<?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">Sep04-2023 20:04:50</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</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="-0.9598"
                        y3="0.4222"
                        z3="-0.1962"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9356"
                        y3="0.1178"
                        z3="1.8706"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7948"
                        y3="-0.6972"
                        z3="-0.3787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.7189"
                        y3="1.5402"
                        z3="-0.0090"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.9871"
                        y3="0.7223"
                        z3="-2.2677"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.0907"
                        y3="-1.3203"
                        z3="-0.4305"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.2016"
                        y3="2.1492"
                        z3="-0.0170"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.9797"
                        y3="1.9993"
                        z3="-0.6105"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3147"
                        y3="2.8671"
                        z3="-0.4627"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.5680"
                        y3="2.3513"
                        z3="-0.5564"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1206"
                        y3="-0.1790"
                        z3="-2.6550"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0543"
                        y3="0.9555"
                        z3="-2.5040"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9163"
                        y3="-0.4527"
                        z3="-1.2991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" 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="H6MoO6"/>
               <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+2;;;;;;/p-2/rH6MoO6/c2-1(3,4,5,6)7/h2-3H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-.9598,.4222,-.1962;-.9356,.1178,1.8706;.7948,-.6972,-.3787;-2.7189,1.5402,-.009;-.9871,.7223,-2.2677;-2.0907,-1.3203,-.4305;.2016,2.1492,-.017;.9797,1.9993,-.6105;-.3147,2.8671,-.4627;-2.568,2.3513,-.5564;-1.1206,-.179,-2.655;-.0543,.9555,-2.504;.9163,-.4527,-1.2991;/R:/0/N:1,3,4,5,7,2,6/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.1,7.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2494" startLine="2492">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2498" startLine="2496">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2507" startLine="2500">
                     <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">Sep04-2023 20:04:48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</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">Sep04-2023 20:04:49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep04-2023 20:04:47</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">-2.60213940</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.36032013</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">0.10401947</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">0.36032013</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10401947</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14390482</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">0.06383267</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="-1.028384"
                                 y3="0.298584"
                                 z3="-0.078505"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.900777"
                                 y3="0.116393"
                                 z3="1.851489"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.816758"
                                 y3="-0.569438"
                                 z3="-0.399768"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.623186"
                                 y3="1.59466"
                                 z3="-0.082808"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.02242"
                                 y3="0.664356"
                                 z3="-2.189973"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.106704"
                                 y3="-1.27444"
                                 z3="-0.484321"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.141554"
                                 y3="2.090074"
                                 z3="-0.003591"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.954325"
                                 y3="1.986052"
                                 z3="-0.551712"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.341939"
                                 y3="2.838254"
                                 z3="-0.4270"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.424095"
                                 y3="2.365485"
                                 z3="-0.659163"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.1851"
                                 y3="-0.202108"
                                 z3="-2.63426"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.132078"
                                 y3="0.937886"
                                 z3="-2.508348"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.994737"
                                 y3="-0.370044"
                                 z3="-1.348213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH6MoO6/c2-1(3,4,5,6)7/h2-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.0284,.2986,-.0785;-.9008,.1164,1.8515;.8168,-.5694,-.3998;-2.6232,1.5947,-.0828;-1.0224,.6644,-2.19;-2.1067,-1.2744,-.4843;.1416,2.0901,-.0036;.9543,1.9861,-.5517;-.3419,2.8383,-.427;-2.4241,2.3655,-.6592;-1.1851,-.2021,-2.6343;-.1321,.9379,-2.5083;.9947,-.37,-1.3482;/R:/0/N:1,3,4,5,7,2,6/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.1,7.1</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">-2.70647482</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25171548</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">0.07763633</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">0.25171548</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07763633</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24305426</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">0.10898356</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="-1.136021"
                                 y3="0.11308"
                                 z3="0.090721"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.959372"
                                 y3="0.038622"
                                 z3="1.608435"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.723906"
                                 y3="-0.368665"
                                 z3="-0.374771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.411722"
                                 y3="1.567766"
                                 z3="-0.162995"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.084406"
                                 y3="0.609498"
                                 z3="-2.129028"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.986786"
                                 y3="-1.090857"
                                 z3="-0.392346"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.089556"
                                 y3="2.017862"
                                 z3="-0.004682"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.93695"
                                 y3="1.962688"
                                 z3="-0.48808"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.316699"
                                 y3="2.816824"
                                 z3="-0.388858"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.203077"
                                 y3="2.292245"
                                 z3="-0.773983"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.283375"
                                 y3="-0.202926"
                                 z3="-2.633627"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.293552"
                                 y3="0.95474"
                                 z3="-2.581368"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.06729"
                                 y3="-0.235161"
                                 z3="-1.28559"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH6MoO6/c2-1(3,4,5,6)7/h2-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.136,.1131,.0907;-.9594,.0386,1.6084;.7239,-.3687,-.3748;-2.4117,1.5678,-.163;-1.0844,.6095,-2.129;-1.9868,-1.0909,-.3923;.0896,2.0179,-.0047;.9369,1.9627,-.4881;-.3167,2.8168,-.3889;-2.2031,2.2922,-.774;-1.2834,-.2029,-2.6336;-.2936,.9547,-2.5814;1.0673,-.2352,-1.2856;/R:/0/N:1,3,4,5,7,2,6/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.1,7.1</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">-2.67619125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.59310727</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">0.16506044</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">0.59310727</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16506044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16277244</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">0.03850705</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="-1.134649"
                                 y3="0.115471"
                                 z3="0.0892"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.940816"
                                 y3="0.027793"
                                 z3="1.771207"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.730774"
                                 y3="-0.354677"
                                 z3="-0.375088"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.409442"
                                 y3="1.579377"
                                 z3="-0.168765"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.083652"
                                 y3="0.610492"
                                 z3="-2.159884"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.061167"
                                 y3="-1.203208"
                                 z3="-0.434487"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.104457"
                                 y3="2.040227"
                                 z3="-0.012638"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.962823"
                                 y3="1.983811"
                                 z3="-0.477573"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.288946"
                                 y3="2.852983"
                                 z3="-0.384356"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.220612"
                                 y3="2.300773"
                                 z3="-0.789828"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.294083"
                                 y3="-0.199881"
                                 z3="-2.665086"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.308232"
                                 y3="0.967021"
                                 z3="-2.634083"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.086237"
                                 y3="-0.244466"
                                 z3="-1.274793"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH6MoO6/c2-1(3,4,5,6)7/h2-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOO3O1O3HHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;/rC:-1.1346,.1155,.0892;-.9408,.0278,1.7712;.7308,-.3547,-.3751;-2.4094,1.5794,-.1688;-1.0837,.6105,-2.1599;-2.0612,-1.2032,-.4345;.1045,2.0402,-.0126;.9628,1.9838,-.4776;-.2889,2.853,-.3844;-2.2206,2.3008,-.7898;-1.2941,-.1999,-2.6651;-.3082,.967,-2.6341;1.0862,-.2445,-1.2748;/R:/0/N:1,3,4,5,7,2,6/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.1,7.1</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">-2.77018941</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09491312</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">0.03247291</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">0.09491312</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03247291</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30116310</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">0.10122142</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="-1.072509"
                                 y3="0.213779"
                                 z3="0.020914"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.917121"
                                 y3="0.084356"
                                 z3="1.722127"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.73767"
                                 y3="-0.491414"
                                 z3="-0.33154"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.523686"
                                 y3="1.525082"
                                 z3="-0.071029"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.069953"
                                 y3="0.602667"
                                 z3="-2.277928"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.021642"
                                 y3="-1.153113"
                                 z3="-0.432871"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.176896"
                                 y3="2.166928"
                                 z3="0.042359"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.060148"
                                 y3="2.120602"
                                 z3="-0.377334"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.200566"
                                 y3="3.008487"
                                 z3="-0.286538"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.496597"
                                 y3="2.229002"
                                 z3="-0.741479"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.305425"
                                 y3="-0.227552"
                                 z3="-2.743496"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.307992"
                                 y3="0.942519"
                                 z3="-2.789156"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.083467"
                                 y3="-0.545629"
                                 z3="-1.250202"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0725,.2138,.0209;-.9171,.0844,1.7221;.7377,-.4914,-.3315;-2.5237,1.5251,-.071;-1.07,.6027,-2.2779;-2.0216,-1.1531,-.4329;.1769,2.1669,.0424;1.0601,2.1206,-.3773;-.2006,3.0085,-.2865;-2.4966,2.229,-.7415;-1.3054,-.2276,-2.7435;-.308,.9425,-2.7892;1.0835,-.5456,-1.2502;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.78306627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04055550</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">0.01083506</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">0.04055550</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01083506</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06378270</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">0.02546869</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="-1.078347"
                                 y3="0.194985"
                                 z3="0.043014"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.938233"
                                 y3="0.072939"
                                 z3="1.766137"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.738786"
                                 y3="-0.457608"
                                 z3="-0.349549"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.493992"
                                 y3="1.547927"
                                 z3="-0.068893"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.057357"
                                 y3="0.619263"
                                 z3="-2.265872"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.01905"
                                 y3="-1.20556"
                                 z3="-0.396585"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.174378"
                                 y3="2.159637"
                                 z3="0.029412"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.057528"
                                 y3="2.097644"
                                 z3="-0.389733"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.207281"
                                 y3="2.997765"
                                 z3="-0.303693"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.471331"
                                 y3="2.200245"
                                 z3="-0.795683"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.293261"
                                 y3="-0.203533"
                                 z3="-2.742091"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.288833"
                                 y3="0.972247"
                                 z3="-2.759892"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.019684"
                                 y3="-0.520236"
                                 z3="-1.282745"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0783,.195,.043;-.9382,.0729,1.7661;.7388,-.4576,-.3495;-2.494,1.5479,-.0689;-1.0574,.6193,-2.2659;-2.0191,-1.2056,-.3966;.1744,2.1596,.0294;1.0575,2.0976,-.3897;-.2073,2.9978,-.3037;-2.4713,2.2002,-.7957;-1.2933,-.2035,-2.7421;-.2888,.9722,-2.7599;1.0197,-.5202,-1.2827;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.78638532</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02279850</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">0.00645225</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">0.02279850</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645225</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13613476</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">0.04223238</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="-1.077855"
                                 y3="0.176732"
                                 z3="0.083201"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.951347"
                                 y3="0.082964"
                                 z3="1.827863"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.739004"
                                 y3="-0.421996"
                                 z3="-0.347886"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.454297"
                                 y3="1.563341"
                                 z3="-0.060068"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.048154"
                                 y3="0.668748"
                                 z3="-2.246099"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.00496"
                                 y3="-1.243231"
                                 z3="-0.378895"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.193696"
                                 y3="2.157463"
                                 z3="0.00813"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.074565"
                                 y3="2.065292"
                                 z3="-0.407501"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.186289"
                                 y3="2.990922"
                                 z3="-0.333196"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.495205"
                                 y3="2.06411"
                                 z3="-0.898188"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.291569"
                                 y3="-0.1347"
                                 z3="-2.748905"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.273843"
                                 y3="1.039156"
                                 z3="-2.715347"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.918944"
                                 y3="-0.533085"
                                 z3="-1.29928"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0779,.1767,.0832;-.9513,.083,1.8279;.739,-.422,-.3479;-2.4543,1.5633,-.0601;-1.0482,.6687,-2.2461;-2.005,-1.2432,-.3789;.1937,2.1575,.0081;1.0746,2.0653,-.4075;-.1863,2.9909,-.3332;-2.4952,2.0641,-.8982;-1.2916,-.1347,-2.7489;-.2738,1.0392,-2.7153;.9189,-.5331,-1.2993;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.78852765</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03195408</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">0.00955069</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">0.03195408</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00955069</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20499682</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">0.05009266</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="-1.066111"
                                 y3="0.178829"
                                 z3="0.112991"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96886"
                                 y3="0.102649"
                                 z3="1.863411"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.746107"
                                 y3="-0.402811"
                                 z3="-0.337267"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.409764"
                                 y3="1.587702"
                                 z3="-0.055885"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.050427"
                                 y3="0.722257"
                                 z3="-2.248053"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.978646"
                                 y3="-1.247844"
                                 z3="-0.366472"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.232411"
                                 y3="2.177556"
                                 z3="0.005641"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.112982"
                                 y3="2.060379"
                                 z3="-0.401894"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.142231"
                                 y3="3.010367"
                                 z3="-0.341363"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.582134"
                                 y3="1.859113"
                                 z3="-0.980583"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.311372"
                                 y3="-0.05738"
                                 z3="-2.778406"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.270901"
                                 y3="1.100571"
                                 z3="-2.701217"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.831637"
                                 y3="-0.615672"
                                 z3="-1.287076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0661,.1788,.113;-.9689,.1026,1.8634;.7461,-.4028,-.3373;-2.4098,1.5877,-.0559;-1.0504,.7223,-2.2481;-1.9786,-1.2478,-.3665;.2324,2.1776,.0056;1.113,2.0604,-.4019;-.1422,3.0104,-.3414;-2.5821,1.8591,-.9806;-1.3114,-.0574,-2.7784;-.2709,1.1006,-2.7012;.8316,-.6157,-1.2871;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.78986205</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03566988</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">0.01081965</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">0.03566988</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01081965</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04670142</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">0.01510163</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="-1.064552"
                                 y3="0.187103"
                                 z3="0.116216"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967599"
                                 y3="0.110481"
                                 z3="1.852492"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.751084"
                                 y3="-0.39909"
                                 z3="-0.335908"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.408264"
                                 y3="1.594904"
                                 z3="-0.0531"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.063902"
                                 y3="0.719338"
                                 z3="-2.261946"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.970961"
                                 y3="-1.224207"
                                 z3="-0.37348"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.24615"
                                 y3="2.189579"
                                 z3="0.025375"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.126901"
                                 y3="2.075194"
                                 z3="-0.382506"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.125853"
                                 y3="3.02278"
                                 z3="-0.323461"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.604799"
                                 y3="1.812412"
                                 z3="-0.987474"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.325259"
                                 y3="-0.055828"
                                 z3="-2.798894"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.283946"
                                 y3="1.095289"
                                 z3="-2.716338"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.833691"
                                 y3="-0.652239"
                                 z3="-1.27715"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0646,.1871,.1162;-.9676,.1105,1.8525;.7511,-.3991,-.3359;-2.4083,1.5949,-.0531;-1.0639,.7193,-2.2619;-1.971,-1.2242,-.3735;.2462,2.1896,.0254;1.1269,2.0752,-.3825;-.1259,3.0228,-.3235;-2.6048,1.8124,-.9875;-1.3253,-.0558,-2.7989;-.2839,1.0953,-2.7163;.8337,-.6522,-1.2772;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;;</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">-2.79093545</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01775318</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">0.00505116</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">0.01775318</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00505116</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05189378</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">0.01658918</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="-1.064181"
                                 y3="0.192287"
                                 z3="0.122275"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.965354"
                                 y3="0.118001"
                                 z3="1.845345"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.757256"
                                 y3="-0.387073"
                                 z3="-0.340238"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.398842"
                                 y3="1.610197"
                                 z3="-0.054042"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.080939"
                                 y3="0.716114"
                                 z3="-2.280975"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.966699"
                                 y3="-1.206204"
                                 z3="-0.371838"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.260212"
                                 y3="2.202236"
                                 z3="0.050567"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.138194"
                                 y3="2.091601"
                                 z3="-0.36466"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.113287"
                                 y3="3.032936"
                                 z3="-0.30324"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.620894"
                                 y3="1.760518"
                                 z3="-0.996249"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.332591"
                                 y3="-0.05492"
                                 z3="-2.828328"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.300464"
                                 y3="1.097778"
                                 z3="-2.729894"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.830279"
                                 y3="-0.697755"
                                 z3="-1.264895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0642,.1923,.1223;-.9654,.118,1.8453;.7573,-.3871,-.3402;-2.3988,1.6102,-.054;-1.0809,.7161,-2.281;-1.9667,-1.2062,-.3718;.2602,2.2022,.0506;1.1382,2.0916,-.3647;-.1133,3.0329,-.3032;-2.6209,1.7605,-.9962;-1.3326,-.0549,-2.8283;-.3005,1.0978,-2.7299;.8303,-.6978,-1.2649;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79135996</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00519802</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">0.00169185</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">0.00519802</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169185</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01759883</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">0.00664308</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="-1.063747"
                                 y3="0.19251"
                                 z3="0.122097"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.959674"
                                 y3="0.118299"
                                 z3="1.845847"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.757095"
                                 y3="-0.385327"
                                 z3="-0.346373"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.400844"
                                 y3="1.610552"
                                 z3="-0.055407"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.087587"
                                 y3="0.707608"
                                 z3="-2.288791"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.968588"
                                 y3="-1.207002"
                                 z3="-0.365548"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.259984"
                                 y3="2.205346"
                                 z3="0.063221"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.134272"
                                 y3="2.099174"
                                 z3="-0.361377"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.120001"
                                 y3="3.03249"
                                 z3="-0.292398"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.604517"
                                 y3="1.778117"
                                 z3="-0.999035"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.326317"
                                 y3="-0.067356"
                                 z3="-2.836446"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.308818"
                                 y3="1.096757"
                                 z3="-2.734253"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.831434"
                                 y3="-0.705452"
                                 z3="-1.267711"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0637,.1925,.1221;-.9597,.1183,1.8458;.7571,-.3853,-.3464;-2.4008,1.6106,-.0554;-1.0876,.7076,-2.2888;-1.9686,-1.207,-.3655;.26,2.2053,.0632;1.1343,2.0992,-.3614;-.12,3.0325,-.2924;-2.6045,1.7781,-.999;-1.3263,-.0674,-2.8364;-.3088,1.0968,-2.7343;.8314,-.7055,-1.2677;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;;</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">-2.79147454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00350243</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">0.00134570</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">0.00350243</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134570</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05303443</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">0.01832499</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="-1.058636"
                                 y3="0.19397"
                                 z3="0.131076"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.953653"
                                 y3="0.134839"
                                 z3="1.857353"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.756564"
                                 y3="-0.372485"
                                 z3="-0.363108"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.389798"
                                 y3="1.617652"
                                 z3="-0.067451"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.107959"
                                 y3="0.705695"
                                 z3="-2.313443"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.962496"
                                 y3="-1.212826"
                                 z3="-0.343612"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.276017"
                                 y3="2.219028"
                                 z3="0.098279"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.136397"
                                 y3="2.116907"
                                 z3="-0.355538"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.124378"
                                 y3="3.031569"
                                 z3="-0.269022"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.591488"
                                 y3="1.74919"
                                 z3="-1.018035"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.31176"
                                 y3="-0.070363"
                                 z3="-2.873274"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.33141"
                                 y3="1.121026"
                                 z3="-2.738782"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.805291"
                                 y3="-0.758486"
                                 z3="-1.260617"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0586,.194,.1311;-.9537,.1348,1.8574;.7566,-.3725,-.3631;-2.3898,1.6177,-.0675;-1.108,.7057,-2.3134;-1.9625,-1.2128,-.3436;.276,2.219,.0983;1.1364,2.1169,-.3555;-.1244,3.0316,-.269;-2.5915,1.7492,-1.018;-1.3118,-.0704,-2.8733;-.3314,1.121,-2.7388;.8053,-.7585,-1.2606;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;;</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">-2.79169287</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00253929</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">0.00096075</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">0.00253929</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096075</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02017199</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">0.00873080</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="-1.056632"
                                 y3="0.193864"
                                 z3="0.133318"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.947233"
                                 y3="0.140616"
                                 z3="1.860067"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.755055"
                                 y3="-0.366278"
                                 z3="-0.372157"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.387065"
                                 y3="1.616844"
                                 z3="-0.07355"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.118257"
                                 y3="0.700975"
                                 z3="-2.324641"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.960019"
                                 y3="-1.216403"
                                 z3="-0.331496"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.280306"
                                 y3="2.223226"
                                 z3="0.117331"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.130407"
                                 y3="2.124174"
                                 z3="-0.35646"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.135169"
                                 y3="3.026017"
                                 z3="-0.255306"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.571316"
                                 y3="1.760349"
                                 z3="-1.025874"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.302949"
                                 y3="-0.077745"
                                 z3="-2.887264"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.342531"
                                 y3="1.126801"
                                 z3="-2.741144"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.798093"
                                 y3="-0.776724"
                                 z3="-1.258997"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0566,.1939,.1333;-.9472,.1406,1.8601;.7551,-.3663,-.3722;-2.3871,1.6168,-.0736;-1.1183,.701,-2.3246;-1.96,-1.2164,-.3315;.2803,2.2232,.1173;1.1304,2.1242,-.3565;-.1352,3.026,-.2553;-2.5713,1.7603,-1.0259;-1.3029,-.0777,-2.8873;-.3425,1.1268,-2.7411;.7981,-.7767,-1.259;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79176164</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232782</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">0.00096658</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">0.00232782</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096658</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01516262</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">0.00566863</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="-1.054428"
                                 y3="0.194689"
                                 z3="0.134813"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.944667"
                                 y3="0.145835"
                                 z3="1.861289"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.754431"
                                 y3="-0.359459"
                                 z3="-0.37771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.3821"
                                 y3="1.616402"
                                 z3="-0.078309"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.123585"
                                 y3="0.702458"
                                 z3="-2.332098"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.954841"
                                 y3="-1.218432"
                                 z3="-0.324959"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.285936"
                                 y3="2.226385"
                                 z3="0.130284"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.125864"
                                 y3="2.12619"
                                 z3="-0.361266"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.143624"
                                 y3="3.020675"
                                 z3="-0.244892"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.565009"
                                 y3="1.761886"
                                 z3="-1.030588"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.300276"
                                 y3="-0.07794"
                                 z3="-2.894912"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.345328"
                                 y3="1.128915"
                                 z3="-2.743448"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.790319"
                                 y3="-0.791887"
                                 z3="-1.254377"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0544,.1947,.1348;-.9447,.1458,1.8613;.7544,-.3595,-.3777;-2.3821,1.6164,-.0783;-1.1236,.7025,-2.3321;-1.9548,-1.2184,-.325;.2859,2.2264,.1303;1.1259,2.1262,-.3613;-.1436,3.0207,-.2449;-2.565,1.7619,-1.0306;-1.3003,-.0779,-2.8949;-.3453,1.1289,-2.7434;.7903,-.7919,-1.2544;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79180689</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166563</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">0.00070875</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">0.00166563</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070875</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02390016</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">0.00822190</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="-1.051165"
                                 y3="0.197288"
                                 z3="0.136044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.942529"
                                 y3="0.152074"
                                 z3="1.861872"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.755043"
                                 y3="-0.346887"
                                 z3="-0.385851"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.374146"
                                 y3="1.617068"
                                 z3="-0.082933"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.127606"
                                 y3="0.70849"
                                 z3="-2.341874"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.94511"
                                 y3="-1.219562"
                                 z3="-0.321633"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.295445"
                                 y3="2.231113"
                                 z3="0.147346"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.117021"
                                 y3="2.126691"
                                 z3="-0.373427"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.156449"
                                 y3="3.012298"
                                 z3="-0.229131"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.564924"
                                 y3="1.762459"
                                 z3="-1.033518"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.300321"
                                 y3="-0.075584"
                                 z3="-2.900978"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.341837"
                                 y3="1.126054"
                                 z3="-2.74813"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.779269"
                                 y3="-0.815787"
                                 z3="-1.243959"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0512,.1973,.136;-.9425,.1521,1.8619;.755,-.3469,-.3859;-2.3741,1.6171,-.0829;-1.1276,.7085,-2.3419;-1.9451,-1.2196,-.3216;.2954,2.2311,.1473;1.117,2.1267,-.3734;-.1564,3.0123,-.2291;-2.5649,1.7625,-1.0335;-1.3003,-.0756,-2.901;-.3418,1.1261,-2.7481;.7793,-.8158,-1.244;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79185009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192379</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">0.00056634</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">0.00192379</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01535011</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">0.00600424</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="-1.050096"
                                 y3="0.199623"
                                 z3="0.134108"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.945271"
                                 y3="0.149418"
                                 z3="1.859947"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.759072"
                                 y3="-0.339952"
                                 z3="-0.387799"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.372525"
                                 y3="1.61856"
                                 z3="-0.080707"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.12273"
                                 y3="0.715247"
                                 z3="-2.341203"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.939256"
                                 y3="-1.21744"
                                 z3="-0.331404"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.297374"
                                 y3="2.232397"
                                 z3="0.14931"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.110019"
                                 y3="2.123153"
                                 z3="-0.384373"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.163059"
                                 y3="3.010274"
                                 z3="-0.223949"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.572295"
                                 y3="1.767506"
                                 z3="-1.028718"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.310624"
                                 y3="-0.072194"
                                 z3="-2.89083"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.327703"
                                 y3="1.110704"
                                 z3="-2.751618"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.779784"
                                 y3="-0.82158"
                                 z3="-1.238937"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0501,.1996,.1341;-.9453,.1494,1.8599;.7591,-.34,-.3878;-2.3725,1.6186,-.0807;-1.1227,.7152,-2.3412;-1.9393,-1.2174,-.3314;.2974,2.2324,.1493;1.11,2.1232,-.3844;-.1631,3.0103,-.2239;-2.5723,1.7675,-1.0287;-1.3106,-.0722,-2.8908;-.3277,1.1107,-2.7516;.7798,-.8216,-1.2389;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79187571</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147389</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">0.00055398</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">0.00147389</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055398</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02792306</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">0.01039511</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="-1.048736"
                                 y3="0.203619"
                                 z3="0.129517"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.950566"
                                 y3="0.142787"
                                 z3="1.855636"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.76793"
                                 y3="-0.327655"
                                 z3="-0.390243"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.374004"
                                 y3="1.620967"
                                 z3="-0.075885"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.115273"
                                 y3="0.727257"
                                 z3="-2.338746"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.928647"
                                 y3="-1.214095"
                                 z3="-0.351336"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.298049"
                                 y3="2.234836"
                                 z3="0.15122"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.100139"
                                 y3="2.117066"
                                 z3="-0.396028"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.169318"
                                 y3="3.008542"
                                 z3="-0.221948"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.582483"
                                 y3="1.775412"
                                 z3="-1.020963"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.334115"
                                 y3="-0.064314"
                                 z3="-2.87091"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.306185"
                                 y3="1.082781"
                                 z3="-2.757964"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.785901"
                                 y3="-0.831486"
                                 z3="-1.228521"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0487,.2036,.1295;-.9506,.1428,1.8556;.7679,-.3277,-.3902;-2.374,1.621,-.0759;-1.1153,.7273,-2.3387;-1.9286,-1.2141,-.3513;.298,2.2348,.1512;1.1001,2.1171,-.396;-.1693,3.0085,-.2219;-2.5825,1.7754,-1.021;-1.3341,-.0643,-2.8709;-.3062,1.0828,-2.758;.7859,-.8315,-1.2285;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79189135</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00163258</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">0.00063003</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">0.00163258</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063003</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05554546</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">0.02097258</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="-1.041567"
                                 y3="0.21167"
                                 z3="0.123915"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.951658"
                                 y3="0.139159"
                                 z3="1.850114"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.781014"
                                 y3="-0.293951"
                                 z3="-0.411152"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.367944"
                                 y3="1.626657"
                                 z3="-0.076696"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.116405"
                                 y3="0.751003"
                                 z3="-2.351455"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.902185"
                                 y3="-1.211521"
                                 z3="-0.373037"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.309639"
                                 y3="2.246122"
                                 z3="0.180792"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.071049"
                                 y3="2.118977"
                                 z3="-0.421435"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.192929"
                                 y3="2.995396"
                                 z3="-0.197216"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.578384"
                                 y3="1.787454"
                                 z3="-1.020287"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.37085"
                                 y3="-0.048519"
                                 z3="-2.855246"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.283576"
                                 y3="1.0403"
                                 z3="-2.77541"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.786487"
                                 y3="-0.887032"
                                 z3="-1.189061"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0416,.2117,.1239;-.9517,.1392,1.8501;.781,-.294,-.4112;-2.3679,1.6267,-.0767;-1.1164,.751,-2.3515;-1.9022,-1.2115,-.373;.3096,2.2461,.1808;1.071,2.119,-.4214;-.1929,2.9954,-.1972;-2.5784,1.7875,-1.0203;-1.3708,-.0485,-2.8552;-.2836,1.0403,-2.7754;.7865,-.887,-1.1891;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79189782</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272533</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">0.00090687</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">0.00272533</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090687</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01212984</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">0.00465905</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="-1.043175"
                                 y3="0.21004"
                                 z3="0.122923"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.954447"
                                 y3="0.136136"
                                 z3="1.849564"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.780692"
                                 y3="-0.296984"
                                 z3="-0.407123"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.372773"
                                 y3="1.624843"
                                 z3="-0.075761"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.115867"
                                 y3="0.748536"
                                 z3="-2.345902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.904536"
                                 y3="-1.213075"
                                 z3="-0.37423"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.303829"
                                 y3="2.243804"
                                 z3="0.171834"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.079381"
                                 y3="2.117066"
                                 z3="-0.412051"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.185996"
                                 y3="3.001936"
                                 z3="-0.205727"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.575196"
                                 y3="1.786776"
                                 z3="-1.021003"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.37418"
                                 y3="-0.049585"
                                 z3="-2.849997"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.285381"
                                 y3="1.041127"
                                 z3="-2.772332"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.79034"
                                 y3="-0.874902"
                                 z3="-1.196369"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0432,.21,.1229;-.9544,.1361,1.8496;.7807,-.297,-.4071;-2.3728,1.6248,-.0758;-1.1159,.7485,-2.3459;-1.9045,-1.2131,-.3742;.3038,2.2438,.1718;1.0794,2.1171,-.4121;-.186,3.0019,-.2057;-2.5752,1.7868,-1.021;-1.3742,-.0496,-2.85;-.2854,1.0411,-2.7723;.7903,-.8749,-1.1964;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79193487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211072</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">0.00062016</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">0.00211072</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062016</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04501021</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">0.01478467</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="-1.040027"
                                 y3="0.211586"
                                 z3="0.11486"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.960509"
                                 y3="0.129016"
                                 z3="1.842144"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.789689"
                                 y3="-0.271624"
                                 z3="-0.419455"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.380302"
                                 y3="1.621711"
                                 z3="-0.077349"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.123537"
                                 y3="0.763616"
                                 z3="-2.346948"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.883374"
                                 y3="-1.218281"
                                 z3="-0.393679"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.298812"
                                 y3="2.24861"
                                 z3="0.177913"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.078641"
                                 y3="2.116566"
                                 z3="-0.398445"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.184789"
                                 y3="3.00695"
                                 z3="-0.207013"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.553824"
                                 y3="1.793507"
                                 z3="-1.027059"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.41919"
                                 y3="-0.034421"
                                 z3="-2.830198"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.282314"
                                 y3="1.008762"
                                 z3="-2.782212"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.803414"
                                 y3="-0.900282"
                                 z3="-1.168732"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.04,.2116,.1149;-.9605,.129,1.8421;.7897,-.2716,-.4195;-2.3803,1.6217,-.0773;-1.1235,.7636,-2.3469;-1.8834,-1.2183,-.3937;.2988,2.2486,.1779;1.0786,2.1166,-.3984;-.1848,3.0069,-.207;-2.5538,1.7935,-1.0271;-1.4192,-.0344,-2.8302;-.2823,1.0088,-2.7822;.8034,-.9003,-1.1687;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79201519</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146878</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">0.00057044</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">0.00146878</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09112724</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">0.03348372</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="-1.032052"
                                 y3="0.214712"
                                 z3="0.09757"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96963"
                                 y3="0.115527"
                                 z3="1.825482"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.804602"
                                 y3="-0.213566"
                                 z3="-0.45603"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.388057"
                                 y3="1.614135"
                                 z3="-0.08484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.140635"
                                 y3="0.799681"
                                 z3="-2.359597"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.836553"
                                 y3="-1.230381"
                                 z3="-0.429285"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.29663"
                                 y3="2.258396"
                                 z3="0.200115"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.068647"
                                 y3="2.116601"
                                 z3="-0.385605"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.190144"
                                 y3="3.009054"
                                 z3="-0.195867"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.513633"
                                 y3="1.81293"
                                 z3="-1.037384"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.510317"
                                 y3="0.007224"
                                 z3="-2.7997"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.280889"
                                 y3="0.934613"
                                 z3="-2.807155"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.83472"
                                 y3="-0.963211"
                                 z3="-1.083877"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0321,.2147,.0976;-.9696,.1155,1.8255;.8046,-.2136,-.456;-2.3881,1.6141,-.0848;-1.1406,.7997,-2.3596;-1.8366,-1.2304,-.4293;.2966,2.2584,.2001;1.0686,2.1166,-.3856;-.1901,3.0091,-.1959;-2.5136,1.8129,-1.0374;-1.5103,.0072,-2.7997;-.2809,.9346,-2.8072;.8347,-.9632,-1.0839;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79207100</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256532</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">0.00105089</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">0.00256532</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105089</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08225813</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">0.03046109</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="-1.038417"
                                 y3="0.208643"
                                 z3="0.113121"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.958116"
                                 y3="0.131481"
                                 z3="1.84043"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.786907"
                                 y3="-0.262077"
                                 z3="-0.432176"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.38302"
                                 y3="1.612989"
                                 z3="-0.080965"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.134187"
                                 y3="0.766544"
                                 z3="-2.352728"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.875828"
                                 y3="-1.22829"
                                 z3="-0.385416"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.293508"
                                 y3="2.251098"
                                 z3="0.17717"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.087634"
                                 y3="2.124537"
                                 z3="-0.380586"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.178909"
                                 y3="3.014691"
                                 z3="-0.210149"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.542922"
                                 y3="1.794922"
                                 z3="-1.031234"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.428059"
                                 y3="-0.028622"
                                 z3="-2.842148"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.286537"
                                 y3="1.010443"
                                 z3="-2.776031"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.800636"
                                 y3="-0.920641"
                                 z3="-1.155459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0384,.2086,.1131;-.9581,.1315,1.8404;.7869,-.2621,-.4322;-2.383,1.613,-.081;-1.1342,.7665,-2.3527;-1.8758,-1.2283,-.3854;.2935,2.2511,.1772;1.0876,2.1245,-.3806;-.1789,3.0147,-.2101;-2.5429,1.7949,-1.0312;-1.4281,-.0286,-2.8421;-.2865,1.0104,-2.776;.8006,-.9206,-1.1555;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79209215</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165796</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">0.00052532</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">0.00165796</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052532</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04968548</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">0.01817619</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="-1.034908"
                                 y3="0.21125"
                                 z3="0.103242"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.963537"
                                 y3="0.122529"
                                 z3="1.831038"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.796478"
                                 y3="-0.23184"
                                 z3="-0.449869"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.388108"
                                 y3="1.610455"
                                 z3="-0.082126"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.139297"
                                 y3="0.786859"
                                 z3="-2.357869"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.85123"
                                 y3="-1.232548"
                                 z3="-0.409037"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.292296"
                                 y3="2.255865"
                                 z3="0.186821"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.080592"
                                 y3="2.123064"
                                 z3="-0.378196"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.182481"
                                 y3="3.016261"
                                 z3="-0.204572"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.528259"
                                 y3="1.806389"
                                 z3="-1.032969"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.477745"
                                 y3="-0.005507"
                                 z3="-2.822427"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.279732"
                                 y3="0.965997"
                                 z3="-2.789744"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.81862"
                                 y3="-0.953058"
                                 z3="-1.110465"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0349,.2112,.1032;-.9635,.1225,1.831;.7965,-.2318,-.4499;-2.3881,1.6105,-.0821;-1.1393,.7869,-2.3579;-1.8512,-1.2325,-.409;.2923,2.2559,.1868;1.0806,2.1231,-.3782;-.1825,3.0163,-.2046;-2.5283,1.8064,-1.033;-1.4777,-.0055,-2.8224;-.2797,.966,-2.7897;.8186,-.9531,-1.1105;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;;</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">-2.79214382</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142678</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">0.00066015</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">0.00142678</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03584284</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">0.01153672</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="-1.033227"
                                 y3="0.211994"
                                 z3="0.096908"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96498"
                                 y3="0.117895"
                                 z3="1.824989"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.800379"
                                 y3="-0.212613"
                                 z3="-0.46555"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.391458"
                                 y3="1.607023"
                                 z3="-0.082641"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.144785"
                                 y3="0.800082"
                                 z3="-2.364187"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.835771"
                                 y3="-1.237248"
                                 z3="-0.420583"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.291931"
                                 y3="2.258017"
                                 z3="0.19105"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.078029"
                                 y3="2.123903"
                                 z3="-0.376921"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.182917"
                                 y3="3.017986"
                                 z3="-0.201344"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.522689"
                                 y3="1.814011"
                                 z3="-1.032471"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.504865"
                                 y3="0.010815"
                                 z3="-2.817654"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.276739"
                                 y3="0.941504"
                                 z3="-2.793146"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.829782"
                                 y3="-0.977652"
                                 z3="-1.074622"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0332,.212,.0969;-.965,.1179,1.825;.8004,-.2126,-.4656;-2.3915,1.607,-.0826;-1.1448,.8001,-2.3642;-1.8358,-1.2372,-.4206;.2919,2.258,.191;1.078,2.1239,-.3769;-.1829,3.018,-.2013;-2.5227,1.814,-1.0325;-1.5049,.0108,-2.8177;-.2767,.9415,-2.7931;.8298,-.9777,-1.0746;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;;</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">-2.79218324</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170225</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">0.00072977</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">0.00170225</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072977</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22640396</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">0.06385632</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="-1.028054"
                                 y3="0.209503"
                                 z3="0.056588"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.974564"
                                 y3="0.08019"
                                 z3="1.784917"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.812544"
                                 y3="-0.127084"
                                 z3="-0.553433"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.40814"
                                 y3="1.584988"
                                 z3="-0.085062"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.170872"
                                 y3="0.869747"
                                 z3="-2.398202"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.769106"
                                 y3="-1.261455"
                                 z3="-0.486409"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.287369"
                                 y3="2.257135"
                                 z3="0.196009"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.074972"
                                 y3="2.119487"
                                 z3="-0.370066"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.173074"
                                 y3="3.026691"
                                 z3="-0.195165"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.50025"
                                 y3="1.861633"
                                 z3="-1.021594"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.649694"
                                 y3="0.112468"
                                 z3="-2.793527"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.282204"
                                 y3="0.796083"
                                 z3="-2.802009"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.923763"
                                 y3="-1.05367"
                                 z3="-0.848218"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0281,.2095,.0566;-.9746,.0802,1.7849;.8125,-.1271,-.5534;-2.4081,1.585,-.0851;-1.1709,.8697,-2.3982;-1.7691,-1.2615,-.4864;.2874,2.2571,.196;1.075,2.1195,-.3701;-.1731,3.0267,-.1952;-2.5002,1.8616,-1.0216;-1.6497,.1125,-2.7935;-.2822,.7961,-2.802;.9238,-1.0537,-.8482;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79192462</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00539427</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">0.00180669</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">0.00539427</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180669</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02492777</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">0.01225016</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="-1.025807"
                                 y3="0.209273"
                                 z3="0.057637"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96067"
                                 y3="0.074031"
                                 z3="1.78442"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.812463"
                                 y3="-0.148008"
                                 z3="-0.550992"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.412319"
                                 y3="1.578585"
                                 z3="-0.076148"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.150004"
                                 y3="0.864343"
                                 z3="-2.38796"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.782369"
                                 y3="-1.25573"
                                 z3="-0.484195"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.267665"
                                 y3="2.263976"
                                 z3="0.175735"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.074796"
                                 y3="2.135018"
                                 z3="-0.363762"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.180215"
                                 y3="3.042753"
                                 z3="-0.211697"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.512539"
                                 y3="1.868676"
                                 z3="-1.007335"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.637133"
                                 y3="0.117362"
                                 z3="-2.792718"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.257976"
                                 y3="0.792997"
                                 z3="-2.786011"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.906797"
                                 y3="-1.067559"
                                 z3="-0.873145"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0258,.2093,.0576;-.9607,.074,1.7844;.8125,-.148,-.551;-2.4123,1.5786,-.0761;-1.15,.8643,-2.388;-1.7824,-1.2557,-.4842;.2677,2.264,.1757;1.0748,2.135,-.3638;-.1802,3.0428,-.2117;-2.5125,1.8687,-1.0073;-1.6371,.1174,-2.7927;-.258,.793,-2.786;.9068,-1.0676,-.8731;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79214376</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223570</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">0.00089613</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">0.00223570</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089613</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05736896</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">0.01700392</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="-1.027911"
                                 y3="0.20991"
                                 z3="0.068884"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.956134"
                                 y3="0.085589"
                                 z3="1.795887"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.808361"
                                 y3="-0.165513"
                                 z3="-0.531062"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.409479"
                                 y3="1.582925"
                                 z3="-0.073821"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.145788"
                                 y3="0.848461"
                                 z3="-2.380967"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.798398"
                                 y3="-1.251629"
                                 z3="-0.462577"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.269995"
                                 y3="2.263378"
                                 z3="0.172907"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.07694"
                                 y3="2.137421"
                                 z3="-0.36728"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.181837"
                                 y3="3.039639"
                                 z3="-0.21476"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.524169"
                                 y3="1.855197"
                                 z3="-1.00862"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.597005"
                                 y3="0.091375"
                                 z3="-2.807583"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.25023"
                                 y3="0.835294"
                                 z3="-2.776666"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.878345"
                                 y3="-1.056332"
                                 z3="-0.930514"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0279,.2099,.0689;-.9561,.0856,1.7959;.8084,-.1655,-.5311;-2.4095,1.5829,-.0738;-1.1458,.8485,-2.381;-1.7984,-1.2516,-.4626;.27,2.2634,.1729;1.0769,2.1374,-.3673;-.1818,3.0396,-.2148;-2.5242,1.8552,-1.0086;-1.597,.0914,-2.8076;-.2502,.8353,-2.7767;.8783,-1.0563,-.9305;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79227217</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172724</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">0.00059556</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">0.00172724</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02667652</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">0.00980697</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="-1.030422"
                                 y3="0.209334"
                                 z3="0.074044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.952965"
                                 y3="0.091503"
                                 z3="1.801496"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.804868"
                                 y3="-0.173154"
                                 z3="-0.524301"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.411277"
                                 y3="1.581212"
                                 z3="-0.069405"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.140313"
                                 y3="0.844999"
                                 z3="-2.376391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.806074"
                                 y3="-1.252345"
                                 z3="-0.448695"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.269189"
                                 y3="2.259214"
                                 z3="0.162583"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.080783"
                                 y3="2.137841"
                                 z3="-0.371455"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.181149"
                                 y3="3.036032"
                                 z3="-0.225192"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.540411"
                                 y3="1.849641"
                                 z3="-1.00317"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.573898"
                                 y3="0.088648"
                                 z3="-2.821954"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.238295"
                                 y3="0.851869"
                                 z3="-2.756541"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.862654"
                                 y3="-1.049078"
                                 z3="-0.957191"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0304,.2093,.074;-.953,.0915,1.8015;.8049,-.1732,-.5243;-2.4113,1.5812,-.0694;-1.1403,.845,-2.3764;-1.8061,-1.2523,-.4487;.2692,2.2592,.1626;1.0808,2.1378,-.3715;-.1811,3.036,-.2252;-2.5404,1.8496,-1.0032;-1.5739,.0886,-2.822;-.2383,.8519,-2.7565;.8627,-1.0491,-.9572;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79233361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114510</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">0.00040451</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">0.00114510</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02645917</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">0.00829739</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="-1.030349"
                                 y3="0.208696"
                                 z3="0.074959"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.945846"
                                 y3="0.092778"
                                 z3="1.802251"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.803102"
                                 y3="-0.178292"
                                 z3="-0.5296"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.412562"
                                 y3="1.577695"
                                 z3="-0.063566"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.133312"
                                 y3="0.851501"
                                 z3="-2.374631"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.809034"
                                 y3="-1.253425"
                                 z3="-0.441892"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.26447"
                                 y3="2.256951"
                                 z3="0.150666"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.080004"
                                 y3="2.142504"
                                 z3="-0.378778"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.187709"
                                 y3="3.03284"
                                 z3="-0.236667"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.554851"
                                 y3="1.849981"
                                 z3="-0.994004"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.564881"
                                 y3="0.103643"
                                 z3="-2.836387"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.221078"
                                 y3="0.847494"
                                 z3="-2.730082"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.854738"
                                 y3="-1.05665"
                                 z3="-0.958443"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0303,.2087,.075;-.9458,.0928,1.8023;.8031,-.1783,-.5296;-2.4126,1.5777,-.0636;-1.1333,.8515,-2.3746;-1.809,-1.2534,-.4419;.2645,2.257,.1507;1.08,2.1425,-.3788;-.1877,3.0328,-.2367;-2.5549,1.85,-.994;-1.5649,.1036,-2.8364;-.2211,.8475,-2.7301;.8547,-1.0567,-.9584;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79235734</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089792</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">0.00037266</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">0.00089792</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037266</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04249844</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">0.01580500</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="-1.029312"
                                 y3="0.208416"
                                 z3="0.069219"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.936575"
                                 y3="0.086811"
                                 z3="1.795678"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.802704"
                                 y3="-0.173113"
                                 z3="-0.55027"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.418089"
                                 y3="1.571038"
                                 z3="-0.055965"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.122784"
                                 y3="0.87282"
                                 z3="-2.374698"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.803156"
                                 y3="-1.256672"
                                 z3="-0.446578"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.2551"
                                 y3="2.253781"
                                 z3="0.134585"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.07586"
                                 y3="2.14796"
                                 z3="-0.388808"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.199375"
                                 y3="3.028568"
                                 z3="-0.252167"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.565351"
                                 y3="1.858158"
                                 z3="-0.980831"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.5789"
                                 y3="0.146141"
                                 z3="-2.847106"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.198724"
                                 y3="0.806695"
                                 z3="-2.69256"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.861294"
                                 y3="-1.074888"
                                 z3="-0.926671"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0293,.2084,.0692;-.9366,.0868,1.7957;.8027,-.1731,-.5503;-2.4181,1.571,-.056;-1.1228,.8728,-2.3747;-1.8032,-1.2567,-.4466;.2551,2.2538,.1346;1.0759,2.148,-.3888;-.1994,3.0286,-.2522;-2.5654,1.8582,-.9808;-1.5789,.1461,-2.8471;-.1987,.8067,-2.6926;.8613,-1.0749,-.9267;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79234946</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131461</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">0.00043366</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">0.00131461</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043366</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01192453</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">0.00415983</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="-1.029698"
                                 y3="0.20962"
                                 z3="0.070614"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.935213"
                                 y3="0.088259"
                                 z3="1.79698"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.801572"
                                 y3="-0.172374"
                                 z3="-0.552146"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.419066"
                                 y3="1.573329"
                                 z3="-0.054151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.117685"
                                 y3="0.8764"
                                 z3="-2.372021"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.802967"
                                 y3="-1.25562"
                                 z3="-0.445182"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.255037"
                                 y3="2.252032"
                                 z3="0.133278"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.072597"
                                 y3="2.146946"
                                 z3="-0.395245"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.206352"
                                 y3="3.022121"
                                 z3="-0.254768"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.564441"
                                 y3="1.854527"
                                 z3="-0.981306"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.578983"
                                 y3="0.15579"
                                 z3="-2.848766"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.191374"
                                 y3="0.797084"
                                 z3="-2.680635"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.859264"
                                 y3="-1.0724"
                                 z3="-0.932825"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0297,.2096,.0706;-.9352,.0883,1.797;.8016,-.1724,-.5521;-2.4191,1.5733,-.0542;-1.1177,.8764,-2.372;-1.803,-1.2556,-.4452;.255,2.252,.1333;1.0726,2.1469,-.3952;-.2064,3.0221,-.2548;-2.5644,1.8545,-.9813;-1.579,.1558,-2.8488;-.1914,.7971,-2.6806;.8593,-1.0724,-.9328;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">-2.79234745</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067967</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">0.00026424</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">0.00067967</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026424</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01335164</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">0.00390145</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="-1.029022"
                                 y3="0.210344"
                                 z3="0.070232"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.933367"
                                 y3="0.08827"
                                 z3="1.796548"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.801564"
                                 y3="-0.171961"
                                 z3="-0.555373"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.41982"
                                 y3="1.574691"
                                 z3="-0.052945"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.113011"
                                 y3="0.880053"
                                 z3="-2.369847"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.802489"
                                 y3="-1.25454"
                                 z3="-0.446298"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.252587"
                                 y3="2.251941"
                                 z3="0.132371"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.069816"
                                 y3="2.147414"
                                 z3="-0.396442"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.212944"
                                 y3="3.018285"
                                 z3="-0.258314"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.560761"
                                 y3="1.853195"
                                 z3="-0.981731"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.584636"
                                 y3="0.167175"
                                 z3="-2.847994"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.186386"
                                 y3="0.783733"
                                 z3="-2.672898"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.86116"
                                 y3="-1.072885"
                                 z3="-0.933483"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" 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="H6MoO6"/>
                        <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.029,.2103,.0702;-.9334,.0883,1.7965;.8016,-.172,-.5554;-2.4198,1.5747,-.0529;-1.113,.8801,-2.3698;-1.8025,-1.2545,-.4463;.2526,2.2519,.1324;1.0698,2.1474,-.3964;-.2129,3.0183,-.2583;-2.5608,1.8532,-.9817;-1.5846,.1672,-2.848;-.1864,.7837,-2.6729;.8612,-1.0729,-.9335;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.79234048</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034958</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">0.00012860</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">0.00034958</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00012860</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166328</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">0.00068189</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">0</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Mo O O O O O O H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">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</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">976.3538 1046.0235 1154.4968</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">41.783</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">28.557</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">31.999</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">102.340</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">54.485</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">56.262</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">33.133</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">39.095</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">834.55</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">95.03</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">974.89</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.128039</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="33">-115.522 -79.838 98.548 121.599 141.403 162.211 175.747 194.226 211.320 250.708 261.238 269.184 279.266 320.688 361.809 425.286 437.870 490.958 551.400 580.486 595.560 771.259 793.797 896.837 929.118 1531.757 1571.151 3607.184 3613.823 3633.543 3654.851 3688.583 3706.182</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="13">Mo O O O O O O H H H H H H</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="33"
                            units="nonsi:cm-1">-115.521653 -79.837540 98.548319 121.598561 141.403031 162.210810 175.746973 194.225738 211.319766 250.708335 261.238293 269.184227 279.266003 320.688083 361.809423 425.286137 437.869699 490.957905 551.400273 580.486087 595.559825 771.259116 793.796938 896.837311 929.117734 1531.756767 1571.150542 3607.184286 3613.823105 3633.542868 3654.851308 3688.582957 3706.181930</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="33"
                            units="nonsi2:1e-40.esu2.cm2">2302.833996 4049.154544 906.720006 112.687195 1819.940841 1939.355975 1466.970849 1417.165714 1040.144562 217.996421 457.663264 487.634832 577.442907 3335.348105 2004.144802 853.185657 1830.710875 131.705386 425.008624 982.387805 2930.074125 223.664825 1008.491792 2444.868252 939.059500 438.126979 358.251956 71.119942 92.830878 243.770881 202.297433 185.380333 202.421993</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="33"
                            units="nonsi2:km.mole-1">-66.681306 -81.030696 22.397549 3.434639 64.505101 78.852487 64.623044 68.993073 55.094963 13.699232 29.968221 32.902008 40.420827 268.103238 181.755282 90.950029 200.929047 16.207867 58.741197 142.939694 437.403316 43.239043 200.659561 549.600601 218.696549 168.216222 141.086169 64.303971 84.088657 222.019022 185.326769 171.396237 188.045307</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">-115.522 -79.838</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">71.580 280.468</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.185 -0.238</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">-0.155 0.156</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.101 0.041</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">66.854 80.496</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00086513 0.00634851</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">4.461697 2.132596</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">976.3538 1046.0235 1154.4968</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">41.783</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">28.557</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">37.640</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">107.980</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">55.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.541</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">36.811</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">42.772</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-1.029022"
                        y3="0.210344"
                        z3="0.070232"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.933367"
                        y3="0.08827"
                        z3="1.796548"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.801564"
                        y3="-0.171961"
                        z3="-0.555373"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.41982"
                        y3="1.574691"
                        z3="-0.052945"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.113011"
                        y3="0.880053"
                        z3="-2.369847"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.802489"
                        y3="-1.25454"
                        z3="-0.446298"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.252587"
                        y3="2.251941"
                        z3="0.132371"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.069816"
                        y3="2.147414"
                        z3="-0.396442"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.212944"
                        y3="3.018285"
                        z3="-0.258314"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.560761"
                        y3="1.853195"
                        z3="-0.981731"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.584636"
                        y3="0.167175"
                        z3="-2.847994"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.186386"
                        y3="0.783733"
                        z3="-2.672898"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.86116"
                        y3="-1.072885"
                        z3="-0.933483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" 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="H6MoO6"/>
               <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+2;;;;;;/p-2/rH2MoO4.2H2O/c2-1(3,4)5;;/h2-3H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.029,.2103,.0702;-.9334,.0883,1.7965;.8016,-.172,-.5554;-2.4198,1.5747,-.0529;-1.113,.8801,-2.3698;-1.8025,-1.2545,-.4463;.2526,2.2519,.1324;1.0698,2.1474,-.3964;-.2129,3.0183,-.2583;-2.5608,1.8532,-.9817;-1.5846,.1672,-2.848;-.1864,.7837,-2.6729;.8612,-1.0729,-.9335;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV: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">19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</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">-9.588 -9.202 -9.174 -8.677 -8.229 -8.132 -7.821 -7.329 -7.228 -7.121 -3.105 -2.876 -2.704 -1.068 -0.393 -0.133 0.372 0.395 0.494 1.617</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">0.00000000010751</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00004652538846</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00004493287075</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Mo O O O O O O H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">2.2240 -0.7121 -0.7957 -0.7690 -0.7024 -0.7209 -0.6642 0.3748 0.3813 0.3070 0.3813 0.3882 0.3076</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="13">2.0466 1.9764 1.8821 1.8851 1.8642 1.9739 1.8559 0.5456 0.5415 0.5826 0.5435 0.5341 0.5884</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="13">6.0860 4.7033 4.8825 4.8531 4.8035 4.7138 4.7739 0.0796 0.0771 0.1103 0.0753 0.0777 0.1040</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="13">3.6435 0.0324 0.0311 0.0308 0.0346 0.0332 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="13">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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="13">Mo O O O O O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="13">3.121156 -0.989878 -0.679146 -0.694173 -0.242278 -0.986217 -0.259443 0.136151 0.139085 0.092491 0.137218 0.129692 0.095342</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="13">2.237723 -0.730079 -0.816947 -0.864094 -0.594283 -0.753990 -0.748503 0.414607 0.416840 0.385209 0.356736 0.337784 0.358996</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="13">2.576405 -0.823282 -0.955046 -0.876336 -0.761498 -0.847094 -0.773427 0.447976 0.408031 0.380065 0.419038 0.385903 0.419265</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.34098934 3.48271413 -9.19164021</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">10.38160668</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.04081036 -1.55586065 6.84747254 5.81347218 -6.03809797 4.22733818</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-45.5943</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">66.3497</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-35.6829</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-59.8377</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.2183</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-75.9835</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:48  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:49  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep04-2023 20:04:50  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.60213940</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.70647482</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.67619125</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.77018941</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.78306627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.78638532</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.78852765</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.78986205</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79093545</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79135996</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79147454</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79169287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79176164</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79180689</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79185009</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79187571</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79189135</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79189782</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79193487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79201519</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79207100</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79209215</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79214382</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79218324</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79192462</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79214376</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79227217</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79233361</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79235734</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79234946</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79234745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2.79234048</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
