06110412</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="Mo"
                                 id="a1"
                                 x3="-0.92422"
                                 y3="-0.139205"
                                 z3="-0.661412"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.30114"
                                 y3="-1.031762"
                                 z3="-0.108189"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.125208"
                                 y3="1.018818"
                                 z3="1.279441"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.840313"
                                 y3="-0.315252"
                                 z3="-2.556163"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.501031"
                                 y3="1.781632"
                                 z3="-0.848562"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.453592"
                                 y3="-1.006528"
                                 z3="-0.079603"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.253553"
                                 y3="1.713529"
                                 z3="-1.162715"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.60448"
                                 y3="2.1524"
                                 z3="-0.357615"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.901885"
                                 y3="2.435144"
                                 z3="-1.725197"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.052046"
                                 y3="-0.160881"
                                 z3="-2.939704"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.402414"
                                 y3="1.672634"
                                 z3="-0.474523"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.28667"
                                 y3="2.731922"
                                 z3="-0.736126"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.329147"
                                 y3="0.465488"
                                 z3="2.065645"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.342164"
                                 y3="1.572414"
                                 z3="1.502497"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9242,-.1392,-.6614;-2.3011,-1.0318,-.1082;-1.1252,1.0188,1.2794;-.8403,-.3153,-2.5562;.501,1.7816,-.8486;.4536,-1.0065,-.0796;-2.2536,1.7135,-1.1627;-2.6045,2.1524,-.3576;-1.9019,2.4351,-1.7252;.052,-.1609,-2.9397;1.4024,1.6726,-.4745;.2867,2.7319,-.7361;-1.3291,.4655,2.0656;-.3422,1.5724,1.5025;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70716460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01424884</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">0.00501615</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">0.01424884</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00501615</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03675574</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">0.01395965</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="Mo"
                                 id="a1"
                                 x3="-0.922497"
                                 y3="-0.129817"
                                 z3="-0.658989"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.294561"
                                 y3="-1.035351"
                                 z3="-0.133499"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.130568"
                                 y3="1.030014"
                                 z3="1.282246"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.841628"
                                 y3="-0.312583"
                                 z3="-2.552942"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.528335"
                                 y3="1.767906"
                                 z3="-0.846382"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.462697"
                                 y3="-0.984737"
                                 z3="-0.082292"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.277957"
                                 y3="1.709086"
                                 z3="-1.15983"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.633821"
                                 y3="2.144841"
                                 z3="-0.356698"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.936047"
                                 y3="2.4340"
                                 z3="-1.721835"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.048283"
                                 y3="-0.15804"
                                 z3="-2.9411"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.427275"
                                 y3="1.650927"
                                 z3="-0.474649"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.323425"
                                 y3="2.718088"
                                 z3="-0.734909"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.328292"
                                 y3="0.476442"
                                 z3="2.067645"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.351002"
                                 y3="1.579578"
                                 z3="1.511009"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9225,-.1298,-.659;-2.2946,-1.0354,-.1335;-1.1306,1.03,1.2822;-.8416,-.3126,-2.5529;.5283,1.7679,-.8464;.4627,-.9847,-.0823;-2.278,1.7091,-1.1598;-2.6338,2.1448,-.3567;-1.936,2.434,-1.7218;.0483,-.158,-2.9411;1.4273,1.6509,-.4746;.3234,2.7181,-.7349;-1.3283,.4764,2.0676;-.351,1.5796,1.511;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70823533</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01522760</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">0.00386727</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">0.01522760</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00386727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02496903</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">0.01079549</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="Mo"
                                 id="a1"
                                 x3="-0.919912"
                                 y3="-0.119963"
                                 z3="-0.656102"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.28867"
                                 y3="-1.043251"
                                 z3="-0.154117"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.138575"
                                 y3="1.040598"
                                 z3="1.285267"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.843451"
                                 y3="-0.309888"
                                 z3="-2.550154"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.54869"
                                 y3="1.755911"
                                 z3="-0.845858"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.472611"
                                 y3="-0.966437"
                                 z3="-0.082452"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.295504"
                                 y3="1.705779"
                                 z3="-1.156961"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.655993"
                                 y3="2.14109"
                                 z3="-0.355908"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.959163"
                                 y3="2.434044"
                                 z3="-1.718987"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.043715"
                                 y3="-0.155597"
                                 z3="-2.944306"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.447244"
                                 y3="1.632067"
                                 z3="-0.475767"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.348394"
                                 y3="2.707655"
                                 z3="-0.735153"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.330002"
                                 y3="0.484835"
                                 z3="2.070636"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.355741"
                                 y3="1.583508"
                                 z3="1.517637"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9199,-.12,-.6561;-2.2887,-1.0433,-.1541;-1.1386,1.0406,1.2853;-.8435,-.3099,-2.5502;.5487,1.7559,-.8459;.4726,-.9664,-.0825;-2.2955,1.7058,-1.157;-2.656,2.1411,-.3559;-1.9592,2.434,-1.719;.0437,-.1556,-2.9443;1.4472,1.6321,-.4758;.3484,2.7077,-.7352;-1.33,.4848,2.0706;-.3557,1.5835,1.5176;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70886278</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01269509</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">0.00305281</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">0.01269509</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00305281</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01652979</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">0.00777736</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="Mo"
                                 id="a1"
                                 x3="-0.917083"
                                 y3="-0.108861"
                                 z3="-0.6505"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.276485"
                                 y3="-1.047426"
                                 z3="-0.165391"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.148216"
                                 y3="1.050032"
                                 z3="1.289233"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.845055"
                                 y3="-0.302134"
                                 z3="-2.544227"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.560756"
                                 y3="1.744644"
                                 z3="-0.848852"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.475706"
                                 y3="-0.954656"
                                 z3="-0.078205"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.30545"
                                 y3="1.705733"
                                 z3="-1.15817"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.663197"
                                 y3="2.135165"
                                 z3="-0.35382"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.975693"
                                 y3="2.435731"
                                 z3="-1.720405"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.040945"
                                 y3="-0.148323"
                                 z3="-2.940848"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.45916"
                                 y3="1.618168"
                                 z3="-0.483225"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.361303"
                                 y3="2.695347"
                                 z3="-0.739955"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.333856"
                                 y3="0.48475"
                                 z3="2.068628"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.359191"
                                 y3="1.582183"
                                 z3="1.523511"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9171,-.1089,-.6505;-2.2765,-1.0474,-.1654;-1.1482,1.05,1.2892;-.8451,-.3021,-2.5442;.5608,1.7446,-.8489;.4757,-.9547,-.0782;-2.3054,1.7057,-1.1582;-2.6632,2.1352,-.3538;-1.9757,2.4357,-1.7204;.0409,-.1483,-2.9408;1.4592,1.6182,-.4832;.3613,2.6953,-.74;-1.3339,.4848,2.0686;-.3592,1.5822,1.5235;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70922245</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01206346</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">0.00312244</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">0.01206346</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00312244</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01561152</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">0.00596687</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="Mo"
                                 id="a1"
                                 x3="-0.911543"
                                 y3="-0.10313"
                                 z3="-0.648743"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.27542"
                                 y3="-1.054764"
                                 z3="-0.177843"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.157711"
                                 y3="1.054161"
                                 z3="1.292539"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.845835"
                                 y3="-0.301094"
                                 z3="-2.543834"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.565348"
                                 y3="1.737336"
                                 z3="-0.849944"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.486179"
                                 y3="-0.943688"
                                 z3="-0.077724"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.309018"
                                 y3="1.703542"
                                 z3="-1.149916"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.672056"
                                 y3="2.150777"
                                 z3="-0.355807"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.978789"
                                 y3="2.42893"
                                 z3="-1.719443"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.037166"
                                 y3="-0.150458"
                                 z3="-2.948814"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.464906"
                                 y3="1.611672"
                                 z3="-0.482341"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.366057"
                                 y3="2.690018"
                                 z3="-0.744506"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.3324"
                                 y3="0.486123"
                                 z3="2.074875"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.36324"
                                 y3="1.580928"
                                 z3="1.529274"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9115,-.1031,-.6487;-2.2754,-1.0548,-.1778;-1.1577,1.0542,1.2925;-.8458,-.3011,-2.5438;.5653,1.7373,-.8499;.4862,-.9437,-.0777;-2.309,1.7035,-1.1499;-2.6721,2.1508,-.3558;-1.9788,2.4289,-1.7194;.0372,-.1505,-2.9488;1.4649,1.6117,-.4823;.3661,2.69,-.7445;-1.3324,.4861,2.0749;-.3632,1.5809,1.5293;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70943549</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00610881</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">0.00161269</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">0.00610881</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161269</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01770497</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">0.00524490</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="Mo"
                                 id="a1"
                                 x3="-0.910877"
                                 y3="-0.102307"
                                 z3="-0.648508"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.270816"
                                 y3="-1.060121"
                                 z3="-0.181272"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.162417"
                                 y3="1.052482"
                                 z3="1.293852"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.850483"
                                 y3="-0.297167"
                                 z3="-2.543851"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.567926"
                                 y3="1.739044"
                                 z3="-0.849388"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.489658"
                                 y3="-0.939858"
                                 z3="-0.080445"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.31034"
                                 y3="1.704797"
                                 z3="-1.145835"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.654351"
                                 y3="2.162769"
                                 z3="-0.349987"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.986467"
                                 y3="2.420291"
                                 z3="-1.731707"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.033601"
                                 y3="-0.159236"
                                 z3="-2.950768"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.466751"
                                 y3="1.616084"
                                 z3="-0.479371"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.364956"
                                 y3="2.690849"
                                 z3="-0.742026"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.336913"
                                 y3="0.486225"
                                 z3="2.077018"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.366585"
                                 y3="1.576503"
                                 z3="1.530063"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9109,-.1023,-.6485;-2.2708,-1.0601,-.1813;-1.1624,1.0525,1.2939;-.8505,-.2972,-2.5439;.5679,1.739,-.8494;.4897,-.9399,-.0804;-2.3103,1.7048,-1.1458;-2.6544,2.1628,-.35;-1.9865,2.4203,-1.7317;.0336,-.1592,-2.9508;1.4668,1.6161,-.4794;.365,2.6908,-.742;-1.3369,.4862,2.077;-.3666,1.5765,1.5301;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70953571</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00517278</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">0.00138557</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">0.00517278</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138557</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03234034</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">0.01119995</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="Mo"
                                 id="a1"
                                 x3="-0.905467"
                                 y3="-0.097007"
                                 z3="-0.643176"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.258011"
                                 y3="-1.06375"
                                 z3="-0.180904"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.168689"
                                 y3="1.051595"
                                 z3="1.299442"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.858366"
                                 y3="-0.288909"
                                 z3="-2.539811"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.566359"
                                 y3="1.740578"
                                 z3="-0.851073"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.496105"
                                 y3="-0.936078"
                                 z3="-0.080938"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.309044"
                                 y3="1.706873"
                                 z3="-1.140438"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.622932"
                                 y3="2.195109"
                                 z3="-0.349727"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.996982"
                                 y3="2.399693"
                                 z3="-1.758547"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.026011"
                                 y3="-0.166732"
                                 z3="-2.950997"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.466601"
                                 y3="1.626991"
                                 z3="-0.483471"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.354359"
                                 y3="2.689688"
                                 z3="-0.742974"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.352205"
                                 y3="0.476346"
                                 z3="2.073987"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.364095"
                                 y3="1.555956"
                                 z3="1.546401"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.9055,-.097,-.6432;-2.258,-1.0637,-.1809;-1.1687,1.0516,1.2994;-.8584,-.2889,-2.5398;.5664,1.7406,-.8511;.4961,-.9361,-.0809;-2.309,1.7069,-1.1404;-2.6229,2.1951,-.3497;-1.997,2.3997,-1.7585;.026,-.1667,-2.951;1.4666,1.627,-.4835;.3544,2.6897,-.743;-1.3522,.4763,2.074;-.3641,1.556,1.5464;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.70976868</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299210</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">0.00092700</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">0.00299210</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092700</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06722235</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">0.02325430</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="Mo"
                                 id="a1"
                                 x3="-0.892609"
                                 y3="-0.092714"
                                 z3="-0.635613"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.237365"
                                 y3="-1.068055"
                                 z3="-0.172458"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.169393"
                                 y3="1.046728"
                                 z3="1.306847"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.874335"
                                 y3="-0.272745"
                                 z3="-2.534592"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.563496"
                                 y3="1.740474"
                                 z3="-0.84635"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.509931"
                                 y3="-0.93919"
                                 z3="-0.089157"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.305284"
                                 y3="1.714294"
                                 z3="-1.130026"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.556747"
                                 y3="2.262331"
                                 z3="-0.35685"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.027934"
                                 y3="2.352815"
                                 z3="-1.818717"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.009233"
                                 y3="-0.175552"
                                 z3="-2.95391"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.468425"
                                 y3="1.652262"
                                 z3="-0.483146"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.325341"
                                 y3="2.682432"
                                 z3="-0.734888"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.380125"
                                 y3="0.460495"
                                 z3="2.065811"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.35899"
                                 y3="1.526778"
                                 z3="1.580822"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8926,-.0927,-.6356;-2.2374,-1.0681,-.1725;-1.1694,1.0467,1.3068;-.8743,-.2727,-2.5346;.5635,1.7405,-.8464;.5099,-.9392,-.0892;-2.3053,1.7143,-1.13;-2.5567,2.2623,-.3569;-2.0279,2.3528,-1.8187;.0092,-.1756,-2.9539;1.4684,1.6523,-.4831;.3253,2.6824,-.7349;-1.3801,.4605,2.0658;-.359,1.5268,1.5808;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71007427</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309921</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">0.00081941</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">0.00309921</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081941</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15779400</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">0.04403590</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="Mo"
                                 id="a1"
                                 x3="-0.873112"
                                 y3="-0.084035"
                                 z3="-0.627281"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.192902"
                                 y3="-1.079651"
                                 z3="-0.136612"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.154672"
                                 y3="1.063089"
                                 z3="1.311583"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.894173"
                                 y3="-0.271278"
                                 z3="-2.526509"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.557479"
                                 y3="1.75773"
                                 z3="-0.85058"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.551955"
                                 y3="-0.914243"
                                 z3="-0.115543"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.309262"
                                 y3="1.710119"
                                 z3="-1.121246"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.488019"
                                 y3="2.308196"
                                 z3="-0.365743"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.053495"
                                 y3="2.305241"
                                 z3="-1.856348"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.018818"
                                 y3="-0.182531"
                                 z3="-2.964215"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.481124"
                                 y3="1.668673"
                                 z3="-0.539573"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.318898"
                                 y3="2.697255"
                                 z3="-0.717989"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.537919"
                                 y3="0.508881"
                                 z3="2.025219"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.313441"
                                 y3="1.402909"
                                 z3="1.682611"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8731,-.084,-.6273;-2.1929,-1.0797,-.1366;-1.1547,1.0631,1.3116;-.8942,-.2713,-2.5265;.5575,1.7577,-.8506;.552,-.9142,-.1155;-2.3093,1.7101,-1.1212;-2.488,2.3082,-.3657;-2.0535,2.3052,-1.8563;-.0188,-.1825,-2.9642;1.4811,1.6687,-.5396;.3189,2.6973,-.718;-1.5379,.5089,2.0252;-.3134,1.4029,1.6826;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71036719</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298065</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">0.00114534</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">0.00298065</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114534</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06429170</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">0.02079936</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="Mo"
                                 id="a1"
                                 x3="-0.872807"
                                 y3="-0.086683"
                                 z3="-0.623696"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.196808"
                                 y3="-1.08298"
                                 z3="-0.144321"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.155891"
                                 y3="1.044817"
                                 z3="1.32097"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.898891"
                                 y3="-0.254721"
                                 z3="-2.524544"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.554071"
                                 y3="1.759324"
                                 z3="-0.850773"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.546333"
                                 y3="-0.926343"
                                 z3="-0.113052"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.300215"
                                 y3="1.720176"
                                 z3="-1.103351"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.431385"
                                 y3="2.372487"
                                 z3="-0.38454"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.087253"
                                 y3="2.250507"
                                 z3="-1.899039"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.020584"
                                 y3="-0.17812"
                                 z3="-2.958919"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.474404"
                                 y3="1.684784"
                                 z3="-0.525953"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.300646"
                                 y3="2.694624"
                                 z3="-0.716003"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.513578"
                                 y3="0.475994"
                                 z3="2.036073"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.324398"
                                 y3="1.416487"
                                 z3="1.684923"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8728,-.0867,-.6237;-2.1968,-1.083,-.1443;-1.1559,1.0448,1.321;-.8989,-.2547,-2.5245;.5541,1.7593,-.8508;.5463,-.9263,-.1131;-2.3002,1.7202,-1.1034;-2.4314,2.3725,-.3845;-2.0873,2.2505,-1.899;-.0206,-.1781,-2.9589;1.4744,1.6848,-.526;.3006,2.6946,-.716;-1.5136,.476,2.0361;-.3244,1.4165,1.6849;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71046299</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289111</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">0.00094807</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">0.00289111</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094807</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01502461</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">0.00442396</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="Mo"
                                 id="a1"
                                 x3="-0.873756"
                                 y3="-0.084181"
                                 z3="-0.625842"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.197457"
                                 y3="-1.079539"
                                 z3="-0.143116"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.154318"
                                 y3="1.04669"
                                 z3="1.320156"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.899304"
                                 y3="-0.253458"
                                 z3="-2.526691"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.55824"
                                 y3="1.755816"
                                 z3="-0.845929"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.545784"
                                 y3="-0.922534"
                                 z3="-0.114189"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.302643"
                                 y3="1.720655"
                                 z3="-1.101547"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.435896"
                                 y3="2.378049"
                                 z3="-0.387668"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.099765"
                                 y3="2.242872"
                                 z3="-1.904942"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.020425"
                                 y3="-0.176842"
                                 z3="-2.959907"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.474933"
                                 y3="1.680877"
                                 z3="-0.510929"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.305498"
                                 y3="2.692171"
                                 z3="-0.718721"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.504909"
                                 y3="0.471314"
                                 z3="2.033678"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.322335"
                                 y3="1.418465"
                                 z3="1.683421"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8738,-.0842,-.6258;-2.1975,-1.0795,-.1431;-1.1543,1.0467,1.3202;-.8993,-.2535,-2.5267;.5582,1.7558,-.8459;.5458,-.9225,-.1142;-2.3026,1.7207,-1.1015;-2.4359,2.378,-.3877;-2.0998,2.2429,-1.9049;-.0204,-.1768,-2.9599;1.4749,1.6809,-.5109;.3055,2.6922,-.7187;-1.5049,.4713,2.0337;-.3223,1.4185,1.6834;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71050621</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267493</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">0.00083480</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">0.00267493</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083480</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03695112</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">0.01485604</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="Mo"
                                 id="a1"
                                 x3="-0.875516"
                                 y3="-0.081421"
                                 z3="-0.626775"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.203015"
                                 y3="-1.073094"
                                 z3="-0.14272"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.137684"
                                 y3="1.047229"
                                 z3="1.322048"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.894492"
                                 y3="-0.248302"
                                 z3="-2.528584"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.564506"
                                 y3="1.752678"
                                 z3="-0.850034"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.543219"
                                 y3="-0.920051"
                                 z3="-0.111741"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.301299"
                                 y3="1.719825"
                                 z3="-1.085891"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.433641"
                                 y3="2.402637"
                                 z3="-0.396512"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.13624"
                                 y3="2.205979"
                                 z3="-1.919404"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.014366"
                                 y3="-0.153309"
                                 z3="-2.955538"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.466804"
                                 y3="1.676643"
                                 z3="-0.477404"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.314843"
                                 y3="2.693557"
                                 z3="-0.755672"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.517169"
                                 y3="0.474144"
                                 z3="2.023078"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.302307"
                                 y3="1.39384"
                                 z3="1.702923"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8755,-.0814,-.6268;-2.203,-1.0731,-.1427;-1.1377,1.0472,1.322;-.8945,-.2483,-2.5286;.5645,1.7527,-.85;.5432,-.9201,-.1117;-2.3013,1.7198,-1.0859;-2.4336,2.4026,-.3965;-2.1362,2.206,-1.9194;-.0144,-.1533,-2.9555;1.4668,1.6766,-.4774;.3148,2.6936,-.7557;-1.5172,.4741,2.0231;-.3023,1.3938,1.7029;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71062240</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265205</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">0.00066094</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">0.00265205</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066094</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01765349</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">0.00609817</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="Mo"
                                 id="a1"
                                 x3="-0.874886"
                                 y3="-0.082385"
                                 z3="-0.627064"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.202291"
                                 y3="-1.072983"
                                 z3="-0.140375"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.131704"
                                 y3="1.050985"
                                 z3="1.319168"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.893703"
                                 y3="-0.248623"
                                 z3="-2.528804"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.569343"
                                 y3="1.748775"
                                 z3="-0.851073"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.544954"
                                 y3="-0.9199"
                                 z3="-0.11243"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.300456"
                                 y3="1.717213"
                                 z3="-1.085592"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.438287"
                                 y3="2.394863"
                                 z3="-0.392328"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.143403"
                                 y3="2.208486"
                                 z3="-1.917633"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.0150"
                                 y3="-0.143413"
                                 z3="-2.956593"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.464498"
                                 y3="1.676834"
                                 z3="-0.46132"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.317408"
                                 y3="2.690832"
                                 z3="-0.773325"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.529378"
                                 y3="0.487755"
                                 z3="2.018185"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.293451"
                                 y3="1.381913"
                                 z3="1.70696"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8749,-.0824,-.6271;-2.2023,-1.073,-.1404;-1.1317,1.051,1.3192;-.8937,-.2486,-2.5288;.5693,1.7488,-.8511;.545,-.9199,-.1124;-2.3005,1.7172,-1.0856;-2.4383,2.3949,-.3923;-2.1434,2.2085,-1.9176;-.015,-.1434,-2.9566;1.4645,1.6768,-.4613;.3174,2.6908,-.7733;-1.5294,.4878,2.0182;-.2935,1.3819,1.707;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71064906</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00206423</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">0.00053094</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">0.00206423</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053094</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01395242</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">0.00426968</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="Mo"
                                 id="a1"
                                 x3="-0.876022"
                                 y3="-0.084818"
                                 z3="-0.626708"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.202456"
                                 y3="-1.075644"
                                 z3="-0.138128"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.12864"
                                 y3="1.053787"
                                 z3="1.315509"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.893365"
                                 y3="-0.250282"
                                 z3="-2.528229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.572733"
                                 y3="1.746554"
                                 z3="-0.852253"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.54567"
                                 y3="-0.919533"
                                 z3="-0.111619"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.299867"
                                 y3="1.713379"
                                 z3="-1.08609"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.437675"
                                 y3="2.387355"
                                 z3="-0.389233"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.148126"
                                 y3="2.209117"
                                 z3="-1.916599"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.016845"
                                 y3="-0.12946"
                                 z3="-2.956699"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.463855"
                                 y3="1.675006"
                                 z3="-0.453647"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.320766"
                                 y3="2.689204"
                                 z3="-0.779992"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.537704"
                                 y3="0.499376"
                                 z3="2.015027"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.28868"
                                 y3="1.376313"
                                 z3="1.706438"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.876,-.0848,-.6267;-2.2025,-1.0756,-.1381;-1.1286,1.0538,1.3155;-.8934,-.2503,-2.5282;.5727,1.7466,-.8523;.5457,-.9195,-.1116;-2.2999,1.7134,-1.0861;-2.4377,2.3874,-.3892;-2.1481,2.2091,-1.9166;-.0168,-.1295,-2.9567;1.4639,1.675,-.4536;.3208,2.6892,-.78;-1.5377,.4994,2.015;-.2887,1.3763,1.7064;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71065782</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122214</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">0.00045968</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">0.00122214</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045968</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01553896</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">0.00524924</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="Mo"
                                 id="a1"
                                 x3="-0.875556"
                                 y3="-0.086687"
                                 z3="-0.624956"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.198477"
                                 y3="-1.080698"
                                 z3="-0.134013"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.127238"
                                 y3="1.055646"
                                 z3="1.313673"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.895577"
                                 y3="-0.251097"
                                 z3="-2.526386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.573182"
                                 y3="1.747296"
                                 z3="-0.85357"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.549445"
                                 y3="-0.917817"
                                 z3="-0.112709"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.298701"
                                 y3="1.71066"
                                 z3="-1.085104"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.424173"
                                 y3="2.389923"
                                 z3="-0.391035"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.153896"
                                 y3="2.201634"
                                 z3="-1.919901"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.02189"
                                 y3="-0.118289"
                                 z3="-2.9572"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.465633"
                                 y3="1.674822"
                                 z3="-0.458296"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.320239"
                                 y3="2.689296"
                                 z3="-0.775461"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.553243"
                                 y3="0.510502"
                                 z3="2.01026"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.286103"
                                 y3="1.365161"
                                 z3="1.712472"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8756,-.0867,-.625;-2.1985,-1.0807,-.134;-1.1272,1.0556,1.3137;-.8956,-.2511,-2.5264;.5732,1.7473,-.8536;.5494,-.9178,-.1127;-2.2987,1.7107,-1.0851;-2.4242,2.3899,-.391;-2.1539,2.2016,-1.9199;-.0219,-.1183,-2.9572;1.4656,1.6748,-.4583;.3202,2.6893,-.7755;-1.5532,.5105,2.0103;-.2861,1.3652,1.7125;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71066167</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140096</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">0.00040837</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">0.00140096</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040837</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01845531</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">0.00568083</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="Mo"
                                 id="a1"
                                 x3="-0.879113"
                                 y3="-0.091854"
                                 z3="-0.623577"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.202509"
                                 y3="-1.087237"
                                 z3="-0.137626"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.130667"
                                 y3="1.052823"
                                 z3="1.311384"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.893714"
                                 y3="-0.25332"
                                 z3="-2.525065"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.572049"
                                 y3="1.744768"
                                 z3="-0.855879"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.544764"
                                 y3="-0.922149"
                                 z3="-0.106513"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.293753"
                                 y3="1.708785"
                                 z3="-1.083576"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.41343"
                                 y3="2.391798"
                                 z3="-0.392031"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.154095"
                                 y3="2.197738"
                                 z3="-1.920606"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.023333"
                                 y3="-0.099833"
                                 z3="-2.955596"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.463497"
                                 y3="1.67487"
                                 z3="-0.457524"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.317409"
                                 y3="2.685687"
                                 z3="-0.771238"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.543182"
                                 y3="0.509154"
                                 z3="2.017167"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.290281"
                                 y3="1.379125"
                                 z3="1.698456"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8791,-.0919,-.6236;-2.2025,-1.0872,-.1376;-1.1307,1.0528,1.3114;-.8937,-.2533,-2.5251;.572,1.7448,-.8559;.5448,-.9221,-.1065;-2.2938,1.7088,-1.0836;-2.4134,2.3918,-.392;-2.1541,2.1977,-1.9206;-.0233,-.0998,-2.9556;1.4635,1.6749,-.4575;.3174,2.6857,-.7712;-1.5432,.5092,2.0172;-.2903,1.3791,1.6985;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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">-2.71064009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179192</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">0.00041784</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">0.00179192</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041784</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00513404</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">0.00181935</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="Mo"
                                 id="a1"
                                 x3="-0.877562"
                                 y3="-0.089744"
                                 z3="-0.623487"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.199987"
                                 y3="-1.086498"
                                 z3="-0.137609"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.130175"
                                 y3="1.053595"
                                 z3="1.312873"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.893478"
                                 y3="-0.252136"
                                 z3="-2.525145"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.573316"
                                 y3="1.742258"
                                 z3="-0.855997"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.545755"
                                 y3="-0.921285"
                                 z3="-0.106985"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.293237"
                                 y3="1.710835"
                                 z3="-1.08243"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.415795"
                                 y3="2.395452"
                                 z3="-0.393086"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.157512"
                                 y3="2.197093"
                                 z3="-1.921522"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.023041"
                                 y3="-0.100976"
                                 z3="-2.95629"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.463354"
                                 y3="1.674209"
                                 z3="-0.454149"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.315851"
                                 y3="2.682933"
                                 z3="-0.776372"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.544199"
                                 y3="0.507754"
                                 z3="2.016026"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.289646"
                                 y3="1.376863"
                                 z3="1.701947"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="H7MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8776,-.0897,-.6235;-2.2,-1.0865,-.1376;-1.1302,1.0536,1.3129;-.8935,-.2521,-2.5251;.5733,1.7423,-.856;.5458,-.9213,-.107;-2.2932,1.7108,-1.0824;-2.4158,2.3955,-.3931;-2.1575,2.1971,-1.9215;-.023,-.101,-2.9563;1.4634,1.6742,-.4541;.3159,2.6829,-.7764;-1.5442,.5078,2.016;-.2896,1.3769,1.7019;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.71065375</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095417</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">0.00029473</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">0.00095417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029473</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00658184</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">0.00245091</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="14">Mo O O O O O O H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">1024.2375 1088.4011 1118.2465</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">41.798</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">28.613</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">37.259</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">107.670</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">62.022</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">63.799</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">35.916</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">41.878</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">2.424950</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="36">-213.785 -107.713 77.693 98.486 116.812 142.248 158.449 176.332 180.289 221.332 238.484 248.109 268.629 288.260 298.721 324.662 346.981 384.761 471.626 533.862 556.572 641.318 648.214 752.419 915.843 929.301 1537.487 1546.626 1549.213 3584.841 3600.110 3607.720 3614.481 3664.186 3693.814 3699.207</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">Mo O O O O O O H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.002 0.000 0.001 -0.001 -0.002 -0.004 -0.032 -0.021 0.001 0.004 0.004 0.000 0.004 -0.007 0.026 -0.007 -0.009 -0.003 0.010 0.005 -0.008 -0.079 -0.049 0.029 0.029 0.065 0.030 0.007 0.004 0.007 0.030 0.037 -0.026 0.055 0.025 -0.194 0.605 -0.213 0.229 -0.084 0.569 -0.378 -0.002 -0.001 0.010 0.014 -0.039 -0.030 -0.012 -0.001 -0.014 -0.018 0.035 0.005 0.021 -0.025 0.005 0.004 0.001 -0.003 0.008 0.017 0.028 0.367 0.377 -0.268 -0.341 -0.434 -0.289 -0.044 0.171 -0.000 -0.031 0.160 0.149 -0.023 -0.002 -0.418 -0.014 0.013 -0.005 -0.016 0.015 -0.020 -0.008 -0.004 -0.007 -0.060 0.002 -0.142 0.073 0.010 0.013 0.157 0.002 -0.006 0.001 -0.030 -0.190 -0.061 0.021 0.183 -0.061 -0.007 0.175 -0.050 -0.199 0.369 -0.099 0.231 0.306 0.149 0.244 0.062 -0.070 0.200 0.005 -0.101 -0.026 -0.576 0.060 0.017 0.011 0.123 -0.096 -0.007 -0.036 -0.006 0.009 0.050 -0.143 -0.044 -0.028 0.043 -0.037 0.003 0.024 0.005 0.072 -0.008 -0.036 0.025 0.103 0.026 0.037 0.012 0.039 0.210 0.051 0.032 0.140 -0.028 0.032 -0.040 0.276 0.007 0.240 -0.421 -0.481 0.419 0.053 0.368 0.021 0.071 0.014 0.008 0.044 -0.112 0.003 0.008 -0.036 0.064 -0.024 0.071 -0.190 -0.061 0.034 -0.093 -0.152 -0.018 0.040 -0.041 -0.015 0.051 0.124 0.018 0.139 0.103 0.103 0.193 -0.079 0.295 0.126 0.314 0.223 -0.122 -0.199 -0.092 -0.090 0.136 0.301 -0.025 -0.023 -0.440 -0.242 -0.143 -0.062 -0.266 -0.028 0.171 -0.017 0.008 -0.016 -0.032 0.026 -0.022 0.102 -0.139 0.115 0.051 -0.147 -0.006 -0.160 0.108 -0.019 -0.021 0.059 0.079 0.124 0.070 -0.024 0.315 0.319 -0.238 0.022 -0.236 -0.218 0.035 -0.084 -0.016 -0.006 0.003 -0.377 -0.128 0.089 0.311 0.279 -0.281 0.109 0.169 -0.177 0.001 -0.011 0.005 -0.072 -0.005 0.045 0.020 0.103 0.135 -0.059 0.035 -0.172 -0.056 0.042 0.001 0.282 -0.027 0.057 0.051 -0.121 -0.074 0.175 0.347 0.035 0.151 -0.391 -0.195 0.060 0.066 -0.378 -0.064 0.063 -0.148 0.206 0.227 0.058 0.202 0.137 0.208 0.018 0.185 0.066 -0.180 0.064 -0.009 0.003 -0.031 0.105 -0.033 -0.165 0.040 -0.063 -0.016 -0.028 0.008 -0.118 0.003 -0.056 -0.005 -0.138 -0.001 -0.038 0.058 0.138 0.264 0.179 0.069 -0.259 -0.088 0.018 -0.062 0.066 -0.053 0.102 -0.200 -0.573 -0.018 -0.009 0.408 -0.113 0.021 -0.048 -0.264 0.254 -0.026 0.014 0.057 -0.010 -0.007 0.105 0.028 -0.066 -0.164 0.128 -0.001 -0.035 -0.005 0.155 -0.106 -0.085 -0.006 0.048 0.036 -0.165 -0.117 -0.026 -0.138 0.043 -0.180 -0.267 -0.297 -0.148 -0.005 -0.086 -0.030 0.150 -0.417 -0.125 0.413 -0.049 0.092 0.052 -0.389 0.023 -0.118 -0.096 0.185 -0.029 -0.021 -0.009 -0.010 0.004 0.120 -0.045 0.001 -0.011 0.123 0.073 -0.015 0.088 0.096 -0.125 -0.015 -0.006 -0.048 0.040 -0.011 0.077 0.152 0.111 -0.027 -0.146 -0.178 -0.050 0.282 -0.441 0.126 -0.162 0.032 0.426 -0.173 -0.024 0.494 0.081 -0.077 0.003 -0.105 0.170 -0.021 -0.025 0.033 0.034 0.012 -0.064 -0.056 -0.012 0.011 0.053 0.166 -0.125 0.041 -0.008 -0.007 0.010 0.014 -0.061 -0.247 -0.047 0.052 0.010 0.036 0.027 0.052 -0.027 0.099 0.040 0.309 -0.483 0.208 0.168 0.043 -0.378 0.198 0.085 -0.447 -0.166 0.136 0.057 -0.031 -0.012 0.112 -0.017 -0.012 -0.035 0.033 0.070 0.298 -0.005 -0.017 -0.024 0.215 0.144 -0.056 -0.201 -0.247 0.064 0.034 0.082 -0.020 -0.002 0.042 -0.010 0.151 0.048 0.013 0.073 0.045 0.003 0.236 0.504 0.110 -0.028 -0.300 -0.334 0.052 -0.147 -0.334 -0.036 -0.045 -0.065 0.036 -0.123 -0.022 0.004 0.006 0.007 0.050 -0.065 -0.016 0.037 -0.012 -0.022 0.036 -0.099 0.019 0.008 -0.079 -0.026 0.010 0.001 -0.014 -0.111 0.188 -0.032 -0.220 0.185 -0.050 -0.234 0.196 -0.046 -0.067 0.359 -0.030 -0.224 -0.149 0.485 -0.212 -0.176 0.452 0.102 -0.020 0.011 0.004 0.093 -0.039 -0.003 -0.027 0.005 0.016 0.024 0.140 0.009 -0.160 -0.173 0.024 -0.022 0.005 0.119 0.204 0.039 -0.043 -0.053 0.061 -0.146 0.127 -0.041 0.144 0.088 0.051 0.093 0.224 0.052 -0.040 0.224 -0.036 0.279 0.276 -0.312 0.287 0.280 -0.352 -0.103 -0.135 -0.221 0.004 -0.211 -0.118 -0.018 0.021 0.001 -0.010 0.040 0.035 -0.015 -0.003 -0.020 0.052 -0.104 0.008 0.038 0.047 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0.007 -0.002 -0.009 -0.010 -0.002 0.006 0.006 0.062 -0.075 0.026 -0.002 0.012 -0.006 -0.002 0.014 0.001 -0.006 0.017 0.021 0.011 0.008 -0.015 -0.030 -0.036 0.020 -0.179 0.040 -0.026 -0.006 0.026 -0.011 0.010 -0.056 -0.038 0.080 0.038 -0.021 -0.349 0.544 0.250 -0.287 0.570 0.220 0.005 -0.007 0.002 -0.003 0.002 -0.002 0.003 0.017 -0.003 -0.002 0.007 0.014 -0.064 0.060 -0.017 0.004 -0.027 0.002 0.036 0.012 -0.009 -0.124 -0.054 0.024 -0.264 0.063 -0.024 0.001 -0.019 0.009 -0.262 -0.526 0.317 0.565 0.251 -0.210 0.030 -0.097 -0.073 0.030 -0.084 0.024 0.002 -0.004 -0.004 0.001 0.007 0.001 0.000 0.002 -0.014 0.008 -0.020 -0.031 -0.007 0.010 0.001 -0.000 -0.001 0.002 -0.010 0.017 0.086 -0.549 0.307 -0.298 0.589 -0.329 -0.017 0.002 0.006 -0.036 -0.041 -0.063 0.061 0.099 0.047 -0.099 -0.062 0.077 0.006 -0.048 0.069 0.030 -0.004 -0.005 -0.015 -0.013 -0.019 -0.006 0.061 0.043 -0.016 0.005 0.008 0.094 -0.001 -0.005 0.018 -0.007 0.010 -0.000 0.001 -0.000 0.003 -0.019 0.011 -0.012 0.025 -0.014 -0.001 -0.032 0.005 0.020 0.048 0.044 -0.085 -0.025 -0.011 -0.017 0.027 -0.509 -0.466 -0.306 0.332 0.537 -0.002 -0.001 0.078 -0.022 -0.011 -0.007 0.047 0.040 -0.000 -0.032 -0.043 -0.488 0.002 0.008 0.010 0.015 0.006 0.008 0.000 0.007 -0.017 0.082 -0.069 0.072 -0.144 0.086 0.006 0.254 0.075 0.115 0.020 0.003 -0.033 0.012 0.010 0.008 0.022 -0.411 -0.362 -0.238 0.265 0.436 -0.000 -0.000 0.013 -0.030 -0.018 0.009 0.000 0.007 0.005 0.063 0.015 -0.015 -0.001 -0.003 -0.001 -0.007 0.010 -0.013 0.001 0.000 -0.003 0.012 -0.011 0.010 -0.026 0.011 -0.000 -0.370 -0.148 -0.913 0.002 0.004 -0.008 0.005 -0.000 -0.019 0.001 -0.013 -0.009 -0.005 0.009 0.016 -0.153 0.041 -0.027 0.203 0.137 -0.061 0.012 0.004 0.007 0.029 0.017 -0.013 0.011 -0.003 0.003 0.703 -0.413 0.255 -0.002 0.013 -0.002 -0.036 -0.008 0.016 -0.030 -0.018 -0.026 -0.083 -0.190 -0.303 0.040 0.083 -0.055 -0.085 -0.033 -0.000 -0.026 -0.033 -0.048 -0.055 0.084 0.077 0.072 0.107 -0.058 -0.655 -0.505 0.245 -0.006 -0.011 0.012 -0.025 -0.016 -0.023 0.011 0.017 0.003 0.235 -0.160 0.100 -0.007 0.002 0.003 -0.025 0.016 -0.014 0.030 -0.027 -0.007 0.113 0.108 0.276 0.019 -0.014 -0.019 -0.024 0.011 -0.031 -0.036 0.127 0.094 0.034 0.004 -0.097 -0.001 0.000 -0.000 -0.001 -0.001 0.001 -0.006 0.001 -0.019 -0.000 0.001 -0.001 -0.011 -0.014 -0.005 0.003 -0.001 0.001 0.008 -0.065 0.010 0.042 0.459 -0.458 -0.103 0.563 0.316 0.000 -0.001 -0.000 0.001 0.186 0.025 0.165 0.037 0.073 0.142 0.055 0.123 -0.052 -0.077 0.171 -0.000 0.000 0.000 -0.001 -0.000 0.001 -0.019 0.003 -0.065 0.000 0.000 -0.000 0.003 0.004 0.004 0.000 -0.000 0.000 -0.002 0.019 -0.004 -0.009 -0.134 0.134 0.025 -0.160 -0.091 0.000 -0.001 -0.001 0.004 -0.051 -0.018 -0.045 -0.010 -0.029 0.498 0.179 0.426 -0.169 -0.284 0.590 0.001 0.000 -0.001 -0.002 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.040 -0.053 -0.022 0.001 0.000 0.000 -0.001 0.020 -0.003 -0.025 -0.137 0.134 0.017 -0.168 -0.096 0.001 0.003 0.003 -0.002 0.669 0.104 0.605 0.137 0.276 0.000 -0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.014 -0.011 0.046 -0.006 -0.001 0.003 -0.001 -0.001 -0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.002 -0.006 -0.004 -0.000 0.000 -0.001 0.095 0.016 -0.049 0.017 -0.002 0.007 -0.004 0.012 0.001 0.343 0.415 -0.513 -0.567 -0.238 -0.232 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 -0.054 -0.009 0.028 0.002 0.002 0.001 -0.000 0.000 -0.000 0.000 0.005 -0.001 0.010 -0.046 -0.051 -0.010 -0.032 0.062 0.867 0.147 -0.444 -0.042 0.005 -0.019 0.013 -0.042 -0.003 -0.037 -0.045 0.055 0.063 0.026 0.026 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.005 -0.001 0.002 0.004 0.006 0.003 -0.000 -0.000 -0.000 0.000 -0.049 0.005 -0.096 0.469 0.518 0.093 0.309 -0.602 0.076 0.013 -0.039 -0.099 0.013 -0.043 0.037 -0.108 -0.006 -0.000 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.001 0.002 0.004 0.001 -0.002 0.027 0.036 0.020 -0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.015 -0.072 -0.079 -0.014 -0.049 0.093 -0.065 -0.010 0.034 -0.644 0.082 -0.280 0.209 -0.650 -0.037 0.012 0.015 -0.019 -0.011 -0.005 -0.007 0.000 0.000 0.000 -0.000 -0.000 0.000 0.058 0.039 -0.011 -0.000 -0.000 -0.000 -0.001 0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 0.001 0.000 -0.001 0.005 0.000 0.001 0.005 -0.017 -0.001 -0.276 -0.366 0.472 -0.643 -0.248 -0.294 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.003 0.002 -0.001 -0.000 0.000 0.000 0.012 -0.008 -0.069 -0.086 0.485 0.487 -0.100 -0.354 0.614 -0.002 -0.001 0.001 0.032 -0.003 0.014 0.009 -0.032 -0.002 0.003 0.003 -0.004 -0.002 -0.001 -0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.001 -0.000 0.000 -0.000 0.000 -0.052 0.046 -0.014 0.000 -0.000 -0.000 -0.001 0.001 0.003 0.004 -0.027 -0.027 0.004 0.015 -0.026 -0.000 0.000 0.000 0.629 -0.048 0.286 0.192 -0.687 -0.059 0.003 0.004 -0.005 0.013 0.005 0.006</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="36"
                            units="nonsi:cm-1">-213.785257 -107.712540 77.692699 98.485787 116.812300 142.247933 158.449021 176.331877 180.288579 221.332332 238.484338 248.109166 268.629032 288.260281 298.720570 324.662270 346.980608 384.761072 471.626079 533.861541 556.571886 641.317789 648.214473 752.419260 915.842811 929.301227 1537.487006 1546.626378 1549.213233 3584.840543 3600.109816 3607.720024 3614.480948 3664.185629 3693.814470 3699.207167</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="36"
                            units="nonsi2:1e-40.esu2.cm2">1898.204903 3383.925103 424.967642 479.309386 420.507152 1226.208551 724.830116 526.278808 502.057179 2217.875598 127.293732 871.627490 1757.454425 248.405816 3942.577039 686.242605 1091.816783 1726.988054 1920.645865 305.228397 61.840282 374.585577 2052.208724 441.563767 1752.909026 1012.000109 457.308118 446.302872 249.224170 268.981363 321.454110 148.854110 226.949443 271.074377 257.143101 253.692315</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="36"
                            units="nonsi2:km.mole-1">-101.718258 -91.361891 8.275879 11.832256 12.312324 43.720828 28.787494 23.260807 22.688170 123.043907 7.609304 54.206554 118.335510 17.948354 295.204782 55.845421 94.958324 166.555328 227.050874 40.844317 8.627218 60.214684 333.440480 83.278214 402.400386 235.730154 176.237545 173.018748 96.778620 241.696356 290.076670 134.608265 205.614212 248.968272 238.082803 235.230719</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">-213.785 -107.713</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">274.284 234.515</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">0.228 0.059</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.187 -0.114</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">-0.118 0.277</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">98.425 90.728</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00474577 0.00706355</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">1.666898 3.393789</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">1024.2375 1088.4011 1118.2465</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">41.798</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">28.613</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">40.673</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">111.083</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">63.353</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">65.130</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">39.425</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">45.387</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-0.877562"
                        y3="-0.089744"
                        z3="-0.623487"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.199987"
                        y3="-1.086498"
                        z3="-0.137609"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.130175"
                        y3="1.053595"
                        z3="1.312873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.893478"
                        y3="-0.252136"
                        z3="-2.525145"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.573316"
                        y3="1.742258"
                        z3="-0.855997"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.545755"
                        y3="-0.921285"
                        z3="-0.106985"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.293237"
                        y3="1.710835"
                        z3="-1.08243"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.415795"
                        y3="2.395452"
                        z3="-0.393086"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.157512"
                        y3="2.197093"
                        z3="-1.921522"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.023041"
                        y3="-0.100976"
                        z3="-2.95629"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.463354"
                        y3="1.674209"
                        z3="-0.454149"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.315851"
                        y3="2.682933"
                        z3="-0.776372"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.544199"
                        y3="0.507754"
                        z3="2.016026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.289646"
                        y3="1.376863"
                        z3="1.701947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <formula concise="H7MoO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.93640000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/q+1;;;;;;/p-1/rH3MoO4.2H2O/c2-1(3,4)5;;/h2H,3H2;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;5;7;4;2;6/rA:14nMoO1O3OOO1OHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;/rC:-.8776,-.0897,-.6235;-2.2,-1.0865,-.1376;-1.1302,1.0536,1.3129;-.8935,-.2521,-2.5251;.5733,1.7423,-.856;.5458,-.9213,-.107;-2.2932,1.7108,-1.0824;-2.4158,2.3955,-.3931;-2.1575,2.1971,-1.9215;-.023,-.101,-2.9563;1.4634,1.6742,-.4541;.3159,2.6829,-.7764;-1.5442,.5078,2.016;-.2896,1.3769,1.7019;/R:/0/N:1,4,3,2,6;5;7/E:(4,5);;/CRV:3.3,4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</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">-10.647 -10.235 -10.079 -9.918 -9.356 -9.047 -8.873 -8.802 -8.281 -8.019 -4.429 -4.277 -3.761 -1.692 -1.302 -0.767 -0.172 0.113 0.226 1.290</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">0.00000000006660</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00004176605435</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00004507350324</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Mo O O O O O O H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">2.2651 -0.6228 -0.6703 -0.7326 -0.6524 -0.6268 -0.6532 0.3914 0.3907 0.3243 0.3835 0.3945 0.3968 0.4119</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="14">0.1393 1.9913 1.8425 1.8846 1.8359 1.9912 1.8420 0.5339 0.5376 0.5796 0.5439 0.5310 0.5338 0.5201</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="14">-0.1132 4.6069 4.7952 4.8219 4.7864 4.6107 4.7804 0.0746 0.0717 0.0962 0.0726 0.0745 0.0694 0.0680</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="14">3.7088 0.0246 0.0327 0.0261 0.0301 0.0249 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="14">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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">Mo O O O O O O H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="14">2.614774 -0.729681 -0.225889 -0.552648 -0.242857 -0.735759 -0.239313 0.157067 0.160480 0.133589 0.162306 0.161844 0.170654 0.165433</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="14">1.936548 -0.565000 -0.589633 -0.706478 -0.725151 -0.585055 -0.729797 0.436793 0.438337 0.421610 0.428695 0.436278 0.403055 0.399798</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="14">2.226671 -0.637979 -0.445934 -0.757569 -0.776642 -0.681921 -0.817824 0.415216 0.501867 0.414729 0.491902 0.382112 0.349896 0.335475</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.97944390 12.65335531 0.25311458</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">12.69372986</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.12323442 -9.72693884 -4.47865150 8.42727760 -4.90103596 2.69595683</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-48.4966</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">15.7567</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">15.9116</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-53.4051</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-3.5271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-73.7606</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
