<?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">Nov14-2019 12:52:54</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="2.5424"
                        y3="0.0224"
                        z3="-0.1517"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.3061"
                        y3="0.1058"
                        z3="-0.0314"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.1365"
                        y3="-2.2168"
                        z3="-0.7055"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.1259"
                        y3="2.1731"
                        z3="-1.1486"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.0703"
                        y3="0.0135"
                        z3="2.1726"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.5405"
                        y3="0.0507"
                        z3="-0.9763"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.2546"
                        y3="0.0098"
                        z3="-0.3399"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.9615"
                        y3="-0.0526"
                        z3="-0.4915"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.8283"
                        y3="-1.5458"
                        z3="-0.8047"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0056"
                        y3="1.9306"
                        z3="-0.4493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.0963"
                        y3="0.0284"
                        z3="1.6384"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.9186"
                        y3="-0.0332"
                        z3="1.8058"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.1791"
                        y3="-2.2021"
                        z3="-2.6126"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.3280"
                        y3="2.4528"
                        z3="-2.8393"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.0657"
                        y3="-3.8982"
                        z3="-0.4480"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.1316"
                        y3="3.7440"
                        z3="-0.4506"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1384"
                        y3="-1.6128"
                        z3="1.2795"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.0903"
                        y3="1.6298"
                        z3="1.5207"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.1837"
                        y3="-0.1607"
                        z3="4.0273"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.9446"
                        y3="-1.8936"
                        z3="-0.3342"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.7869"
                        y3="1.4910"
                        z3="-1.0067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3047"
                        y3="-1.2974"
                        z3="-2.9808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HMo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5424,.0224,-.1517;-2.3061,.1058,-.0314;-.1365,-2.2168,-.7055;-.1259,2.1731,-1.1486;.0703,.0135,2.1726;-.5405,.0507,-.9763;4.2546,.0098,-.3399;-3.9615,-.0526,-.4915;1.8283,-1.5458,-.8047;-2.0056,1.9306,-.4493;2.0963,.0284,1.6384;-1.9186,-.0332,1.8058;-.1791,-2.2021,-2.6126;-.328,2.4528,-2.8393;.0657,-3.8982,-.448;.1316,3.744,-.4506;.1384,-1.6128,1.2795;.0903,1.6298,1.5207;.1837,-.1607,4.0273;-1.9446,-1.8936,-.3342;1.7869,1.491,-1.0067;-.3047,-1.2974,-2.9808;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="173" startLine="171">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="177" startLine="175">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="186" startLine="179">
                     <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">Nov14-2019 12:52:52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Nov14-2019 12:52:53</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">Nov14-2019 12:52:51</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">-6.34479326</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15829403</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">0.02864641</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">0.15829403</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02864641</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07544654</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">0.01375322</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="2.541632"
                                 y3="0.015418"
                                 z3="-0.14708"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307242"
                                 y3="0.101035"
                                 z3="-0.023763"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.137561"
                                 y3="-2.22134"
                                 z3="-0.698447"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.127174"
                                 y3="2.168977"
                                 z3="-1.138032"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.070768"
                                 y3="0.011195"
                                 z3="2.177445"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.542222"
                                 y3="0.046813"
                                 z3="-0.96954"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.258895"
                                 y3="0.004694"
                                 z3="-0.338847"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.968482"
                                 y3="-0.056832"
                                 z3="-0.485603"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.829359"
                                 y3="-1.553747"
                                 z3="-0.803199"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.007645"
                                 y3="1.929686"
                                 z3="-0.442666"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.111432"
                                 y3="0.02218"
                                 z3="1.637348"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.936041"
                                 y3="-0.039096"
                                 z3="1.806699"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.173105"
                                 y3="-2.186224"
                                 z3="-2.610773"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.328301"
                                 y3="2.444609"
                                 z3="-2.833569"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.060157"
                                 y3="-3.911679"
                                 z3="-0.464512"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.128632"
                                 y3="3.747379"
                                 z3="-0.450307"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.1395"
                                 y3="-1.638906"
                                 z3="1.279434"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.09407"
                                 y3="1.658678"
                                 z3="1.533074"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.182231"
                                 y3="-0.115764"
                                 z3="3.951856"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.948524"
                                 y3="-1.899145"
                                 z3="-0.335493"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.786123"
                                 y3="1.487956"
                                 z3="-1.002189"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.289275"
                                 y3="-1.277103"
                                 z3="-2.968831"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5416,.0154,-.1471;-2.3072,.101,-.0238;-.1376,-2.2213,-.6984;-.1272,2.169,-1.138;.0708,.0112,2.1774;-.5422,.0468,-.9695;4.2589,.0047,-.3388;-3.9685,-.0568,-.4856;1.8294,-1.5537,-.8032;-2.0076,1.9297,-.4427;2.1114,.0222,1.6373;-1.936,-.0391,1.8067;-.1731,-2.1862,-2.6108;-.3283,2.4446,-2.8336;.0602,-3.9117,-.4645;.1286,3.7474,-.4503;.1395,-1.6389,1.2794;.0941,1.6587,1.5331;.1822,-.1158,3.9519;-1.9485,-1.8991,-.3355;1.7861,1.488,-1.0022;-.2893,-1.2771,-2.9688;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.35643548</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06427460</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">0.01335097</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">0.06427460</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01335097</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08053256</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">0.01754526</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="2.541477"
                                 y3="0.005719"
                                 z3="-0.151334"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.311744"
                                 y3="0.094289"
                                 z3="-0.019577"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.139572"
                                 y3="-2.228658"
                                 z3="-0.681235"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.128343"
                                 y3="2.163932"
                                 z3="-1.117395"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.069757"
                                 y3="0.013702"
                                 z3="2.172647"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.543179"
                                 y3="0.041679"
                                 z3="-0.956093"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.259935"
                                 y3="-0.00332"
                                 z3="-0.347483"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.975061"
                                 y3="-0.06285"
                                 z3="-0.482717"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.831206"
                                 y3="-1.565327"
                                 z3="-0.804372"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.011971"
                                 y3="1.92823"
                                 z3="-0.436571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.130787"
                                 y3="0.016762"
                                 z3="1.627041"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.962742"
                                 y3="-0.044804"
                                 z3="1.801175"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.161851"
                                 y3="-2.164118"
                                 z3="-2.601042"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.325471"
                                 y3="2.428644"
                                 z3="-2.81669"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.049674"
                                 y3="-3.926685"
                                 z3="-0.487478"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.124199"
                                 y3="3.750416"
                                 z3="-0.445131"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.141174"
                                 y3="-1.671797"
                                 z3="1.278691"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.097681"
                                 y3="1.684728"
                                 z3="1.551964"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.182185"
                                 y3="-0.053158"
                                 z3="3.871324"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.956554"
                                 y3="-1.906918"
                                 z3="-0.341089"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78536"
                                 y3="1.485252"
                                 z3="-0.99915"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.25972"
                                 y3="-1.246935"
                                 z3="-2.942478"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5415,.0057,-.1513;-2.3117,.0943,-.0196;-.1396,-2.2287,-.6812;-.1283,2.1639,-1.1174;.0698,.0137,2.1726;-.5432,.0417,-.9561;4.2599,-.0033,-.3475;-3.9751,-.0629,-.4827;1.8312,-1.5653,-.8044;-2.012,1.9282,-.4366;2.1308,.0168,1.627;-1.9627,-.0448,1.8012;-.1619,-2.1641,-2.601;-.3255,2.4286,-2.8167;.0497,-3.9267,-.4875;.1242,3.7504,-.4451;.1412,-1.6718,1.2787;.0977,1.6847,1.552;.1822,-.0532,3.8713;-1.9566,-1.9069,-.3411;1.7854,1.4853,-.9991;-.2597,-1.2469,-2.9425;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.35983352</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05389601</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">0.01046939</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">0.05389601</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01046939</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01726566</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">0.00403890</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="2.54211"
                                 y3="0.004052"
                                 z3="-0.15688"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.31347"
                                 y3="0.093223"
                                 z3="-0.022238"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.140614"
                                 y3="-2.231094"
                                 z3="-0.675794"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.128856"
                                 y3="2.164013"
                                 z3="-1.113765"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.06895"
                                 y3="0.015999"
                                 z3="2.16706"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.54176"
                                 y3="0.041128"
                                 z3="-0.952215"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.260631"
                                 y3="-0.004909"
                                 z3="-0.35414"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.976839"
                                 y3="-0.063726"
                                 z3="-0.485797"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.832015"
                                 y3="-1.567763"
                                 z3="-0.806626"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.01317"
                                 y3="1.928401"
                                 z3="-0.437432"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.133376"
                                 y3="0.016436"
                                 z3="1.622416"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.968219"
                                 y3="-0.045599"
                                 z3="1.798051"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.158658"
                                 y3="-2.159524"
                                 z3="-2.59742"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.32556"
                                 y3="2.42432"
                                 z3="-2.813865"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.04592"
                                 y3="-3.930837"
                                 z3="-0.492395"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.123493"
                                 y3="3.752268"
                                 z3="-0.444981"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.141635"
                                 y3="-1.677265"
                                 z3="1.276208"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.097218"
                                 y3="1.687585"
                                 z3="1.553085"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.184175"
                                 y3="-0.045814"
                                 z3="3.88859"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.95967"
                                 y3="-1.908175"
                                 z3="-0.344724"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784967"
                                 y3="1.485869"
                                 z3="-1.000937"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.250448"
                                 y3="-1.239805"
                                 z3="-2.933194"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5421,.0041,-.1569;-2.3135,.0932,-.0222;-.1406,-2.2311,-.6758;-.1289,2.164,-1.1138;.0689,.016,2.1671;-.5418,.0411,-.9522;4.2606,-.0049,-.3541;-3.9768,-.0637,-.4858;1.832,-1.5678,-.8066;-2.0132,1.9284,-.4374;2.1334,.0164,1.6224;-1.9682,-.0456,1.7981;-.1587,-2.1595,-2.5974;-.3256,2.4243,-2.8139;.0459,-3.9308,-.4924;.1235,3.7523,-.445;.1416,-1.6773,1.2762;.0972,1.6876,1.5531;.1842,-.0458,3.8886;-1.9597,-1.9082,-.3447;1.785,1.4859,-1.0009;-.2504,-1.2398,-2.9332;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36080944</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02363673</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">0.00484373</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">0.02363673</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484373</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03506397</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">0.01154389</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="2.544355"
                                 y3="-0.001656"
                                 z3="-0.1731"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.318974"
                                 y3="0.089508"
                                 z3="-0.028362"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.144494"
                                 y3="-2.239737"
                                 z3="-0.654513"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.130616"
                                 y3="2.164306"
                                 z3="-1.09893"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.066628"
                                 y3="0.02289"
                                 z3="2.150427"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.536573"
                                 y3="0.039402"
                                 z3="-0.935732"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.262478"
                                 y3="-0.009829"
                                 z3="-0.373558"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.982267"
                                 y3="-0.065932"
                                 z3="-0.492728"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.835225"
                                 y3="-1.575657"
                                 z3="-0.811826"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.016761"
                                 y3="1.928813"
                                 z3="-0.436996"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.140854"
                                 y3="0.014729"
                                 z3="1.608744"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.984606"
                                 y3="-0.049278"
                                 z3="1.790383"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147389"
                                 y3="-2.144029"
                                 z3="-2.582117"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.326904"
                                 y3="2.410527"
                                 z3="-2.801038"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.032726"
                                 y3="-3.944046"
                                 z3="-0.505421"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.122101"
                                 y3="3.75773"
                                 z3="-0.441617"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.143251"
                                 y3="-1.693866"
                                 z3="1.268851"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095093"
                                 y3="1.693609"
                                 z3="1.558191"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.186947"
                                 y3="-0.018626"
                                 z3="3.889652"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.970233"
                                 y3="-1.912113"
                                 z3="-0.354979"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.783575"
                                 y3="1.487783"
                                 z3="-1.004193"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.21719"
                                 y3="-1.215746"
                                 z3="-2.89813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5444,-.0017,-.1731;-2.319,.0895,-.0284;-.1445,-2.2397,-.6545;-.1306,2.1643,-1.0989;.0666,.0229,2.1504;-.5366,.0394,-.9357;4.2625,-.0098,-.3736;-3.9823,-.0659,-.4927;1.8352,-1.5757,-.8118;-2.0168,1.9288,-.437;2.1409,.0147,1.6087;-1.9846,-.0493,1.7904;-.1474,-2.144,-2.5821;-.3269,2.4105,-2.801;.0327,-3.944,-.5054;.1221,3.7577,-.4416;.1433,-1.6939,1.2689;.0951,1.6936,1.5582;.1869,-.0186,3.8897;-1.9702,-1.9121,-.355;1.7836,1.4878,-1.0042;-.2172,-1.2157,-2.8981;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36150343</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02179838</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">0.00447623</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">0.02179838</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00447623</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01877635</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">0.00558689</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="2.545671"
                                 y3="-0.003961"
                                 z3="-0.180017"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.321249"
                                 y3="0.08773"
                                 z3="-0.030739"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.146999"
                                 y3="-2.244884"
                                 z3="-0.643552"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.131731"
                                 y3="2.165118"
                                 z3="-1.092355"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.065686"
                                 y3="0.026241"
                                 z3="2.143004"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.532714"
                                 y3="0.039016"
                                 z3="-0.925564"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.263674"
                                 y3="-0.011625"
                                 z3="-0.38123"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.984615"
                                 y3="-0.065846"
                                 z3="-0.495474"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.837568"
                                 y3="-1.578455"
                                 z3="-0.8141"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.018013"
                                 y3="1.928727"
                                 z3="-0.435578"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.141482"
                                 y3="0.0138"
                                 z3="1.603146"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.989171"
                                 y3="-0.051971"
                                 z3="1.78826"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.142795"
                                 y3="-2.137493"
                                 z3="-2.573857"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.32965"
                                 y3="2.405422"
                                 z3="-2.795097"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.02604"
                                 y3="-3.950929"
                                 z3="-0.508908"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.122755"
                                 y3="3.76052"
                                 z3="-0.440257"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.144412"
                                 y3="-1.699947"
                                 z3="1.264213"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093421"
                                 y3="1.696709"
                                 z3="1.558661"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.186795"
                                 y3="-0.009898"
                                 z3="3.876331"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.975623"
                                 y3="-1.913427"
                                 z3="-0.359697"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.782795"
                                 y3="1.488894"
                                 z3="-1.004829"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.200513"
                                 y3="-1.204959"
                                 z3="-2.879353"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5457,-.004,-.18;-2.3212,.0877,-.0307;-.147,-2.2449,-.6436;-.1317,2.1651,-1.0924;.0657,.0262,2.143;-.5327,.039,-.9256;4.2637,-.0116,-.3812;-3.9846,-.0658,-.4955;1.8376,-1.5785,-.8141;-2.018,1.9287,-.4356;2.1415,.0138,1.6031;-1.9892,-.052,1.7883;-.1428,-2.1375,-2.5739;-.3296,2.4054,-2.7951;.026,-3.9509,-.5089;.1228,3.7605,-.4403;.1444,-1.6999,1.2642;.0934,1.6967,1.5587;.1868,-.0099,3.8763;-1.9756,-1.9134,-.3597;1.7828,1.4889,-1.0048;-.2005,-1.205,-2.8794;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36188859</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01451953</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">0.00337480</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">0.01451953</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337480</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04472416</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">0.01265695</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="2.548498"
                                 y3="-0.008157"
                                 z3="-0.19552"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.325738"
                                 y3="0.083687"
                                 z3="-0.036333"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.154107"
                                 y3="-2.258442"
                                 z3="-0.619044"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.134811"
                                 y3="2.168389"
                                 z3="-1.079683"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.063961"
                                 y3="0.03463"
                                 z3="2.125958"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.521255"
                                 y3="0.039251"
                                 z3="-0.89921"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266606"
                                 y3="-0.014378"
                                 z3="-0.396419"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.989327"
                                 y3="-0.063293"
                                 z3="-0.502032"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.844334"
                                 y3="-1.582887"
                                 z3="-0.820237"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.020276"
                                 y3="1.927743"
                                 z3="-0.431227"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.135992"
                                 y3="0.011965"
                                 z3="1.59081"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.991699"
                                 y3="-0.059848"
                                 z3="1.784796"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.133239"
                                 y3="-2.124678"
                                 z3="-2.554619"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.339838"
                                 y3="2.397012"
                                 z3="-2.783212"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.009563"
                                 y3="-3.967514"
                                 z3="-0.511768"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.126704"
                                 y3="3.767217"
                                 z3="-0.438607"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.147387"
                                 y3="-1.710826"
                                 z3="1.251649"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.088276"
                                 y3="1.705056"
                                 z3="1.554676"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.185367"
                                 y3="-0.000141"
                                 z3="3.845193"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.988236"
                                 y3="-1.914874"
                                 z3="-0.371453"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78085"
                                 y3="1.491822"
                                 z3="-1.006083"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.161785"
                                 y3="-1.182949"
                                 z3="-2.834629"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5485,-.0082,-.1955;-2.3257,.0837,-.0363;-.1541,-2.2584,-.619;-.1348,2.1684,-1.0797;.064,.0346,2.126;-.5213,.0393,-.8992;4.2666,-.0144,-.3964;-3.9893,-.0633,-.502;1.8443,-1.5829,-.8202;-2.0203,1.9277,-.4312;2.136,.012,1.5908;-1.9917,-.0598,1.7848;-.1332,-2.1247,-2.5546;-.3398,2.397,-2.7832;.0096,-3.9675,-.5118;.1267,3.7672,-.4386;.1474,-1.7108,1.2516;.0883,1.7051,1.5547;.1854,-.0001,3.8452;-1.9882,-1.9149,-.3715;1.7809,1.4918,-1.0061;-.1618,-1.1829,-2.8346;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36243708</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00804649</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">0.00224358</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">0.00804649</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224358</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01115342</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">0.00354072</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="2.548852"
                                 y3="-0.008887"
                                 z3="-0.199159"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.326678"
                                 y3="0.08224"
                                 z3="-0.037501"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.157104"
                                 y3="-2.26328"
                                 z3="-0.614253"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.135972"
                                 y3="2.169939"
                                 z3="-1.077441"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.064072"
                                 y3="0.037924"
                                 z3="2.121278"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.517014"
                                 y3="0.040108"
                                 z3="-0.890312"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.267402"
                                 y3="-0.014241"
                                 z3="-0.397792"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.990496"
                                 y3="-0.060967"
                                 z3="-0.503325"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.847551"
                                 y3="-1.583279"
                                 z3="-0.822851"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.020883"
                                 y3="1.926579"
                                 z3="-0.429047"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.129437"
                                 y3="0.011838"
                                 z3="1.587536"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.986289"
                                 y3="-0.063192"
                                 z3="1.784458"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.131542"
                                 y3="-2.122956"
                                 z3="-2.55059"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.344869"
                                 y3="2.396914"
                                 z3="-2.7808"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.00424"
                                 y3="-3.972808"
                                 z3="-0.509712"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.129359"
                                 y3="3.769012"
                                 z3="-0.438795"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148597"
                                 y3="-1.712673"
                                 z3="1.247813"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.086127"
                                 y3="1.70935"
                                 z3="1.5507"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.184559"
                                 y3="-0.001738"
                                 z3="3.8393"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.991923"
                                 y3="-1.914427"
                                 z3="-0.375251"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78043"
                                 y3="1.492538"
                                 z3="-1.006487"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.150632"
                                 y3="-1.17921"
                                 z3="-2.82476"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5489,-.0089,-.1992;-2.3267,.0822,-.0375;-.1571,-2.2633,-.6143;-.136,2.1699,-1.0774;.0641,.0379,2.1213;-.517,.0401,-.8903;4.2674,-.0142,-.3978;-3.9905,-.061,-.5033;1.8476,-1.5833,-.8229;-2.0209,1.9266,-.429;2.1294,.0118,1.5875;-1.9863,-.0632,1.7845;-.1315,-2.123,-2.5506;-.3449,2.3969,-2.7808;.0042,-3.9728,-.5097;.1294,3.769,-.4388;.1486,-1.7127,1.2478;.0861,1.7093,1.5507;.1846,-.0017,3.8393;-1.9919,-1.9144,-.3753;1.7804,1.4925,-1.0065;-.1506,-1.1792,-2.8248;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36260350</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00683013</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">0.00209874</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">0.00683013</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209874</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02330949</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">0.00717252</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="2.547875"
                                 y3="-0.010464"
                                 z3="-0.205058"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.328654"
                                 y3="0.078629"
                                 z3="-0.038046"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.164136"
                                 y3="-2.272875"
                                 z3="-0.610094"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138252"
                                 y3="2.172704"
                                 z3="-1.073264"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.065842"
                                 y3="0.045565"
                                 z3="2.111913"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.50964"
                                 y3="0.04273"
                                 z3="-0.872336"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.26795"
                                 y3="-0.013163"
                                 z3="-0.395429"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.993909"
                                 y3="-0.055199"
                                 z3="-0.50297"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.855102"
                                 y3="-1.583987"
                                 z3="-0.829834"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.02308"
                                 y3="1.923089"
                                 z3="-0.423577"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.111271"
                                 y3="0.011759"
                                 z3="1.580567"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.968133"
                                 y3="-0.071253"
                                 z3="1.783836"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.12745"
                                 y3="-2.121602"
                                 z3="-2.545847"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.355105"
                                 y3="2.398401"
                                 z3="-2.776086"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.007329"
                                 y3="-3.982559"
                                 z3="-0.503685"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.135611"
                                 y3="3.77175"
                                 z3="-0.438781"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.150277"
                                 y3="-1.717572"
                                 z3="1.241469"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.081478"
                                 y3="1.721117"
                                 z3="1.541552"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.183445"
                                 y3="-0.00302"
                                 z3="3.833207"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.998936"
                                 y3="-1.912822"
                                 z3="-0.383252"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.780322"
                                 y3="1.49328"
                                 z3="-1.007977"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.127322"
                                 y3="-1.175726"
                                 z3="-2.813303"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5479,-.0105,-.2051;-2.3287,.0786,-.038;-.1641,-2.2729,-.6101;-.1383,2.1727,-1.0733;.0658,.0456,2.1119;-.5096,.0427,-.8723;4.2679,-.0132,-.3954;-3.9939,-.0552,-.503;1.8551,-1.584,-.8298;-2.0231,1.9231,-.4236;2.1113,.0118,1.5806;-1.9681,-.0713,1.7838;-.1275,-2.1216,-2.5458;-.3551,2.3984,-2.7761;-.0073,-3.9826,-.5037;.1356,3.7717,-.4388;.1503,-1.7176,1.2415;.0815,1.7211,1.5416;.1834,-.003,3.8332;-1.9989,-1.9128,-.3833;1.7803,1.4933,-1.008;-.1273,-1.1757,-2.8133;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36285437</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00397864</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">0.00109577</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">0.00397864</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109577</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00545995</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">0.00184403</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="2.547008"
                                 y3="-0.010977"
                                 z3="-0.205965"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.329558"
                                 y3="0.077525"
                                 z3="-0.037182"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.165603"
                                 y3="-2.274332"
                                 z3="-0.610767"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138372"
                                 y3="2.172565"
                                 z3="-1.070893"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.067075"
                                 y3="0.047233"
                                 z3="2.109176"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.509111"
                                 y3="0.043477"
                                 z3="-0.867856"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.26752"
                                 y3="-0.012765"
                                 z3="-0.393388"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.995484"
                                 y3="-0.053651"
                                 z3="-0.500797"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.856994"
                                 y3="-1.584526"
                                 z3="-0.831891"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.024381"
                                 y3="1.922212"
                                 z3="-0.422287"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.107797"
                                 y3="0.011152"
                                 z3="1.578923"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.964125"
                                 y3="-0.072841"
                                 z3="1.783227"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.125457"
                                 y3="-2.121134"
                                 z3="-2.5455"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.355625"
                                 y3="2.396756"
                                 z3="-2.7739"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.010146"
                                 y3="-3.984017"
                                 z3="-0.503506"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.13577"
                                 y3="3.772315"
                                 z3="-0.438303"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.149915"
                                 y3="-1.721425"
                                 z3="1.240739"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080655"
                                 y3="1.724132"
                                 z3="1.54079"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.183631"
                                 y3="0.00191"
                                 z3="3.831392"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.000359"
                                 y3="-1.912458"
                                 z3="-0.385493"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.780943"
                                 y3="1.493438"
                                 z3="-1.008805"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.121862"
                                 y3="-1.175806"
                                 z3="-2.814709"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.547,-.011,-.206;-2.3296,.0775,-.0372;-.1656,-2.2743,-.6108;-.1384,2.1726,-1.0709;.0671,.0472,2.1092;-.5091,.0435,-.8679;4.2675,-.0128,-.3934;-3.9955,-.0537,-.5008;1.857,-1.5845,-.8319;-2.0244,1.9222,-.4223;2.1078,.0112,1.5789;-1.9641,-.0728,1.7832;-.1255,-2.1211,-2.5455;-.3556,2.3968,-2.7739;-.0101,-3.984,-.5035;.1358,3.7723,-.4383;.1499,-1.7214,1.2407;.0807,1.7241,1.5408;.1836,.0019,3.8314;-2.0004,-1.9125,-.3855;1.7809,1.4934,-1.0088;-.1219,-1.1758,-2.8147;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36289610</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329757</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">0.00082427</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">0.00329757</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082427</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00929247</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">0.00276989</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="2.545707"
                                 y3="-0.011463"
                                 z3="-0.206341"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.331137"
                                 y3="0.076388"
                                 z3="-0.035103"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.166816"
                                 y3="-2.274715"
                                 z3="-0.612417"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138002"
                                 y3="2.171611"
                                 z3="-1.066786"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.069663"
                                 y3="0.049029"
                                 z3="2.105244"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.508629"
                                 y3="0.044521"
                                 z3="-0.861335"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266521"
                                 y3="-0.012238"
                                 z3="-0.390113"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.998382"
                                 y3="-0.051769"
                                 z3="-0.496029"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.859143"
                                 y3="-1.585321"
                                 z3="-0.833823"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.026642"
                                 y3="1.921515"
                                 z3="-0.421356"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.105556"
                                 y3="0.009491"
                                 z3="1.578102"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.961158"
                                 y3="-0.074094"
                                 z3="1.782825"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.122565"
                                 y3="-2.120114"
                                 z3="-2.545514"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.354087"
                                 y3="2.391548"
                                 z3="-2.770492"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.013575"
                                 y3="-3.984587"
                                 z3="-0.504797"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.133451"
                                 y3="3.773435"
                                 z3="-0.437953"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148879"
                                 y3="-1.727991"
                                 z3="1.240456"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080146"
                                 y3="1.726862"
                                 z3="1.540757"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.184347"
                                 y3="0.011203"
                                 z3="3.827739"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.001893"
                                 y3="-1.911603"
                                 z3="-0.388699"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.782391"
                                 y3="1.493954"
                                 z3="-1.010018"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.115691"
                                 y3="-1.176879"
                                 z3="-2.821341"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5457,-.0115,-.2063;-2.3311,.0764,-.0351;-.1668,-2.2747,-.6124;-.138,2.1716,-1.0668;.0697,.049,2.1052;-.5086,.0445,-.8613;4.2665,-.0122,-.3901;-3.9984,-.0518,-.496;1.8591,-1.5853,-.8338;-2.0266,1.9215,-.4214;2.1056,.0095,1.5781;-1.9612,-.0741,1.7828;-.1226,-2.1201,-2.5455;-.3541,2.3915,-2.7705;-.0136,-3.9846,-.5048;.1335,3.7734,-.438;.1489,-1.728,1.2405;.0801,1.7269,1.5408;.1843,.0112,3.8277;-2.0019,-1.9116,-.3887;1.7824,1.494,-1.01;-.1157,-1.1769,-2.8213;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36294523</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00290619</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">0.00057682</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">0.00290619</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057682</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00501117</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">0.00170885</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="2.545246"
                                 y3="-0.011414"
                                 z3="-0.205915"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.332236"
                                 y3="0.076178"
                                 z3="-0.033597"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.167267"
                                 y3="-2.274084"
                                 z3="-0.613034"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137768"
                                 y3="2.170708"
                                 z3="-1.065079"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.07174"
                                 y3="0.049736"
                                 z3="2.102861"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.506853"
                                 y3="0.044963"
                                 z3="-0.856324"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265923"
                                 y3="-0.012313"
                                 z3="-0.388932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.000307"
                                 y3="-0.050789"
                                 z3="-0.492058"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.859708"
                                 y3="-1.585384"
                                 z3="-0.833502"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.027852"
                                 y3="1.921127"
                                 z3="-0.421833"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.105404"
                                 y3="0.007882"
                                 z3="1.579265"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.961095"
                                 y3="-0.07426"
                                 z3="1.783507"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.121196"
                                 y3="-2.118716"
                                 z3="-2.545644"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.353071"
                                 y3="2.386882"
                                 z3="-2.769371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.015485"
                                 y3="-3.984218"
                                 z3="-0.506139"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130358"
                                 y3="3.774327"
                                 z3="-0.439077"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148079"
                                 y3="-1.730747"
                                 z3="1.240165"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080147"
                                 y3="1.727517"
                                 z3="1.539467"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.185173"
                                 y3="0.014221"
                                 z3="3.825184"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.003018"
                                 y3="-1.910447"
                                 z3="-0.391139"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.783375"
                                 y3="1.494558"
                                 z3="-1.010084"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.111779"
                                 y3="-1.176945"
                                 z3="-2.825715"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5452,-.0114,-.2059;-2.3322,.0762,-.0336;-.1673,-2.2741,-.613;-.1378,2.1707,-1.0651;.0717,.0497,2.1029;-.5069,.045,-.8563;4.2659,-.0123,-.3889;-4.0003,-.0508,-.4921;1.8597,-1.5854,-.8335;-2.0279,1.9211,-.4218;2.1054,.0079,1.5793;-1.9611,-.0743,1.7835;-.1212,-2.1187,-2.5456;-.3531,2.3869,-2.7694;-.0155,-3.9842,-.5061;.1304,3.7743,-.4391;.1481,-1.7307,1.2402;.0801,1.7275,1.5395;.1852,.0142,3.8252;-2.003,-1.9104,-.3911;1.7834,1.4946,-1.0101;-.1118,-1.1769,-2.8257;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36297363</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228909</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">0.00053281</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">0.00228909</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053281</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01239230</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">0.00399108</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="2.544651"
                                 y3="-0.011009"
                                 z3="-0.204479"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.334973"
                                 y3="0.075958"
                                 z3="-0.029945"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.168157"
                                 y3="-2.271878"
                                 z3="-0.614153"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137361"
                                 y3="2.168051"
                                 z3="-1.062571"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.07685"
                                 y3="0.050958"
                                 z3="2.097538"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.501595"
                                 y3="0.045492"
                                 z3="-0.843932"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.264828"
                                 y3="-0.013087"
                                 z3="-0.387513"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.005101"
                                 y3="-0.049156"
                                 z3="-0.481775"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.860075"
                                 y3="-1.584929"
                                 z3="-0.831605"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.030328"
                                 y3="1.919657"
                                 z3="-0.42427"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.105892"
                                 y3="0.003998"
                                 z3="1.58284"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.962219"
                                 y3="-0.074042"
                                 z3="1.785571"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.118752"
                                 y3="-2.114312"
                                 z3="-2.546147"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.350893"
                                 y3="2.375344"
                                 z3="-2.768274"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.019521"
                                 y3="-3.982707"
                                 z3="-0.509685"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.122705"
                                 y3="3.775833"
                                 z3="-0.443127"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.14597"
                                 y3="-1.734991"
                                 z3="1.23945"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080328"
                                 y3="1.728607"
                                 z3="1.534811"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.1868"
                                 y3="0.017351"
                                 z3="3.819433"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.005761"
                                 y3="-1.907294"
                                 z3="-0.396666"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.785819"
                                 y3="1.496152"
                                 z3="-1.008879"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.10203"
                                 y3="-1.175215"
                                 z3="-2.833615"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5447,-.011,-.2045;-2.335,.076,-.0299;-.1682,-2.2719,-.6142;-.1374,2.1681,-1.0626;.0769,.051,2.0975;-.5016,.0455,-.8439;4.2648,-.0131,-.3875;-4.0051,-.0492,-.4818;1.8601,-1.5849,-.8316;-2.0303,1.9197,-.4243;2.1059,.004,1.5828;-1.9622,-.074,1.7856;-.1188,-2.1143,-2.5461;-.3509,2.3753,-2.7683;-.0195,-3.9827,-.5097;.1227,3.7758,-.4431;.146,-1.735,1.2394;.0803,1.7286,1.5348;.1868,.0174,3.8194;-2.0058,-1.9073,-.3967;1.7858,1.4962,-1.0089;-.102,-1.1752,-2.8336;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36302688</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194736</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">0.00056381</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">0.00194736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056381</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00909265</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">0.00283435</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="2.544801"
                                 y3="-0.010616"
                                 z3="-0.203195"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.337117"
                                 y3="0.075798"
                                 z3="-0.027238"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.168607"
                                 y3="-2.269643"
                                 z3="-0.615094"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137231"
                                 y3="2.165598"
                                 z3="-1.062017"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.080481"
                                 y3="0.051469"
                                 z3="2.094144"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.497411"
                                 y3="0.045383"
                                 z3="-0.834839"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.264607"
                                 y3="-0.014123"
                                 z3="-0.387506"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.008683"
                                 y3="-0.0491"
                                 z3="-0.473944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.859571"
                                 y3="-1.584195"
                                 z3="-0.8298"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.031855"
                                 y3="1.917857"
                                 z3="-0.427201"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.106912"
                                 y3="0.001606"
                                 z3="1.585574"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.963833"
                                 y3="-0.073265"
                                 z3="1.787083"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.117743"
                                 y3="-2.110431"
                                 z3="-2.546974"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.349114"
                                 y3="2.367161"
                                 z3="-2.768706"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.021837"
                                 y3="-3.980937"
                                 z3="-0.512618"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.117766"
                                 y3="3.775933"
                                 z3="-0.446689"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.144203"
                                 y3="-1.736019"
                                 z3="1.239209"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080539"
                                 y3="1.729177"
                                 z3="1.530509"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.187292"
                                 y3="0.017102"
                                 z3="3.816028"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.007461"
                                 y3="-1.90498"
                                 z3="-0.399926"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.787826"
                                 y3="1.497408"
                                 z3="-1.006504"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.095878"
                                 y3="-1.172399"
                                 z3="-2.837287"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5448,-.0106,-.2032;-2.3371,.0758,-.0272;-.1686,-2.2696,-.6151;-.1372,2.1656,-1.062;.0805,.0515,2.0941;-.4974,.0454,-.8348;4.2646,-.0141,-.3875;-4.0087,-.0491,-.4739;1.8596,-1.5842,-.8298;-2.0319,1.9179,-.4272;2.1069,.0016,1.5856;-1.9638,-.0733,1.7871;-.1177,-2.1104,-2.547;-.3491,2.3672,-2.7687;-.0218,-3.9809,-.5126;.1178,3.7759,-.4467;.1442,-1.736,1.2392;.0805,1.7292,1.5305;.1873,.0171,3.816;-2.0075,-1.905,-.3999;1.7878,1.4974,-1.0065;-.0959,-1.1724,-2.8373;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36305800</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188917</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">0.00056720</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">0.00188917</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056720</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01227231</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">0.00374257</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="2.546161"
                                 y3="-0.010669"
                                 z3="-0.202489"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.340543"
                                 y3="0.074993"
                                 z3="-0.024207"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.169283"
                                 y3="-2.266674"
                                 z3="-0.616122"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137505"
                                 y3="2.161691"
                                 z3="-1.062323"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.084347"
                                 y3="0.051932"
                                 z3="2.089657"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.492485"
                                 y3="0.044485"
                                 z3="-0.822567"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265701"
                                 y3="-0.016176"
                                 z3="-0.389013"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.014196"
                                 y3="-0.050748"
                                 z3="-0.463724"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.858476"
                                 y3="-1.583307"
                                 z3="-0.828443"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.033857"
                                 y3="1.914359"
                                 z3="-0.432525"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108466"
                                 y3="-0.000209"
                                 z3="1.58735"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.966575"
                                 y3="-0.071603"
                                 z3="1.788162"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.117161"
                                 y3="-2.103631"
                                 z3="-2.548123"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.346138"
                                 y3="2.357186"
                                 z3="-2.770286"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.023331"
                                 y3="-3.978391"
                                 z3="-0.516854"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.114339"
                                 y3="3.77427"
                                 z3="-0.451334"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.141851"
                                 y3="-1.735496"
                                 z3="1.239103"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.080092"
                                 y3="1.730189"
                                 z3="1.524463"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.186446"
                                 y3="0.015317"
                                 z3="3.811939"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.009475"
                                 y3="-1.902772"
                                 z3="-0.402841"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.790728"
                                 y3="1.498865"
                                 z3="-1.001471"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.088831"
                                 y3="-1.164826"
                                 z3="-2.835347"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5462,-.0107,-.2025;-2.3405,.075,-.0242;-.1693,-2.2667,-.6161;-.1375,2.1617,-1.0623;.0843,.0519,2.0897;-.4925,.0445,-.8226;4.2657,-.0162,-.389;-4.0142,-.0507,-.4637;1.8585,-1.5833,-.8284;-2.0339,1.9144,-.4325;2.1085,-.0002,1.5874;-1.9666,-.0716,1.7882;-.1172,-2.1036,-2.5481;-.3461,2.3572,-2.7703;-.0233,-3.9784,-.5169;.1143,3.7743,-.4513;.1419,-1.7355,1.2391;.0801,1.7302,1.5245;.1864,.0153,3.8119;-2.0095,-1.9028,-.4028;1.7907,1.4989,-1.0015;-.0888,-1.1648,-2.8353;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36309483</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00169749</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">0.00050628</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">0.00169749</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050628</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01284836</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">0.00385277</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="2.54852"
                                 y3="-0.011751"
                                 z3="-0.203291"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.34436"
                                 y3="0.07316"
                                 z3="-0.021889"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.170233"
                                 y3="-2.26482"
                                 z3="-0.616983"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138115"
                                 y3="2.157789"
                                 z3="-1.061588"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.087104"
                                 y3="0.053001"
                                 z3="2.084479"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.488476"
                                 y3="0.043428"
                                 z3="-0.809718"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.268131"
                                 y3="-0.017946"
                                 z3="-0.390273"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.020074"
                                 y3="-0.052995"
                                 z3="-0.454311"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.858812"
                                 y3="-1.583767"
                                 z3="-0.828484"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.036425"
                                 y3="1.910642"
                                 z3="-0.437685"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.10912"
                                 y3="-0.000034"
                                 z3="1.586595"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.968359"
                                 y3="-0.071213"
                                 z3="1.788091"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.11657"
                                 y3="-2.095407"
                                 z3="-2.548892"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.342591"
                                 y3="2.347444"
                                 z3="-2.770833"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.025294"
                                 y3="-3.977069"
                                 z3="-0.522307"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.11408"
                                 y3="3.771969"
                                 z3="-0.455031"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140284"
                                 y3="-1.736497"
                                 z3="1.239259"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.078357"
                                 y3="1.732031"
                                 z3="1.519715"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.18434"
                                 y3="0.017567"
                                 z3="3.807157"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.011446"
                                 y3="-1.901811"
                                 z3="-0.405328"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.79362"
                                 y3="1.499486"
                                 z3="-0.996939"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.083198"
                                 y3="-1.154424"
                                 z3="-2.828738"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5485,-.0118,-.2033;-2.3444,.0732,-.0219;-.1702,-2.2648,-.617;-.1381,2.1578,-1.0616;.0871,.053,2.0845;-.4885,.0434,-.8097;4.2681,-.0179,-.3903;-4.0201,-.053,-.4543;1.8588,-1.5838,-.8285;-2.0364,1.9106,-.4377;2.1091,0,1.5866;-1.9684,-.0712,1.7881;-.1166,-2.0954,-2.5489;-.3426,2.3474,-2.7708;-.0253,-3.9771,-.5223;.1141,3.772,-.455;.1403,-1.7365,1.2393;.0784,1.732,1.5197;.1843,.0176,3.8072;-2.0114,-1.9018,-.4053;1.7936,1.4995,-.9969;-.0832,-1.1544,-2.8287;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36311418</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225382</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">0.00052001</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">0.00225382</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052001</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00937131</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">0.00284536</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="2.550903"
                                 y3="-0.01303"
                                 z3="-0.204064"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.347029"
                                 y3="0.07162"
                                 z3="-0.020521"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.17056"
                                 y3="-2.263492"
                                 z3="-0.618134"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138676"
                                 y3="2.155038"
                                 z3="-1.060984"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.088216"
                                 y3="0.053644"
                                 z3="2.081188"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.485468"
                                 y3="0.042669"
                                 z3="-0.800347"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.270706"
                                 y3="-0.01882"
                                 z3="-0.390268"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.024157"
                                 y3="-0.054799"
                                 z3="-0.447843"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.860096"
                                 y3="-1.585038"
                                 z3="-0.82857"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.038508"
                                 y3="1.908188"
                                 z3="-0.441737"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.109413"
                                 y3="0.000976"
                                 z3="1.585481"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.969395"
                                 y3="-0.070901"
                                 z3="1.787818"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116627"
                                 y3="-2.08868"
                                 z3="-2.549715"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.339569"
                                 y3="2.340134"
                                 z3="-2.771217"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.026037"
                                 y3="-3.975957"
                                 z3="-0.526944"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.114859"
                                 y3="3.770344"
                                 z3="-0.458031"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139689"
                                 y3="-1.73801"
                                 z3="1.239984"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.076503"
                                 y3="1.733278"
                                 z3="1.517322"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.182098"
                                 y3="0.02007"
                                 z3="3.804051"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.012245"
                                 y3="-1.90163"
                                 z3="-0.406439"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.795697"
                                 y3="1.49908"
                                 z3="-0.994399"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.082685"
                                 y3="-1.145902"
                                 z3="-2.823624"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5509,-.013,-.2041;-2.347,.0716,-.0205;-.1706,-2.2635,-.6181;-.1387,2.155,-1.061;.0882,.0536,2.0812;-.4855,.0427,-.8003;4.2707,-.0188,-.3903;-4.0242,-.0548,-.4478;1.8601,-1.585,-.8286;-2.0385,1.9082,-.4417;2.1094,.001,1.5855;-1.9694,-.0709,1.7878;-.1166,-2.0887,-2.5497;-.3396,2.3401,-2.7712;-.026,-3.976,-.5269;.1149,3.7703,-.458;.1397,-1.738,1.24;.0765,1.7333,1.5173;.1821,.0201,3.8041;-2.0122,-1.9016,-.4064;1.7957,1.4991,-.9944;-.0827,-1.1459,-2.8236;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36312127</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216413</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">0.00047339</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">0.00216413</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047339</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00951982</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">0.00278984</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="2.553194"
                                 y3="-0.014388"
                                 z3="-0.205175"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.349378"
                                 y3="0.070268"
                                 z3="-0.019539"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.170658"
                                 y3="-2.262397"
                                 z3="-0.618772"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.139173"
                                 y3="2.152672"
                                 z3="-1.059998"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.088644"
                                 y3="0.054339"
                                 z3="2.078059"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.481896"
                                 y3="0.042141"
                                 z3="-0.790827"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.273204"
                                 y3="-0.019212"
                                 z3="-0.389898"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.027652"
                                 y3="-0.056031"
                                 z3="-0.442322"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.862298"
                                 y3="-1.58699"
                                 z3="-0.828311"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.040519"
                                 y3="1.906344"
                                 z3="-0.445402"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.10934"
                                 y3="0.00199"
                                 z3="1.584122"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.970369"
                                 y3="-0.070659"
                                 z3="1.78763"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116473"
                                 y3="-2.081565"
                                 z3="-2.549859"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.337147"
                                 y3="2.332346"
                                 z3="-2.771181"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.026648"
                                 y3="-3.975115"
                                 z3="-0.531539"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.115484"
                                 y3="3.769482"
                                 z3="-0.461519"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139464"
                                 y3="-1.740563"
                                 z3="1.240723"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.074648"
                                 y3="1.734557"
                                 z3="1.515894"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.179746"
                                 y3="0.022153"
                                 z3="3.800886"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.012993"
                                 y3="-1.901401"
                                 z3="-0.407584"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.797499"
                                 y3="1.498143"
                                 z3="-0.993515"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.08339"
                                 y3="-1.137332"
                                 z3="-2.818864"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5532,-.0144,-.2052;-2.3494,.0703,-.0195;-.1707,-2.2624,-.6188;-.1392,2.1527,-1.06;.0886,.0543,2.0781;-.4819,.0421,-.7908;4.2732,-.0192,-.3899;-4.0277,-.056,-.4423;1.8623,-1.587,-.8283;-2.0405,1.9063,-.4454;2.1093,.002,1.5841;-1.9704,-.0707,1.7876;-.1165,-2.0816,-2.5499;-.3371,2.3323,-2.7712;-.0266,-3.9751,-.5315;.1155,3.7695,-.4615;.1395,-1.7406,1.2407;.0746,1.7346,1.5159;.1797,.0222,3.8009;-2.013,-1.9014,-.4076;1.7975,1.4981,-.9935;-.0834,-1.1373,-2.8189;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36312078</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194034</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">0.00040922</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">0.00194034</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040922</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00806924</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">0.00214253</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="2.554428"
                                 y3="-0.015161"
                                 z3="-0.20601"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.350903"
                                 y3="0.069666"
                                 z3="-0.01886"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.170149"
                                 y3="-2.261158"
                                 z3="-0.619014"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.139363"
                                 y3="2.150929"
                                 z3="-1.059381"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.087814"
                                 y3="0.054832"
                                 z3="2.076286"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.478342"
                                 y3="0.041979"
                                 z3="-0.782758"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.274676"
                                 y3="-0.018588"
                                 z3="-0.388614"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.029847"
                                 y3="-0.056106"
                                 z3="-0.438461"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.865018"
                                 y3="-1.589233"
                                 z3="-0.827014"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.041661"
                                 y3="1.905309"
                                 z3="-0.447859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108573"
                                 y3="0.002529"
                                 z3="1.583182"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.97159"
                                 y3="-0.070151"
                                 z3="1.788128"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116181"
                                 y3="-2.075895"
                                 z3="-2.5495"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.336193"
                                 y3="2.326055"
                                 z3="-2.771268"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.026187"
                                 y3="-3.974112"
                                 z3="-0.534937"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.116045"
                                 y3="3.769109"
                                 z3="-0.465011"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139348"
                                 y3="-1.743173"
                                 z3="1.241496"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.073552"
                                 y3="1.735722"
                                 z3="1.516095"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.178387"
                                 y3="0.021935"
                                 z3="3.79892"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.013439"
                                 y3="-1.900666"
                                 z3="-0.4084"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.79856"
                                 y3="1.496565"
                                 z3="-0.995492"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.085321"
                                 y3="-1.131604"
                                 z3="-2.818523"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5544,-.0152,-.206;-2.3509,.0697,-.0189;-.1701,-2.2612,-.619;-.1394,2.1509,-1.0594;.0878,.0548,2.0763;-.4783,.042,-.7828;4.2747,-.0186,-.3886;-4.0298,-.0561,-.4385;1.865,-1.5892,-.827;-2.0417,1.9053,-.4479;2.1086,.0025,1.5832;-1.9716,-.0702,1.7881;-.1162,-2.0759,-2.5495;-.3362,2.3261,-2.7713;-.0262,-3.9741,-.5349;.116,3.7691,-.465;.1393,-1.7432,1.2415;.0736,1.7357,1.5161;.1784,.0219,3.7989;-2.0134,-1.9007,-.4084;1.7986,1.4966,-.9955;-.0853,-1.1316,-2.8185;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36311691</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156862</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">0.00036199</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">0.00156862</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036199</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01319403</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">0.00325197</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="2.555092"
                                 y3="-0.015545"
                                 z3="-0.206912"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.353135"
                                 y3="0.069093"
                                 z3="-0.017653"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.168605"
                                 y3="-2.258574"
                                 z3="-0.618989"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.139037"
                                 y3="2.147853"
                                 z3="-1.059071"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.085616"
                                 y3="0.055698"
                                 z3="2.074132"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.473352"
                                 y3="0.041851"
                                 z3="-0.769564"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.275625"
                                 y3="-0.017574"
                                 z3="-0.386625"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.033035"
                                 y3="-0.055621"
                                 z3="-0.433164"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.868984"
                                 y3="-1.592198"
                                 z3="-0.824408"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.042508"
                                 y3="1.903357"
                                 z3="-0.4510"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.106611"
                                 y3="0.002822"
                                 z3="1.582006"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.974319"
                                 y3="-0.069158"
                                 z3="1.789472"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.115755"
                                 y3="-2.067692"
                                 z3="-2.548594"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.335762"
                                 y3="2.316215"
                                 z3="-2.771719"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.024156"
                                 y3="-3.971902"
                                 z3="-0.539401"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.117246"
                                 y3="3.76807"
                                 z3="-0.470514"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138754"
                                 y3="-1.745991"
                                 z3="1.242189"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072961"
                                 y3="1.73793"
                                 z3="1.517468"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.177511"
                                 y3="0.019045"
                                 z3="3.79644"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.014222"
                                 y3="-1.898542"
                                 z3="-0.409977"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.800073"
                                 y3="1.494148"
                                 z3="-1.000118"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.087362"
                                 y3="-1.124501"
                                 z3="-2.820993"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5551,-.0155,-.2069;-2.3531,.0691,-.0177;-.1686,-2.2586,-.619;-.139,2.1479,-1.0591;.0856,.0557,2.0741;-.4734,.0419,-.7696;4.2756,-.0176,-.3866;-4.033,-.0556,-.4332;1.869,-1.5922,-.8244;-2.0425,1.9034,-.451;2.1066,.0028,1.582;-1.9743,-.0692,1.7895;-.1158,-2.0677,-2.5486;-.3358,2.3162,-2.7717;-.0242,-3.9719,-.5394;.1172,3.7681,-.4705;.1388,-1.746,1.2422;.073,1.7379,1.5175;.1775,.019,3.7964;-2.0142,-1.8985,-.41;1.8001,1.4941,-1.0001;-.0874,-1.1245,-2.821;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36310845</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185517</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">0.00048320</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">0.00185517</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048320</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00845204</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">0.00195474</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="2.555396"
                                 y3="-0.015945"
                                 z3="-0.207628"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.354566"
                                 y3="0.068573"
                                 z3="-0.016875"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.168047"
                                 y3="-2.257188"
                                 z3="-0.618832"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.13902"
                                 y3="2.146053"
                                 z3="-1.058722"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.08456"
                                 y3="0.056373"
                                 z3="2.072434"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.46954"
                                 y3="0.041813"
                                 z3="-0.761112"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.276081"
                                 y3="-0.017357"
                                 z3="-0.385794"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.035132"
                                 y3="-0.055352"
                                 z3="-0.429911"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.870982"
                                 y3="-1.59409"
                                 z3="-0.823241"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.043166"
                                 y3="1.901957"
                                 z3="-0.45281"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.105335"
                                 y3="0.002923"
                                 z3="1.581081"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.97571"
                                 y3="-0.068715"
                                 z3="1.790205"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.115161"
                                 y3="-2.062899"
                                 z3="-2.548012"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.335994"
                                 y3="2.310403"
                                 z3="-2.771753"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.023855"
                                 y3="-3.970756"
                                 z3="-0.541989"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.11748"
                                 y3="3.767431"
                                 z3="-0.473395"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138174"
                                 y3="-1.747685"
                                 z3="1.242423"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072606"
                                 y3="1.739412"
                                 z3="1.518065"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.177317"
                                 y3="0.018103"
                                 z3="3.794555"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.014972"
                                 y3="-1.897117"
                                 z3="-0.41139"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.800939"
                                 y3="1.493054"
                                 z3="-1.002448"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.086482"
                                 y3="-1.120207"
                                 z3="-2.821847"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5554,-.0159,-.2076;-2.3546,.0686,-.0169;-.168,-2.2572,-.6188;-.139,2.1461,-1.0587;.0846,.0564,2.0724;-.4695,.0418,-.7611;4.2761,-.0174,-.3858;-4.0351,-.0554,-.4299;1.871,-1.5941,-.8232;-2.0432,1.902,-.4528;2.1053,.0029,1.5811;-1.9757,-.0687,1.7902;-.1152,-2.0629,-2.548;-.336,2.3104,-2.7718;-.0239,-3.9708,-.542;.1175,3.7674,-.4734;.1382,-1.7477,1.2424;.0726,1.7394,1.5181;.1773,.0181,3.7946;-2.015,-1.8971,-.4114;1.8009,1.4931,-1.0024;-.0865,-1.1202,-2.8218;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36310359</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197230</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">0.00053450</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">0.00197230</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053450</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01605367</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">0.00370187</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="2.556096"
                                 y3="-0.016785"
                                 z3="-0.208842"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.357704"
                                 y3="0.067197"
                                 z3="-0.015182"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.166804"
                                 y3="-2.254501"
                                 z3="-0.618933"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138824"
                                 y3="2.142071"
                                 z3="-1.058437"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.083005"
                                 y3="0.057577"
                                 z3="2.069067"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.464784"
                                 y3="0.041601"
                                 z3="-0.745058"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.277026"
                                 y3="-0.017454"
                                 z3="-0.384603"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.039575"
                                 y3="-0.05544"
                                 z3="-0.423164"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.874084"
                                 y3="-1.5968"
                                 z3="-0.821771"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.044703"
                                 y3="1.898951"
                                 z3="-0.456565"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.103306"
                                 y3="0.003181"
                                 z3="1.579329"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.978276"
                                 y3="-0.067872"
                                 z3="1.791353"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.114091"
                                 y3="-2.053447"
                                 z3="-2.547394"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.335759"
                                 y3="2.29933"
                                 z3="-2.772194"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.023025"
                                 y3="-3.968512"
                                 z3="-0.547189"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.119068"
                                 y3="3.765409"
                                 z3="-0.479071"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.137227"
                                 y3="-1.75045"
                                 z3="1.242887"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071943"
                                 y3="1.742063"
                                 z3="1.518667"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.176647"
                                 y3="0.017117"
                                 z3="3.790923"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.016382"
                                 y3="-1.894748"
                                 z3="-0.414133"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.802859"
                                 y3="1.491243"
                                 z3="-1.005365"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.084109"
                                 y3="-1.110947"
                                 z3="-2.821321"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5561,-.0168,-.2088;-2.3577,.0672,-.0152;-.1668,-2.2545,-.6189;-.1388,2.1421,-1.0584;.083,.0576,2.0691;-.4648,.0416,-.7451;4.277,-.0175,-.3846;-4.0396,-.0554,-.4232;1.8741,-1.5968,-.8218;-2.0447,1.899,-.4566;2.1033,.0032,1.5793;-1.9783,-.0679,1.7914;-.1141,-2.0534,-2.5474;-.3358,2.2993,-2.7722;-.023,-3.9685,-.5472;.1191,3.7654,-.4791;.1372,-1.7505,1.2429;.0719,1.7421,1.5187;.1766,.0171,3.7909;-2.0164,-1.8947,-.4141;1.8029,1.4912,-1.0054;-.0841,-1.1109,-2.8213;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36308773</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279889</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">0.00070874</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">0.00279889</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070874</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00905956</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">0.00201981</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="2.556091"
                                 y3="-0.017205"
                                 z3="-0.209577"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.359253"
                                 y3="0.066413"
                                 z3="-0.014287"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.166305"
                                 y3="-2.253126"
                                 z3="-0.618718"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.138776"
                                 y3="2.140022"
                                 z3="-1.058336"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.082055"
                                 y3="0.058377"
                                 z3="2.067161"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.460963"
                                 y3="0.041578"
                                 z3="-0.735999"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.277142"
                                 y3="-0.017739"
                                 z3="-0.384135"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.04183"
                                 y3="-0.055305"
                                 z3="-0.419864"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.875434"
                                 y3="-1.598426"
                                 z3="-0.821158"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.045342"
                                 y3="1.89709"
                                 z3="-0.458326"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.101934"
                                 y3="0.003154"
                                 z3="1.578257"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.979584"
                                 y3="-0.067471"
                                 z3="1.792061"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.113411"
                                 y3="-2.048667"
                                 z3="-2.546882"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.336443"
                                 y3="2.293607"
                                 z3="-2.77235"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.023184"
                                 y3="-3.967405"
                                 z3="-0.549662"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.119279"
                                 y3="3.764344"
                                 z3="-0.481739"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.136445"
                                 y3="-1.751782"
                                 z3="1.242927"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071813"
                                 y3="1.743737"
                                 z3="1.519227"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.17683"
                                 y3="0.016543"
                                 z3="3.788861"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.01729"
                                 y3="-1.893105"
                                 z3="-0.416015"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.803771"
                                 y3="1.490595"
                                 z3="-1.007159"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.081187"
                                 y3="-1.106446"
                                 z3="-2.82128"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5561,-.0172,-.2096;-2.3593,.0664,-.0143;-.1663,-2.2531,-.6187;-.1388,2.14,-1.0583;.0821,.0584,2.0672;-.461,.0416,-.736;4.2771,-.0177,-.3841;-4.0418,-.0553,-.4199;1.8754,-1.5984,-.8212;-2.0453,1.8971,-.4583;2.1019,.0032,1.5783;-1.9796,-.0675,1.7921;-.1134,-2.0487,-2.5469;-.3364,2.2936,-2.7723;-.0232,-3.9674,-.5497;.1193,3.7643,-.4817;.1364,-1.7518,1.2429;.0718,1.7437,1.5192;.1768,.0165,3.7889;-2.0173,-1.8931,-.416;1.8038,1.4906,-1.0072;-.0812,-1.1064,-2.8213;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36308380</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287114</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">0.00075728</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">0.00287114</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075728</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02805884</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">0.00588322</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="2.553507"
                                 y3="-0.017938"
                                 z3="-0.211673"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.363551"
                                 y3="0.064006"
                                 z3="-0.011342"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.163072"
                                 y3="-2.248762"
                                 z3="-0.617799"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137572"
                                 y3="2.133533"
                                 z3="-1.059973"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.076255"
                                 y3="0.06087"
                                 z3="2.063895"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.454979"
                                 y3="0.042186"
                                 z3="-0.70794"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.274832"
                                 y3="-0.019046"
                                 z3="-0.383083"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.047316"
                                 y3="-0.054293"
                                 z3="-0.414452"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.878251"
                                 y3="-1.602382"
                                 z3="-0.820724"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.045792"
                                 y3="1.891468"
                                 z3="-0.461004"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.096246"
                                 y3="0.003217"
                                 z3="1.574303"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.984206"
                                 y3="-0.066595"
                                 z3="1.795348"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.11075"
                                 y3="-2.036207"
                                 z3="-2.545543"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.34146"
                                 y3="2.279165"
                                 z3="-2.773876"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.021709"
                                 y3="-3.963776"
                                 z3="-0.555663"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.123643"
                                 y3="3.759573"
                                 z3="-0.48949"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.134672"
                                 y3="-1.753958"
                                 z3="1.242516"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.073314"
                                 y3="1.749335"
                                 z3="1.524857"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.179867"
                                 y3="0.013524"
                                 z3="3.784976"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.019457"
                                 y3="-1.887544"
                                 z3="-0.421654"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.805301"
                                 y3="1.488012"
                                 z3="-1.015192"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.068797"
                                 y3="-1.095605"
                                 z3="-2.823478"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5535,-.0179,-.2117;-2.3636,.064,-.0113;-.1631,-2.2488,-.6178;-.1376,2.1335,-1.06;.0763,.0609,2.0639;-.455,.0422,-.7079;4.2748,-.019,-.3831;-4.0473,-.0543,-.4145;1.8783,-1.6024,-.8207;-2.0458,1.8915,-.461;2.0962,.0032,1.5743;-1.9842,-.0666,1.7953;-.1108,-2.0362,-2.5455;-.3415,2.2792,-2.7739;-.0217,-3.9638,-.5557;.1236,3.7596,-.4895;.1347,-1.754,1.2425;.0733,1.7493,1.5249;.1799,.0135,3.785;-2.0195,-1.8875,-.4217;1.8053,1.488,-1.0152;-.0688,-1.0956,-2.8235;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36304604</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00599031</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">0.00127336</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">0.00599031</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127336</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02585640</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">0.00562675</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="2.553708"
                                 y3="-0.019093"
                                 z3="-0.213551"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.368077"
                                 y3="0.061672"
                                 z3="-0.008436"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.161423"
                                 y3="-2.244873"
                                 z3="-0.617684"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137251"
                                 y3="2.127354"
                                 z3="-1.059703"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.074201"
                                 y3="0.062928"
                                 z3="2.058677"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.448106"
                                 y3="0.042311"
                                 z3="-0.682083"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.275283"
                                 y3="-0.019649"
                                 z3="-0.381956"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.053565"
                                 y3="-0.054228"
                                 z3="-0.405554"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.881855"
                                 y3="-1.605725"
                                 z3="-0.819527"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.048001"
                                 y3="1.886514"
                                 z3="-0.465999"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.092935"
                                 y3="0.003219"
                                 z3="1.571632"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.987759"
                                 y3="-0.065826"
                                 z3="1.797428"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.109025"
                                 y3="-2.022336"
                                 z3="-2.544512"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.341739"
                                 y3="2.262325"
                                 z3="-2.774499"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.021632"
                                 y3="-3.960544"
                                 z3="-0.563169"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.125726"
                                 y3="3.756185"
                                 z3="-0.497909"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133147"
                                 y3="-1.757915"
                                 z3="1.242745"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072733"
                                 y3="1.753545"
                                 z3="1.525789"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.179813"
                                 y3="0.012737"
                                 z3="3.779361"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.02182"
                                 y3="-1.883539"
                                 z3="-0.426571"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.80786"
                                 y3="1.485901"
                                 z3="-1.019001"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.061639"
                                 y3="-1.082179"
                                 z3="-2.822469"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5537,-.0191,-.2136;-2.3681,.0617,-.0084;-.1614,-2.2449,-.6177;-.1373,2.1274,-1.0597;.0742,.0629,2.0587;-.4481,.0423,-.6821;4.2753,-.0196,-.382;-4.0536,-.0542,-.4056;1.8819,-1.6057,-.8195;-2.048,1.8865,-.466;2.0929,.0032,1.5716;-1.9878,-.0658,1.7974;-.109,-2.0223,-2.5445;-.3417,2.2623,-2.7745;-.0216,-3.9605,-.5632;.1257,3.7562,-.4979;.1331,-1.7579,1.2427;.0727,1.7535,1.5258;.1798,.0127,3.7794;-2.0218,-1.8835,-.4266;1.8079,1.4859,-1.019;-.0616,-1.0822,-2.8225;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36299933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00786241</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">0.00164308</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">0.00786241</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164308</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00636031</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">0.00155733</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="2.553337"
                                 y3="-0.019421"
                                 z3="-0.213395"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.368804"
                                 y3="0.061049"
                                 z3="-0.007063"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.160713"
                                 y3="-2.243138"
                                 z3="-0.618581"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.137127"
                                 y3="2.125399"
                                 z3="-1.060995"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072782"
                                 y3="0.063331"
                                 z3="2.058546"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.443858"
                                 y3="0.042418"
                                 z3="-0.675723"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.274999"
                                 y3="-0.020055"
                                 z3="-0.380556"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.054579"
                                 y3="-0.054151"
                                 z3="-0.403845"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.882162"
                                 y3="-1.607134"
                                 z3="-0.819424"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.04779"
                                 y3="1.884675"
                                 z3="-0.466988"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.091912"
                                 y3="0.003511"
                                 z3="1.571206"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.988536"
                                 y3="-0.065176"
                                 z3="1.79887"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.109338"
                                 y3="-2.019241"
                                 z3="-2.545184"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.342816"
                                 y3="2.258621"
                                 z3="-2.775825"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.021946"
                                 y3="-3.959001"
                                 z3="-0.565215"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.124748"
                                 y3="3.754661"
                                 z3="-0.499894"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132108"
                                 y3="-1.758105"
                                 z3="1.24311"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072844"
                                 y3="1.754591"
                                 z3="1.527457"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.180569"
                                 y3="0.011991"
                                 z3="3.779007"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.02153"
                                 y3="-1.881753"
                                 z3="-0.427421"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.808436"
                                 y3="1.485255"
                                 z3="-1.021052"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.059634"
                                 y3="-1.079545"
                                 z3="-2.824029"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5533,-.0194,-.2134;-2.3688,.061,-.0071;-.1607,-2.2431,-.6186;-.1371,2.1254,-1.061;.0728,.0633,2.0585;-.4439,.0424,-.6757;4.275,-.0201,-.3806;-4.0546,-.0542,-.4038;1.8822,-1.6071,-.8194;-2.0478,1.8847,-.467;2.0919,.0035,1.5712;-1.9885,-.0652,1.7989;-.1093,-2.0192,-2.5452;-.3428,2.2586,-2.7758;-.0219,-3.959,-.5652;.1247,3.7547,-.4999;.1321,-1.7581,1.2431;.0728,1.7546,1.5275;.1806,.012,3.779;-2.0215,-1.8818,-.4274;1.8084,1.4853,-1.0211;-.0596,-1.0795,-2.824;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36300892</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00711484</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">0.00156157</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">0.00711484</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156157</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03709038</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">0.00859845</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="2.551109"
                                 y3="-0.021483"
                                 z3="-0.214823"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.374544"
                                 y3="0.056542"
                                 z3="0.00139"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.157068"
                                 y3="-2.23591"
                                 z3="-0.62128"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.135746"
                                 y3="2.113729"
                                 z3="-1.067758"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.065689"
                                 y3="0.066117"
                                 z3="2.055755"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.432843"
                                 y3="0.043763"
                                 z3="-0.638633"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.273153"
                                 y3="-0.022072"
                                 z3="-0.374762"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.060962"
                                 y3="-0.053201"
                                 z3="-0.393194"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.883602"
                                 y3="-1.611325"
                                 z3="-0.822491"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.047126"
                                 y3="1.875106"
                                 z3="-0.470307"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.086777"
                                 y3="0.004991"
                                 z3="1.566999"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.99242"
                                 y3="-0.064396"
                                 z3="1.806592"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.108251"
                                 y3="-2.000191"
                                 z3="-2.547307"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.345435"
                                 y3="2.236466"
                                 z3="-2.783223"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.025842"
                                 y3="-3.953098"
                                 z3="-0.57843"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.123569"
                                 y3="3.74561"
                                 z3="-0.512795"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.128663"
                                 y3="-1.762698"
                                 z3="1.2435"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072309"
                                 y3="1.760293"
                                 z3="1.535851"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.183357"
                                 y3="0.013145"
                                 z3="3.775607"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.021733"
                                 y3="-1.873363"
                                 z3="-0.43372"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.811474"
                                 y3="1.481865"
                                 z3="-1.030177"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.040506"
                                 y3="-1.061105"
                                 z3="-2.823788"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5511,-.0215,-.2148;-2.3745,.0565,.0014;-.1571,-2.2359,-.6213;-.1357,2.1137,-1.0678;.0657,.0661,2.0558;-.4328,.0438,-.6386;4.2732,-.0221,-.3748;-4.061,-.0532,-.3932;1.8836,-1.6113,-.8225;-2.0471,1.8751,-.4703;2.0868,.005,1.567;-1.9924,-.0644,1.8066;-.1083,-2.0002,-2.5473;-.3454,2.2365,-2.7832;-.0258,-3.9531,-.5784;.1236,3.7456,-.5128;.1287,-1.7627,1.2435;.0723,1.7603,1.5359;.1834,.0131,3.7756;-2.0217,-1.8734,-.4337;1.8115,1.4819,-1.0302;-.0405,-1.0611,-2.8238;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36297141</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00911135</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">0.00190494</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">0.00911135</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190494</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01227720</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">0.00292858</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="2.549514"
                                 y3="-0.021241"
                                 z3="-0.216139"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.374182"
                                 y3="0.055388"
                                 z3="0.001416"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.159061"
                                 y3="-2.238085"
                                 z3="-0.618474"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.136203"
                                 y3="2.115013"
                                 z3="-1.068292"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.067126"
                                 y3="0.066926"
                                 z3="2.054383"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.427481"
                                 y3="0.044843"
                                 z3="-0.642437"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.271377"
                                 y3="-0.023292"
                                 z3="-0.376639"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.059848"
                                 y3="-0.052075"
                                 z3="-0.39724"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.880581"
                                 y3="-1.610113"
                                 z3="-0.825862"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.046548"
                                 y3="1.873971"
                                 z3="-0.468274"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.087126"
                                 y3="0.004023"
                                 z3="1.566004"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.989257"
                                 y3="-0.066562"
                                 z3="1.806647"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.109289"
                                 y3="-2.003918"
                                 z3="-2.545929"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.347978"
                                 y3="2.240861"
                                 z3="-2.783395"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.033624"
                                 y3="-3.955754"
                                 z3="-0.57491"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.118167"
                                 y3="3.746086"
                                 z3="-0.508474"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.128688"
                                 y3="-1.76311"
                                 z3="1.241748"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072494"
                                 y3="1.760275"
                                 z3="1.536774"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.185777"
                                 y3="0.015946"
                                 z3="3.774318"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.023191"
                                 y3="-1.872257"
                                 z3="-0.436158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.811264"
                                 y3="1.486619"
                                 z3="-1.027542"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.028229"
                                 y3="-1.064762"
                                 z3="-2.818516"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5495,-.0212,-.2161;-2.3742,.0554,.0014;-.1591,-2.2381,-.6185;-.1362,2.115,-1.0683;.0671,.0669,2.0544;-.4275,.0448,-.6424;4.2714,-.0233,-.3766;-4.0598,-.0521,-.3972;1.8806,-1.6101,-.8259;-2.0465,1.874,-.4683;2.0871,.004,1.566;-1.9893,-.0666,1.8066;-.1093,-2.0039,-2.5459;-.348,2.2409,-2.7834;-.0336,-3.9558,-.5749;.1182,3.7461,-.5085;.1287,-1.7631,1.2417;.0725,1.7603,1.5368;.1858,.0159,3.7743;-2.0232,-1.8723,-.4362;1.8113,1.4866,-1.0275;-.0282,-1.0648,-2.8185;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36306256</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00603879</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">0.00149295</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">0.00603879</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149295</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09162449</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">0.02009685</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="2.54864"
                                 y3="-0.024141"
                                 z3="-0.222739"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.387203"
                                 y3="0.046336"
                                 z3="0.014797"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.157318"
                                 y3="-2.228213"
                                 z3="-0.617148"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.135521"
                                 y3="2.092696"
                                 z3="-1.06997"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.065655"
                                 y3="0.075019"
                                 z3="2.035604"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.401917"
                                 y3="0.047536"
                                 z3="-0.550812"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.270937"
                                 y3="-0.025769"
                                 z3="-0.375873"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.077631"
                                 y3="-0.049508"
                                 z3="-0.367124"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.888238"
                                 y3="-1.614893"
                                 z3="-0.8277"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.054041"
                                 y3="1.855091"
                                 z3="-0.484941"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.078306"
                                 y3="0.00207"
                                 z3="1.558624"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.996418"
                                 y3="-0.067857"
                                 z3="1.815474"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.105177"
                                 y3="-1.956311"
                                 z3="-2.542488"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.343012"
                                 y3="2.178971"
                                 z3="-2.788415"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.046387"
                                 y3="-3.948186"
                                 z3="-0.603005"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.113972"
                                 y3="3.734611"
                                 z3="-0.539832"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.126178"
                                 y3="-1.780706"
                                 z3="1.239995"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.069176"
                                 y3="1.775157"
                                 z3="1.537388"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.184748"
                                 y3="0.01703"
                                 z3="3.754491"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.032723"
                                 y3="-1.856689"
                                 z3="-0.456189"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.819919"
                                 y3="1.484805"
                                 z3="-1.032134"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.008804"
                                 y3="-1.018267"
                                 z3="-2.804996"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5486,-.0241,-.2227;-2.3872,.0463,.0148;-.1573,-2.2282,-.6171;-.1355,2.0927,-1.07;.0657,.075,2.0356;-.4019,.0475,-.5508;4.2709,-.0258,-.3759;-4.0776,-.0495,-.3671;1.8882,-1.6149,-.8277;-2.054,1.8551,-.4849;2.0783,.0021,1.5586;-1.9964,-.0679,1.8155;-.1052,-1.9563,-2.5425;-.343,2.179,-2.7884;-.0464,-3.9482,-.603;.114,3.7346,-.5398;.1262,-1.7807,1.24;.0692,1.7752,1.5374;.1847,.017,3.7545;-2.0327,-1.8567,-.4562;1.8199,1.4848,-1.0321;.0088,-1.0183,-2.805;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36299295</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01122308</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">0.00283873</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">0.01122308</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00283873</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01794410</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">0.00600351</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="2.548314"
                                 y3="-0.021711"
                                 z3="-0.226088"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.388416"
                                 y3="0.044074"
                                 z3="0.012097"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.1607"
                                 y3="-2.234663"
                                 z3="-0.612262"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.136964"
                                 y3="2.096691"
                                 z3="-1.06445"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.078514"
                                 y3="0.076783"
                                 z3="2.028069"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.404164"
                                 y3="0.049344"
                                 z3="-0.552471"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.269912"
                                 y3="-0.023996"
                                 z3="-0.385886"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.079323"
                                 y3="-0.045781"
                                 z3="-0.359591"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.887814"
                                 y3="-1.608448"
                                 z3="-0.828011"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.061718"
                                 y3="1.85511"
                                 z3="-0.492805"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.084465"
                                 y3="-0.002571"
                                 z3="1.560547"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.992378"
                                 y3="-0.073074"
                                 z3="1.809456"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.107748"
                                 y3="-1.958262"
                                 z3="-2.539203"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.329305"
                                 y3="2.175086"
                                 z3="-2.785035"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.056498"
                                 y3="-3.95476"
                                 z3="-0.597779"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.108378"
                                 y3="3.741366"
                                 z3="-0.54108"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132826"
                                 y3="-1.790409"
                                 z3="1.239932"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.069022"
                                 y3="1.777904"
                                 z3="1.530405"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.177958"
                                 y3="0.017283"
                                 z3="3.747844"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.03946"
                                 y3="-1.858858"
                                 z3="-0.463233"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.822384"
                                 y3="1.496402"
                                 z3="-1.01419"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.014313"
                                 y3="-1.018726"
                                 z3="-2.793258"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5483,-.0217,-.2261;-2.3884,.0441,.0121;-.1607,-2.2347,-.6123;-.137,2.0967,-1.0644;.0785,.0768,2.0281;-.4042,.0493,-.5525;4.2699,-.024,-.3859;-4.0793,-.0458,-.3596;1.8878,-1.6084,-.828;-2.0617,1.8551,-.4928;2.0845,-.0026,1.5605;-1.9924,-.0731,1.8095;-.1077,-1.9583,-2.5392;-.3293,2.1751,-2.785;-.0565,-3.9548,-.5978;.1084,3.7414,-.5411;.1328,-1.7904,1.2399;.069,1.7779,1.5304;.178,.0173,3.7478;-2.0395,-1.8589,-.4632;1.8224,1.4964,-1.0142;.0143,-1.0187,-2.7933;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36302199</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01350891</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">0.00323611</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">0.01350891</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323611</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04537702</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">0.00969040</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="2.549067"
                                 y3="-0.021128"
                                 z3="-0.220423"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.382252"
                                 y3="0.047597"
                                 z3="0.009485"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.159352"
                                 y3="-2.236671"
                                 z3="-0.616638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.13632"
                                 y3="2.104534"
                                 z3="-1.070662"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.075161"
                                 y3="0.072309"
                                 z3="2.041294"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.412402"
                                 y3="0.0491"
                                 z3="-0.597849"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.270714"
                                 y3="-0.023363"
                                 z3="-0.379733"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.070424"
                                 y3="-0.046219"
                                 z3="-0.371899"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.882527"
                                 y3="-1.607216"
                                 z3="-0.829864"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.054869"
                                 y3="1.862105"
                                 z3="-0.483946"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.089709"
                                 y3="-0.000314"
                                 z3="1.565254"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.988837"
                                 y3="-0.072244"
                                 z3="1.809906"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.112694"
                                 y3="-1.979522"
                                 z3="-2.544944"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.331559"
                                 y3="2.203295"
                                 z3="-2.789768"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.052436"
                                 y3="-3.955958"
                                 z3="-0.587841"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.104395"
                                 y3="3.743766"
                                 z3="-0.528923"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133492"
                                 y3="-1.781784"
                                 z3="1.241679"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.070019"
                                 y3="1.770199"
                                 z3="1.536854"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.1792"
                                 y3="0.017079"
                                 z3="3.76151"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.030978"
                                 y3="-1.863712"
                                 z3="-0.451286"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.819029"
                                 y3="1.496221"
                                 z3="-1.015528"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.003963"
                                 y3="-1.039291"
                                 z3="-2.803671"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5491,-.0211,-.2204;-2.3823,.0476,.0095;-.1594,-2.2367,-.6166;-.1363,2.1045,-1.0707;.0752,.0723,2.0413;-.4124,.0491,-.5978;4.2707,-.0234,-.3797;-4.0704,-.0462,-.3719;1.8825,-1.6072,-.8299;-2.0549,1.8621,-.4839;2.0897,-.0003,1.5653;-1.9888,-.0722,1.8099;-.1127,-1.9795,-2.5449;-.3316,2.2033,-2.7898;-.0524,-3.956,-.5878;.1044,3.7438,-.5289;.1335,-1.7818,1.2417;.07,1.7702,1.5369;.1792,.0171,3.7615;-2.031,-1.8637,-.4513;1.819,1.4962,-1.0155;-.004,-1.0393,-2.8037;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36315533</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00902195</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">0.00199796</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">0.00902195</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00199796</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09366237</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">0.02042345</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="2.547663"
                                 y3="-0.023001"
                                 z3="-0.227976"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.392264"
                                 y3="0.039746"
                                 z3="0.019795"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.15839"
                                 y3="-2.229122"
                                 z3="-0.613346"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.136669"
                                 y3="2.084419"
                                 z3="-1.071119"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.07367"
                                 y3="0.081274"
                                 z3="2.022603"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.3776"
                                 y3="0.051921"
                                 z3="-0.504186"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.269655"
                                 y3="-0.02437"
                                 z3="-0.381619"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.086113"
                                 y3="-0.040797"
                                 z3="-0.34066"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.89156"
                                 y3="-1.613205"
                                 z3="-0.830304"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.062096"
                                 y3="1.843147"
                                 z3="-0.50402"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.080354"
                                 y3="-0.003523"
                                 z3="1.557589"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.996202"
                                 y3="-0.072955"
                                 z3="1.816408"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.107902"
                                 y3="-1.93219"
                                 z3="-2.538574"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.32482"
                                 y3="2.138897"
                                 z3="-2.793149"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.065836"
                                 y3="-3.950062"
                                 z3="-0.61547"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.094347"
                                 y3="3.735563"
                                 z3="-0.561805"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13102"
                                 y3="-1.801533"
                                 z3="1.23982"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.067189"
                                 y3="1.787064"
                                 z3="1.539845"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.175669"
                                 y3="0.012404"
                                 z3="3.741746"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.040375"
                                 y3="-1.846657"
                                 z3="-0.471383"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.827053"
                                 y3="1.49619"
                                 z3="-1.019512"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.027312"
                                 y3="-0.99443"
                                 z3="-2.791676"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5477,-.023,-.228;-2.3923,.0397,.0198;-.1584,-2.2291,-.6133;-.1367,2.0844,-1.0711;.0737,.0813,2.0226;-.3776,.0519,-.5042;4.2697,-.0244,-.3816;-4.0861,-.0408,-.3407;1.8916,-1.6132,-.8303;-2.0621,1.8431,-.504;2.0804,-.0035,1.5576;-1.9962,-.073,1.8164;-.1079,-1.9322,-2.5386;-.3248,2.1389,-2.7931;-.0658,-3.9501,-.6155;.0943,3.7356,-.5618;.131,-1.8015,1.2398;.0672,1.7871,1.5398;.1757,.0124,3.7417;-2.0404,-1.8467,-.4714;1.8271,1.4962,-1.0195;.0273,-.9944,-2.7917;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36326513</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01167888</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">0.00323023</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">0.01089301</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315315</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30003177</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">0.05776688</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="2.513418"
                                 y3="-0.055374"
                                 z3="-0.263049"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.382203"
                                 y3="0.065579"
                                 z3="0.070034"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.166367"
                                 y3="-2.253514"
                                 z3="-0.6363"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.178026"
                                 y3="2.107645"
                                 z3="-1.083357"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.056502"
                                 y3="0.072459"
                                 z3="2.04333"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.386952"
                                 y3="0.062644"
                                 z3="-0.507938"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.233047"
                                 y3="-0.079372"
                                 z3="-0.447172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.080971"
                                 y3="0.002235"
                                 z3="-0.280857"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.85405"
                                 y3="-1.651297"
                                 z3="-0.888635"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.062615"
                                 y3="1.864276"
                                 z3="-0.462353"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.076878"
                                 y3="-0.035006"
                                 z3="1.549659"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.01053"
                                 y3="-0.063362"
                                 z3="1.845424"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.123432"
                                 y3="-1.930913"
                                 z3="-2.534477"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.450405"
                                 y3="2.134385"
                                 z3="-2.794174"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.142332"
                                 y3="-3.974058"
                                 z3="-0.62897"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.073625"
                                 y3="3.761048"
                                 z3="-0.598576"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.074777"
                                 y3="-1.745984"
                                 z3="1.222185"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.062937"
                                 y3="1.790295"
                                 z3="1.552962"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.140786"
                                 y3="-0.004409"
                                 z3="3.767749"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.029207"
                                 y3="-1.830681"
                                 z3="-0.436408"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.790038"
                                 y3="1.497425"
                                 z3="-1.065655"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.327344"
                                 y3="-0.995238"
                                 z3="-2.750416"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5134,-.0554,-.263;-2.3822,.0656,.07;-.1664,-2.2535,-.6363;-.178,2.1076,-1.0834;.0565,.0725,2.0433;-.387,.0626,-.5079;4.233,-.0794,-.4472;-4.081,.0022,-.2809;1.854,-1.6513,-.8886;-2.0626,1.8643,-.4624;2.0769,-.035,1.5497;-2.0105,-.0634,1.8454;.1234,-1.9309,-2.5345;-.4504,2.1344,-2.7942;-.1423,-3.9741,-.629;.0736,3.761,-.5986;.0748,-1.746,1.2222;.0629,1.7903,1.553;.1408,-.0044,3.7677;-2.0292,-1.8307,-.4364;1.79,1.4974,-1.0657;.3273,-.9952,-2.7504;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.35493093</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03395153</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">0.01173796</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">0.03395153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01173796</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09113950</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">0.01978700</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="2.521846"
                                 y3="-0.036908"
                                 z3="-0.241271"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.38498"
                                 y3="0.057099"
                                 z3="0.060763"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.172326"
                                 y3="-2.245725"
                                 z3="-0.639993"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.163753"
                                 y3="2.094798"
                                 z3="-1.092123"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.064128"
                                 y3="0.073823"
                                 z3="2.043042"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.379999"
                                 y3="0.062362"
                                 z3="-0.511554"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.238887"
                                 y3="-0.04855"
                                 z3="-0.409882"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.081211"
                                 y3="-0.011027"
                                 z3="-0.294219"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.864842"
                                 y3="-1.623413"
                                 z3="-0.861709"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.06181"
                                 y3="1.859533"
                                 z3="-0.472191"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.078563"
                                 y3="-0.018625"
                                 z3="1.550945"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.003701"
                                 y3="-0.069455"
                                 z3="1.855227"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.049117"
                                 y3="-1.926682"
                                 z3="-2.546181"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.409953"
                                 y3="2.127831"
                                 z3="-2.808424"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.127519"
                                 y3="-3.967145"
                                 z3="-0.631548"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.088399"
                                 y3="3.749926"
                                 z3="-0.603952"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.089938"
                                 y3="-1.77932"
                                 z3="1.226228"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.067543"
                                 y3="1.779105"
                                 z3="1.55448"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.157322"
                                 y3="-0.000462"
                                 z3="3.764446"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.035396"
                                 y3="-1.835625"
                                 z3="-0.446899"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.801086"
                                 y3="1.487722"
                                 z3="-1.05382"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.236204"
                                 y3="-0.990479"
                                 z3="-2.768357"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5218,-.0369,-.2413;-2.385,.0571,.0608;-.1723,-2.2457,-.64;-.1638,2.0948,-1.0921;.0641,.0738,2.043;-.38,.0624,-.5116;4.2389,-.0486,-.4099;-4.0812,-.011,-.2942;1.8648,-1.6234,-.8617;-2.0618,1.8595,-.4722;2.0786,-.0186,1.5509;-2.0037,-.0695,1.8552;.0491,-1.9267,-2.5462;-.41,2.1278,-2.8084;-.1275,-3.9671,-.6315;.0884,3.7499,-.604;.0899,-1.7793,1.2262;.0675,1.7791,1.5545;.1573,-.0005,3.7644;-2.0354,-1.8356,-.4469;1.8011,1.4877,-1.0538;.2362,-.9905,-2.7684;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36033205</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02155652</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">0.00546518</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">0.02155652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00546518</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15124200</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">0.02941244</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="2.540136"
                                 y3="-0.017424"
                                 z3="-0.218728"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.389921"
                                 y3="0.045383"
                                 z3="0.037667"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.170896"
                                 y3="-2.232748"
                                 z3="-0.631813"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.143427"
                                 y3="2.08179"
                                 z3="-1.092228"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.073218"
                                 y3="0.076395"
                                 z3="2.03394"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.371887"
                                 y3="0.059322"
                                 z3="-0.511156"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.260957"
                                 y3="-0.016424"
                                 z3="-0.371265"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.083328"
                                 y3="-0.031301"
                                 z3="-0.321364"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.8831"
                                 y3="-1.601502"
                                 z3="-0.828066"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.060516"
                                 y3="1.849622"
                                 z3="-0.492576"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.082511"
                                 y3="-0.001694"
                                 z3="1.558612"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.997715"
                                 y3="-0.075518"
                                 z3="1.843443"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.070152"
                                 y3="-1.926558"
                                 z3="-2.549525"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.348521"
                                 y3="2.125358"
                                 z3="-2.81314"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.092739"
                                 y3="-3.953965"
                                 z3="-0.626764"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.098228"
                                 y3="3.735402"
                                 z3="-0.592673"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.118863"
                                 y3="-1.812634"
                                 z3="1.231521"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.070394"
                                 y3="1.774803"
                                 z3="1.553453"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.176347"
                                 y3="0.004425"
                                 z3="3.753357"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.041257"
                                 y3="-1.841171"
                                 z3="-0.46453"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.818869"
                                 y3="1.48654"
                                 z3="-1.033497"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.084962"
                                 y3="-0.989317"
                                 z3="-2.791659"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5401,-.0174,-.2187;-2.3899,.0454,.0377;-.1709,-2.2327,-.6318;-.1434,2.0818,-1.0922;.0732,.0764,2.0339;-.3719,.0593,-.5112;4.261,-.0164,-.3713;-4.0833,-.0313,-.3214;1.8831,-1.6015,-.8281;-2.0605,1.8496,-.4926;2.0825,-.0017,1.5586;-1.9977,-.0755,1.8434;-.0702,-1.9266,-2.5495;-.3485,2.1254,-2.8131;-.0927,-3.954,-.6268;.0982,3.7354,-.5927;.1189,-1.8126,1.2315;.0704,1.7748,1.5535;.1763,.0044,3.7534;-2.0413,-1.8412,-.4645;1.8189,1.4865,-1.0335;.085,-.9893,-2.7917;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36293582</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01178783</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">0.00385924</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">0.01178783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00385924</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03912392</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">0.01218080</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="2.543163"
                                 y3="-0.026598"
                                 z3="-0.230651"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.39108"
                                 y3="0.037689"
                                 z3="0.02581"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.154416"
                                 y3="-2.22857"
                                 z3="-0.61501"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.136642"
                                 y3="2.079149"
                                 z3="-1.077115"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.066027"
                                 y3="0.085267"
                                 z3="2.02432"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.354977"
                                 y3="0.054897"
                                 z3="-0.478186"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.258995"
                                 y3="-0.028575"
                                 z3="-0.380572"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.085805"
                                 y3="-0.037971"
                                 z3="-0.330051"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.893558"
                                 y3="-1.618552"
                                 z3="-0.835058"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.059303"
                                 y3="1.836953"
                                 z3="-0.508213"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.078061"
                                 y3="-0.00336"
                                 z3="1.553638"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.999731"
                                 y3="-0.071514"
                                 z3="1.82634"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.103472"
                                 y3="-1.916277"
                                 z3="-2.54083"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.330002"
                                 y3="2.119047"
                                 z3="-2.801259"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.075916"
                                 y3="-3.950919"
                                 z3="-0.629286"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.085677"
                                 y3="3.735667"
                                 z3="-0.576021"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.129561"
                                 y3="-1.8030"
                                 z3="1.240459"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066219"
                                 y3="1.793361"
                                 z3="1.551933"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.169624"
                                 y3="0.008312"
                                 z3="3.742502"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.036674"
                                 y3="-1.839583"
                                 z3="-0.474151"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.828523"
                                 y3="1.49453"
                                 z3="-1.026117"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.045838"
                                 y3="-0.981169"
                                 z3="-2.789475"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5432,-.0266,-.2307;-2.3911,.0377,.0258;-.1544,-2.2286,-.615;-.1366,2.0791,-1.0771;.066,.0853,2.0243;-.355,.0549,-.4782;4.259,-.0286,-.3806;-4.0858,-.038,-.3301;1.8936,-1.6186,-.8351;-2.0593,1.837,-.5082;2.0781,-.0034,1.5536;-1.9997,-.0715,1.8263;-.1035,-1.9163,-2.5408;-.33,2.119,-2.8013;-.0759,-3.9509,-.6293;.0857,3.7357,-.576;.1296,-1.803,1.2405;.0662,1.7934,1.5519;.1696,.0083,3.7425;-2.0367,-1.8396,-.4742;1.8285,1.4945,-1.0261;.0458,-.9812,-2.7895;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36335208</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01109619</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">0.00379035</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">0.01109619</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00379035</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02604505</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">0.00887672</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="2.543404"
                                 y3="-0.022222"
                                 z3="-0.223446"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.391504"
                                 y3="0.039233"
                                 z3="0.036121"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.159142"
                                 y3="-2.226231"
                                 z3="-0.623216"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.139444"
                                 y3="2.072138"
                                 z3="-1.091289"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.067017"
                                 y3="0.083568"
                                 z3="2.024862"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.338178"
                                 y3="0.060533"
                                 z3="-0.459165"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265323"
                                 y3="-0.022952"
                                 z3="-0.371855"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.086649"
                                 y3="-0.031554"
                                 z3="-0.312277"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.892106"
                                 y3="-1.616411"
                                 z3="-0.831165"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.058164"
                                 y3="1.83337"
                                 z3="-0.511064"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.081778"
                                 y3="-0.003542"
                                 z3="1.560397"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.003817"
                                 y3="-0.073519"
                                 z3="1.834762"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.101201"
                                 y3="-1.903445"
                                 z3="-2.544745"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.334611"
                                 y3="2.093002"
                                 z3="-2.813729"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.091943"
                                 y3="-3.948074"
                                 z3="-0.641018"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.074752"
                                 y3="3.730763"
                                 z3="-0.600123"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.127131"
                                 y3="-1.815794"
                                 z3="1.233649"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066296"
                                 y3="1.792604"
                                 z3="1.564966"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.169069"
                                 y3="0.001039"
                                 z3="3.745129"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.037635"
                                 y3="-1.82986"
                                 z3="-0.477798"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.827725"
                                 y3="1.495564"
                                 z3="-1.033168"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.064914"
                                 y3="-0.969427"
                                 z3="-2.792822"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5434,-.0222,-.2234;-2.3915,.0392,.0361;-.1591,-2.2262,-.6232;-.1394,2.0721,-1.0913;.067,.0836,2.0249;-.3382,.0605,-.4592;4.2653,-.023,-.3719;-4.0866,-.0316,-.3123;1.8921,-1.6164,-.8312;-2.0582,1.8334,-.5111;2.0818,-.0035,1.5604;-2.0038,-.0735,1.8348;-.1012,-1.9034,-2.5447;-.3346,2.093,-2.8137;-.0919,-3.9481,-.641;.0748,3.7308,-.6001;.1271,-1.8158,1.2336;.0663,1.7926,1.565;.1691,.001,3.7451;-2.0376,-1.8299,-.4778;1.8277,1.4956,-1.0332;.0649,-.9694,-2.7928;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36356121</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00874810</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">0.00263907</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">0.00874810</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263907</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02518211</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">0.00799692</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="2.542398"
                                 y3="-0.020111"
                                 z3="-0.222551"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.393669"
                                 y3="0.038408"
                                 z3="0.037107"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.158065"
                                 y3="-2.224891"
                                 z3="-0.621067"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.139121"
                                 y3="2.067171"
                                 z3="-1.099394"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.067226"
                                 y3="0.086676"
                                 z3="2.020323"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.318268"
                                 y3="0.065607"
                                 z3="-0.433983"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.267124"
                                 y3="-0.020897"
                                 z3="-0.369254"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.09204"
                                 y3="-0.025657"
                                 z3="-0.295391"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.89484"
                                 y3="-1.619123"
                                 z3="-0.83048"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.056676"
                                 y3="1.826779"
                                 z3="-0.521858"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.082556"
                                 y3="-0.005686"
                                 z3="1.562801"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.006752"
                                 y3="-0.07412"
                                 z3="1.834241"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.107161"
                                 y3="-1.888128"
                                 z3="-2.540073"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.331554"
                                 y3="2.068668"
                                 z3="-2.821313"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.097808"
                                 y3="-3.946415"
                                 z3="-0.646957"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.06204"
                                 y3="3.728251"
                                 z3="-0.616363"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.126948"
                                 y3="-1.828977"
                                 z3="1.23036"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066636"
                                 y3="1.798284"
                                 z3="1.581291"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.166629"
                                 y3="-0.010178"
                                 z3="3.742194"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.038774"
                                 y3="-1.821132"
                                 z3="-0.486082"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.830134"
                                 y3="1.501284"
                                 z3="-1.036641"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.070581"
                                 y3="-0.957032"
                                 z3="-2.793905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5424,-.0201,-.2226;-2.3937,.0384,.0371;-.1581,-2.2249,-.6211;-.1391,2.0672,-1.0994;.0672,.0867,2.0203;-.3183,.0656,-.434;4.2671,-.0209,-.3693;-4.092,-.0257,-.2954;1.8948,-1.6191,-.8305;-2.0567,1.8268,-.5219;2.0826,-.0057,1.5628;-2.0068,-.0741,1.8342;-.1072,-1.8881,-2.5401;-.3316,2.0687,-2.8213;-.0978,-3.9464,-.647;.062,3.7283,-.6164;.1269,-1.829,1.2304;.0666,1.7983,1.5813;.1666,-.0102,3.7422;-2.0388,-1.8211,-.4861;1.8301,1.5013,-1.0366;.0706,-.957,-2.7939;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36387940</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01012277</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">0.00263907</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">0.01012277</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263907</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08200628</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">0.02410642</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="2.539833"
                                 y3="-0.014858"
                                 z3="-0.221273"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.40469"
                                 y3="0.040683"
                                 z3="0.012389"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.132141"
                                 y3="-2.222938"
                                 z3="-0.59713"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.125891"
                                 y3="2.068755"
                                 z3="-1.125334"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.061678"
                                 y3="0.099385"
                                 z3="2.013731"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.287828"
                                 y3="0.080735"
                                 z3="-0.410165"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.268365"
                                 y3="-0.019398"
                                 z3="-0.362861"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.118383"
                                 y3="-0.009375"
                                 z3="-0.248911"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.910071"
                                 y3="-1.636535"
                                 z3="-0.829277"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.040746"
                                 y3="1.815556"
                                 z3="-0.566617"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.087258"
                                 y3="-0.013412"
                                 z3="1.571332"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.014737"
                                 y3="-0.068746"
                                 z3="1.809299"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147942"
                                 y3="-1.862094"
                                 z3="-2.510732"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.305813"
                                 y3="2.031425"
                                 z3="-2.846026"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.065756"
                                 y3="-3.942676"
                                 z3="-0.63438"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.029399"
                                 y3="3.728737"
                                 z3="-0.642076"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133742"
                                 y3="-1.862893"
                                 z3="1.227653"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071808"
                                 y3="1.815031"
                                 z3="1.663298"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155225"
                                 y3="-0.069785"
                                 z3="3.740459"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.030622"
                                 y3="-1.802777"
                                 z3="-0.502759"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.84171"
                                 y3="1.527194"
                                 z3="-1.04672"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.012685"
                                 y3="-0.94323"
                                 z3="-2.820893"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5398,-.0149,-.2213;-2.4047,.0407,.0124;-.1321,-2.2229,-.5971;-.1259,2.0688,-1.1253;.0617,.0994,2.0137;-.2878,.0807,-.4102;4.2684,-.0194,-.3629;-4.1184,-.0094,-.2489;1.9101,-1.6365,-.8293;-2.0407,1.8156,-.5666;2.0873,-.0134,1.5713;-2.0147,-.0687,1.8093;-.1479,-1.8621,-2.5107;-.3058,2.0314,-2.846;-.0658,-3.9427,-.6344;.0294,3.7287,-.6421;.1337,-1.8629,1.2277;.0718,1.815,1.6633;.1552,-.0698,3.7405;-2.0306,-1.8028,-.5028;1.8417,1.5272,-1.0467;.0127,-.9432,-2.8209;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36425659</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01777900</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">0.00696475</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">0.01777900</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00696475</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05720748</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">0.01536663</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="2.534211"
                                 y3="-0.015163"
                                 z3="-0.22611"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.405964"
                                 y3="0.034779"
                                 z3="0.019534"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.134505"
                                 y3="-2.220605"
                                 z3="-0.597787"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.128034"
                                 y3="2.054957"
                                 z3="-1.130624"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.06655"
                                 y3="0.108489"
                                 z3="2.003675"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.239331"
                                 y3="0.082968"
                                 z3="-0.352957"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.262508"
                                 y3="-0.020504"
                                 z3="-0.364582"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.121319"
                                 y3="-0.002634"
                                 z3="-0.219161"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.909666"
                                 y3="-1.639129"
                                 z3="-0.834831"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.043201"
                                 y3="1.79624"
                                 z3="-0.58528"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.083461"
                                 y3="-0.015954"
                                 z3="1.567623"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.011373"
                                 y3="-0.068386"
                                 z3="1.81033"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.149956"
                                 y3="-1.834937"
                                 z3="-2.509107"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.295154"
                                 y3="1.990422"
                                 z3="-2.852338"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.089041"
                                 y3="-3.941204"
                                 z3="-0.652167"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.00036"
                                 y3="3.721858"
                                 z3="-0.662008"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.127716"
                                 y3="-1.877165"
                                 z3="1.2291"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.068128"
                                 y3="1.830444"
                                 z3="1.673213"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.148491"
                                 y3="-0.075544"
                                 z3="3.72855"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.034268"
                                 y3="-1.78722"
                                 z3="-0.518153"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.847557"
                                 y3="1.537218"
                                 z3="-1.040725"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.040724"
                                 y3="-0.920147"
                                 z3="-2.813188"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5342,-.0152,-.2261;-2.406,.0348,.0195;-.1345,-2.2206,-.5978;-.128,2.055,-1.1306;.0665,.1085,2.0037;-.2393,.083,-.353;4.2625,-.0205,-.3646;-4.1213,-.0026,-.2192;1.9097,-1.6391,-.8348;-2.0432,1.7962,-.5853;2.0835,-.016,1.5676;-2.0114,-.0684,1.8103;-.15,-1.8349,-2.5091;-.2952,1.9904,-2.8523;-.089,-3.9412,-.6522;.0004,3.7219,-.662;.1277,-1.8772,1.2291;.0681,1.8304,1.6732;.1485,-.0755,3.7285;-2.0343,-1.7872,-.5182;1.8476,1.5372,-1.0407;.0407,-.9201,-2.8132;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36507850</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01808213</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">0.00621168</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">0.01808213</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00621168</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03788526</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">0.01156526</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="2.52005"
                                 y3="-0.019595"
                                 z3="-0.231599"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.412119"
                                 y3="0.027786"
                                 z3="0.031437"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.129933"
                                 y3="-2.220883"
                                 z3="-0.606035"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.127572"
                                 y3="2.047254"
                                 z3="-1.139128"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.076601"
                                 y3="0.11716"
                                 z3="2.007795"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.238013"
                                 y3="0.077417"
                                 z3="-0.353965"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.239951"
                                 y3="-0.027461"
                                 z3="-0.370832"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.126671"
                                 y3="-0.003372"
                                 z3="-0.181276"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.898369"
                                 y3="-1.633545"
                                 z3="-0.846515"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.050855"
                                 y3="1.780998"
                                 z3="-0.602086"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.079529"
                                 y3="-0.016785"
                                 z3="1.561442"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.992541"
                                 y3="-0.063578"
                                 z3="1.814791"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.13396"
                                 y3="-1.8345"
                                 z3="-2.522465"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.271239"
                                 y3="1.997334"
                                 z3="-2.866989"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.101341"
                                 y3="-3.94404"
                                 z3="-0.661295"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.010363"
                                 y3="3.718155"
                                 z3="-0.664286"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.117095"
                                 y3="-1.870094"
                                 z3="1.242743"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066174"
                                 y3="1.846519"
                                 z3="1.675941"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.140887"
                                 y3="-0.081877"
                                 z3="3.725618"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.036294"
                                 y3="-1.78303"
                                 z3="-0.519182"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.852701"
                                 y3="1.54542"
                                 z3="-1.014439"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.076771"
                                 y3="-0.920501"
                                 z3="-2.806669"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-2(7,8)17-3(9,10,15-1)19-5(13,18-2)20-4(11,12,16-1)21-5/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.52,-.0196,-.2316;-2.4121,.0278,.0314;-.1299,-2.2209,-.606;-.1276,2.0473,-1.1391;.0766,.1172,2.0078;-.238,.0774,-.354;4.24,-.0275,-.3708;-4.1267,-.0034,-.1813;1.8984,-1.6335,-.8465;-2.0509,1.781,-.6021;2.0795,-.0168,1.5614;-1.9925,-.0636,1.8148;-.134,-1.8345,-2.5225;-.2712,1.9973,-2.867;-.1013,-3.944,-.6613;-.0104,3.7182,-.6643;.1171,-1.8701,1.2427;.0662,1.8465,1.6759;.1409,-.0819,3.7256;-2.0363,-1.783,-.5192;1.8527,1.5454,-1.0144;.0768,-.9205,-2.8067;/R:/0/N:1,3,5,4,2,7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10/E:(9,10)(11,12)(20,21)/CRV:6.1,8.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36612768</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01353777</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">0.00368816</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">0.01353777</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00368816</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11053328</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">0.03624495</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="2.491883"
                                 y3="-0.012125"
                                 z3="-0.234997"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.425033"
                                 y3="0.024682"
                                 z3="0.034564"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.121376"
                                 y3="-2.215348"
                                 z3="-0.6003"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.126541"
                                 y3="2.018798"
                                 z3="-1.183977"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.08186"
                                 y3="0.145435"
                                 z3="2.002615"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.127479"
                                 y3="0.08548"
                                 z3="-0.269506"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.213162"
                                 y3="-0.021157"
                                 z3="-0.367396"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.145142"
                                 y3="0.008258"
                                 z3="-0.082384"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.895305"
                                 y3="-1.64473"
                                 z3="-0.848189"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.045454"
                                 y3="1.735636"
                                 z3="-0.667526"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.070774"
                                 y3="-0.018605"
                                 z3="1.558997"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.979615"
                                 y3="-0.051183"
                                 z3="1.811531"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.137122"
                                 y3="-1.780702"
                                 z3="-2.510433"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.245167"
                                 y3="1.922407"
                                 z3="-2.911348"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.132067"
                                 y3="-3.938062"
                                 z3="-0.689031"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.062624"
                                 y3="3.695251"
                                 z3="-0.721698"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.094932"
                                 y3="-1.903037"
                                 z3="1.236529"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066734"
                                 y3="1.885296"
                                 z3="1.771732"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.131194"
                                 y3="-0.152712"
                                 z3="3.708905"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.04103"
                                 y3="-1.736985"
                                 z3="-0.548616"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.861046"
                                 y3="1.575445"
                                 z3="-1.008805"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.118985"
                                 y3="-0.883259"
                                 z3="-2.807661"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4919,-.0121,-.235;-2.425,.0247,.0346;-.1214,-2.2153,-.6003;-.1265,2.0188,-1.184;.0819,.1454,2.0026;-.1275,.0855,-.2695;4.2132,-.0212,-.3674;-4.1451,.0083,-.0824;1.8953,-1.6447,-.8482;-2.0455,1.7356,-.6675;2.0708,-.0186,1.559;-1.9796,-.0512,1.8115;-.1371,-1.7807,-2.5104;-.2452,1.9224,-2.9113;-.1321,-3.9381,-.689;-.0626,3.6953,-.7217;.0949,-1.903,1.2365;.0667,1.8853,1.7717;.1312,-.1527,3.7089;-2.041,-1.737,-.5486;1.861,1.5754,-1.0088;.119,-.8833,-2.8077;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36729715</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02583384</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">0.00580125</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">0.02583384</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00580125</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13004334</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">0.03133063</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="2.46278"
                                 y3="-0.003179"
                                 z3="-0.223678"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.445097"
                                 y3="0.033399"
                                 z3="0.036504"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.103914"
                                 y3="-2.209249"
                                 z3="-0.596248"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.12245"
                                 y3="1.99882"
                                 z3="-1.249919"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072414"
                                 y3="0.167387"
                                 z3="2.02391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.075618"
                                 y3="0.100036"
                                 z3="-0.256533"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.190651"
                                 y3="-0.003182"
                                 z3="-0.344684"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.167849"
                                 y3="0.002811"
                                 z3="0.00283"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.900106"
                                 y3="-1.662026"
                                 z3="-0.8320"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.035402"
                                 y3="1.709643"
                                 z3="-0.721712"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.060217"
                                 y3="-0.010114"
                                 z3="1.567249"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.966058"
                                 y3="-0.033805"
                                 z3="1.816667"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.134231"
                                 y3="-1.749842"
                                 z3="-2.501968"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.23878"
                                 y3="1.889095"
                                 z3="-2.974038"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.134637"
                                 y3="-3.930381"
                                 z3="-0.710634"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.058888"
                                 y3="3.670339"
                                 z3="-0.779497"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.078861"
                                 y3="-1.9199"
                                 z3="1.21381"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.070928"
                                 y3="1.907496"
                                 z3="1.901775"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.138768"
                                 y3="-0.241434"
                                 z3="3.709608"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.041708"
                                 y3="-1.699388"
                                 z3="-0.559085"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.858073"
                                 y3="1.583191"
                                 z3="-1.030476"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.129059"
                                 y3="-0.860932"
                                 z3="-2.818874"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4628,-.0032,-.2237;-2.4451,.0334,.0365;-.1039,-2.2092,-.5962;-.1225,1.9988,-1.2499;.0724,.1674,2.0239;-.0756,.1,-.2565;4.1907,-.0032,-.3447;-4.1678,.0028,.0028;1.9001,-1.662,-.832;-2.0354,1.7096,-.7217;2.0602,-.0101,1.5672;-1.9661,-.0338,1.8167;-.1342,-1.7498,-2.502;-.2388,1.8891,-2.974;-.1346,-3.9304,-.7106;-.0589,3.6703,-.7795;.0789,-1.9199,1.2138;.0709,1.9075,1.9018;.1388,-.2414,3.7096;-2.0417,-1.6994,-.5591;1.8581,1.5832,-1.0305;.1291,-.8609,-2.8189;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36883408</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03167243</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">0.00740695</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">0.03167243</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00740695</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16574806</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">0.04817024</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="2.428767"
                                 y3="-0.007509"
                                 z3="-0.210567"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.487634"
                                 y3="0.046396"
                                 z3="0.044018"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.055139"
                                 y3="-2.184292"
                                 z3="-0.594399"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.100494"
                                 y3="1.958517"
                                 z3="-1.324385"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.044371"
                                 y3="0.197708"
                                 z3="2.063996"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.124327"
                                 y3="0.122724"
                                 z3="-0.212705"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.159562"
                                 y3="0.01734"
                                 z3="-0.315873"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.212841"
                                 y3="-0.041835"
                                 z3="0.113333"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.933376"
                                 y3="-1.695976"
                                 z3="-0.797763"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.032477"
                                 y3="1.672463"
                                 z3="-0.806874"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.028302"
                                 y3="0.012545"
                                 z3="1.58031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.957099"
                                 y3="0.004259"
                                 z3="1.825823"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.126539"
                                 y3="-1.68854"
                                 z3="-2.495198"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.191759"
                                 y3="1.838536"
                                 z3="-3.048815"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.065623"
                                 y3="-3.901918"
                                 z3="-0.775585"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.022023"
                                 y3="3.627219"
                                 z3="-0.863756"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.066434"
                                 y3="-1.924422"
                                 z3="1.190941"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.075102"
                                 y3="1.939633"
                                 z3="2.067523"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.163794"
                                 y3="-0.342987"
                                 z3="3.708326"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.041203"
                                 y3="-1.667204"
                                 z3="-0.565205"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.86033"
                                 y3="1.541444"
                                 z3="-1.08182"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0503"
                                 y3="-0.78532"
                                 z3="-2.828318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4288,-.0075,-.2106;-2.4876,.0464,.044;-.0551,-2.1843,-.5944;-.1005,1.9585,-1.3244;.0444,.1977,2.064;-.1243,.1227,-.2127;4.1596,.0173,-.3159;-4.2128,-.0418,.1133;1.9334,-1.696,-.7978;-2.0325,1.6725,-.8069;2.0283,.0125,1.5803;-1.9571,.0043,1.8258;-.1265,-1.6885,-2.4952;-.1918,1.8385,-3.0488;-.0656,-3.9019,-.7756;.022,3.6272,-.8638;.0664,-1.9244,1.1909;.0751,1.9396,2.0675;.1638,-.343,3.7083;-2.0412,-1.6672,-.5652;1.8603,1.5414,-1.0818;.0503,-.7853,-2.8283;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36985986</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03412656</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">0.01032309</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">0.03412656</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01032309</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12023025</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">0.03017485</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="2.45018"
                                 y3="0.00012"
                                 z3="-0.190683"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.466407"
                                 y3="0.036537"
                                 z3="0.055273"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.088014"
                                 y3="-2.178669"
                                 z3="-0.627497"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.114676"
                                 y3="1.952898"
                                 z3="-1.318946"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.081557"
                                 y3="0.18278"
                                 z3="2.05902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.004097"
                                 y3="0.126421"
                                 z3="-0.246924"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.174608"
                                 y3="0.013247"
                                 z3="-0.30044"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.18336"
                                 y3="-0.019712"
                                 z3="0.128289"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.908353"
                                 y3="-1.679063"
                                 z3="-0.798917"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.040699"
                                 y3="1.650326"
                                 z3="-0.815822"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.071548"
                                 y3="0.005603"
                                 z3="1.608858"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.951589"
                                 y3="-0.004183"
                                 z3="1.825839"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.140952"
                                 y3="-1.685455"
                                 z3="-2.527302"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.185696"
                                 y3="1.800031"
                                 z3="-3.045971"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.145884"
                                 y3="-3.897844"
                                 z3="-0.77929"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.093126"
                                 y3="3.629482"
                                 z3="-0.869055"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.049212"
                                 y3="-1.94527"
                                 z3="1.218572"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.076647"
                                 y3="1.917257"
                                 z3="2.030469"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.139254"
                                 y3="-0.306063"
                                 z3="3.727096"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.044935"
                                 y3="-1.658218"
                                 z3="-0.570383"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.872702"
                                 y3="1.581737"
                                 z3="-1.044236"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.072597"
                                 y3="-0.783179"
                                 z3="-2.844944"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4502,.0001,-.1907;-2.4664,.0365,.0553;-.088,-2.1787,-.6275;-.1147,1.9529,-1.3189;.0816,.1828,2.059;-.0041,.1264,-.2469;4.1746,.0132,-.3004;-4.1834,-.0197,.1283;1.9084,-1.6791,-.7989;-2.0407,1.6503,-.8158;2.0715,.0056,1.6089;-1.9516,-.0042,1.8258;-.141,-1.6855,-2.5273;-.1857,1.8,-3.046;-.1459,-3.8978,-.7793;-.0931,3.6295,-.8691;.0492,-1.9453,1.2186;.0766,1.9173,2.0305;.1393,-.3061,3.7271;-2.0449,-1.6582,-.5704;1.8727,1.5817,-1.0442;.0726,-.7832,-2.8449;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.36991171</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02581609</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">0.00933457</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">0.02581609</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00933457</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05554193</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">0.01738488</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="2.449326"
                                 y3="-0.007695"
                                 z3="-0.204787"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.479521"
                                 y3="0.031364"
                                 z3="0.043281"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.074407"
                                 y3="-2.182584"
                                 z3="-0.606467"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.104115"
                                 y3="1.948568"
                                 z3="-1.303299"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.070349"
                                 y3="0.192929"
                                 z3="2.05294"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.052995"
                                 y3="0.127192"
                                 z3="-0.207488"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.170949"
                                 y3="0.010796"
                                 z3="-0.312566"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.201021"
                                 y3="-0.041836"
                                 z3="0.111028"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.929493"
                                 y3="-1.687699"
                                 z3="-0.800349"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.042747"
                                 y3="1.644599"
                                 z3="-0.827371"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.051041"
                                 y3="0.011294"
                                 z3="1.597142"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.947127"
                                 y3="0.000942"
                                 z3="1.817057"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.143791"
                                 y3="-1.666351"
                                 z3="-2.506003"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.180123"
                                 y3="1.796126"
                                 z3="-3.03132"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.108532"
                                 y3="-3.899183"
                                 z3="-0.789338"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.037584"
                                 y3="3.629032"
                                 z3="-0.868082"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.056497"
                                 y3="-1.939154"
                                 z3="1.208762"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.078321"
                                 y3="1.932624"
                                 z3="2.04086"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.148184"
                                 y3="-0.303504"
                                 z3="3.713558"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.050237"
                                 y3="-1.666277"
                                 z3="-0.579867"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.877873"
                                 y3="1.560192"
                                 z3="-1.061565"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.027395"
                                 y3="-0.752592"
                                 z3="-2.813118"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4493,-.0077,-.2048;-2.4795,.0314,.0433;-.0744,-2.1826,-.6065;-.1041,1.9486,-1.3033;.0703,.1929,2.0529;-.053,.1272,-.2075;4.1709,.0108,-.3126;-4.201,-.0418,.111;1.9295,-1.6877,-.8003;-2.0427,1.6446,-.8274;2.051,.0113,1.5971;-1.9471,.0009,1.8171;-.1438,-1.6664,-2.506;-.1801,1.7961,-3.0313;-.1085,-3.8992,-.7893;-.0376,3.629,-.8681;.0565,-1.9392,1.2088;.0783,1.9326,2.0409;.1482,-.3035,3.7136;-2.0502,-1.6663,-.5799;1.8779,1.5602,-1.0616;.0274,-.7526,-2.8131;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37230116</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02772098</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">0.00548409</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">0.02772098</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00548409</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03744886</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">0.01307780</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="2.449355"
                                 y3="-0.007519"
                                 z3="-0.195234"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.485654"
                                 y3="0.03368"
                                 z3="0.051277"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.066226"
                                 y3="-2.175464"
                                 z3="-0.614584"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.097976"
                                 y3="1.932007"
                                 z3="-1.321001"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.06175"
                                 y3="0.194504"
                                 z3="2.070004"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.07043"
                                 y3="0.137431"
                                 z3="-0.196839"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.172183"
                                 y3="0.013758"
                                 z3="-0.299685"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.206386"
                                 y3="-0.051605"
                                 z3="0.123377"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.936859"
                                 y3="-1.686717"
                                 z3="-0.795843"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.04199"
                                 y3="1.633122"
                                 z3="-0.84226"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.04849"
                                 y3="0.017826"
                                 z3="1.606629"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.947719"
                                 y3="0.00925"
                                 z3="1.825735"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.139841"
                                 y3="-1.644096"
                                 z3="-2.510953"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.175528"
                                 y3="1.766587"
                                 z3="-3.047629"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.09759"
                                 y3="-3.889373"
                                 z3="-0.812156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.022688"
                                 y3="3.614093"
                                 z3="-0.895955"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.053609"
                                 y3="-1.938428"
                                 z3="1.198085"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.081532"
                                 y3="1.934711"
                                 z3="2.078309"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155171"
                                 y3="-0.315991"
                                 z3="3.725572"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.049161"
                                 y3="-1.660168"
                                 z3="-0.580344"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.880824"
                                 y3="1.542373"
                                 z3="-1.083777"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.001357"
                                 y3="-0.721197"
                                 z3="-2.809719"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4494,-.0075,-.1952;-2.4857,.0337,.0513;-.0662,-2.1755,-.6146;-.098,1.932,-1.321;.0617,.1945,2.07;-.0704,.1374,-.1968;4.1722,.0138,-.2997;-4.2064,-.0516,.1234;1.9369,-1.6867,-.7958;-2.042,1.6331,-.8423;2.0485,.0178,1.6066;-1.9477,.0092,1.8257;-.1398,-1.6441,-2.511;-.1755,1.7666,-3.0476;-.0976,-3.8894,-.8122;-.0227,3.6141,-.896;.0536,-1.9384,1.1981;.0815,1.9347,2.0783;.1552,-.316,3.7256;-2.0492,-1.6602,-.5803;1.8808,1.5424,-1.0838;-.0014,-.7212,-2.8097;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37310835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02603775</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">0.00518736</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">0.02603775</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518736</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18643932</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">0.06239408</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="2.450282"
                                 y3="-0.002248"
                                 z3="-0.156609"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.512996"
                                 y3="0.033525"
                                 z3="0.071152"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.039737"
                                 y3="-2.135779"
                                 z3="-0.644561"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.070827"
                                 y3="1.84192"
                                 z3="-1.382782"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.047067"
                                 y3="0.216594"
                                 z3="2.125799"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.044701"
                                 y3="0.186236"
                                 z3="-0.117712"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.170379"
                                 y3="0.025527"
                                 z3="-0.245734"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.225826"
                                 y3="-0.089526"
                                 z3="0.197922"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.966216"
                                 y3="-1.680767"
                                 z3="-0.776688"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.044958"
                                 y3="1.538681"
                                 z3="-0.947291"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.043674"
                                 y3="0.044824"
                                 z3="1.652105"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.93543"
                                 y3="0.050899"
                                 z3="1.841865"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.146385"
                                 y3="-1.51393"
                                 z3="-2.52179"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.130637"
                                 y3="1.580148"
                                 z3="-3.102343"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.081601"
                                 y3="-3.835162"
                                 z3="-0.921042"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.018227"
                                 y3="3.539208"
                                 z3="-1.022901"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.025125"
                                 y3="-1.949328"
                                 z3="1.163279"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093613"
                                 y3="1.949841"
                                 z3="2.251686"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.184417"
                                 y3="-0.37594"
                                 z3="3.750769"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.055019"
                                 y3="-1.612731"
                                 z3="-0.609341"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.911202"
                                 y3="1.493324"
                                 z3="-1.15137"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.148405"
                                 y3="-0.566533"
                                 z3="-2.781404"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4503,-.0022,-.1566;-2.513,.0335,.0712;-.0397,-2.1358,-.6446;-.0708,1.8419,-1.3828;.0471,.2166,2.1258;-.0447,.1862,-.1177;4.1704,.0255,-.2457;-4.2258,-.0895,.1979;1.9662,-1.6808,-.7767;-2.045,1.5387,-.9473;2.0437,.0448,1.6521;-1.9354,.0509,1.8419;-.1464,-1.5139,-2.5218;-.1306,1.5801,-3.1023;-.0816,-3.8352,-.921;-.0182,3.5392,-1.0229;.0251,-1.9493,1.1633;.0936,1.9498,2.2517;.1844,-.3759,3.7508;-2.055,-1.6127,-.6093;1.9112,1.4933,-1.1514;-.1484,-.5665,-2.7814;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37481303</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01886098</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">0.00555443</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">0.01886098</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00555443</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06873703</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">0.02054932</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="2.485911"
                                 y3="0.002947"
                                 z3="-0.131175"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.514706"
                                 y3="0.035344"
                                 z3="0.089202"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.047499"
                                 y3="-2.118394"
                                 z3="-0.672241"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.069178"
                                 y3="1.835032"
                                 z3="-1.36123"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.070071"
                                 y3="0.194749"
                                 z3="2.143686"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.07454"
                                 y3="0.206314"
                                 z3="-0.156155"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.201468"
                                 y3="0.016368"
                                 z3="-0.227579"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.231882"
                                 y3="-0.08611"
                                 z3="0.178408"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.971141"
                                 y3="-1.646927"
                                 z3="-0.773344"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.063341"
                                 y3="1.534084"
                                 z3="-0.952309"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.064616"
                                 y3="0.040086"
                                 z3="1.68493"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.927962"
                                 y3="0.058141"
                                 z3="1.855386"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.125126"
                                 y3="-1.508485"
                                 z3="-2.551291"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.149913"
                                 y3="1.535496"
                                 z3="-3.078962"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.071199"
                                 y3="-3.820811"
                                 z3="-0.926062"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.022653"
                                 y3="3.543142"
                                 z3="-1.044049"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.015759"
                                 y3="-1.931535"
                                 z3="1.158589"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.111541"
                                 y3="1.929696"
                                 z3="2.229992"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.163235"
                                 y3="-0.366777"
                                 z3="3.779887"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.062415"
                                 y3="-1.627344"
                                 z3="-0.605358"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.931039"
                                 y3="1.477213"
                                 z3="-1.15656"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.217142"
                                 y3="-0.563447"
                                 z3="-2.81076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4859,.0029,-.1312;-2.5147,.0353,.0892;-.0475,-2.1184,-.6722;-.0692,1.835,-1.3612;.0701,.1947,2.1437;-.0745,.2063,-.1562;4.2015,.0164,-.2276;-4.2319,-.0861,.1784;1.9711,-1.6469,-.7733;-2.0633,1.5341,-.9523;2.0646,.0401,1.6849;-1.928,.0581,1.8554;-.1251,-1.5085,-2.5513;-.1499,1.5355,-3.079;-.0712,-3.8208,-.9261;-.0227,3.5431,-1.044;.0158,-1.9315,1.1586;.1115,1.9297,2.23;.1632,-.3668,3.7799;-2.0624,-1.6273,-.6054;1.931,1.4772,-1.1566;-.2171,-.5634,-2.8108;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37506742</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01478945</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">0.00538430</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">0.01478945</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00538430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02044524</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">0.00565859</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="2.481315"
                                 y3="0.005415"
                                 z3="-0.134603"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.513763"
                                 y3="0.034505"
                                 z3="0.086392"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.049918"
                                 y3="-2.119913"
                                 z3="-0.668412"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.070042"
                                 y3="1.836232"
                                 z3="-1.359845"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.071951"
                                 y3="0.199034"
                                 z3="2.142381"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.056846"
                                 y3="0.206953"
                                 z3="-0.150028"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.197479"
                                 y3="0.015253"
                                 z3="-0.230511"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.230918"
                                 y3="-0.077803"
                                 z3="0.175973"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.966195"
                                 y3="-1.645074"
                                 z3="-0.778169"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.06215"
                                 y3="1.532116"
                                 z3="-0.951109"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.062935"
                                 y3="0.03696"
                                 z3="1.679959"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.925324"
                                 y3="0.05682"
                                 z3="1.852534"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.126055"
                                 y3="-1.517236"
                                 z3="-2.549605"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.15353"
                                 y3="1.534158"
                                 z3="-3.077149"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.080635"
                                 y3="-3.823618"
                                 z3="-0.917173"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.03691"
                                 y3="3.544042"
                                 z3="-1.039329"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.01522"
                                 y3="-1.931895"
                                 z3="1.159207"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.111556"
                                 y3="1.933008"
                                 z3="2.236373"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.165741"
                                 y3="-0.373807"
                                 z3="3.775237"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.062483"
                                 y3="-1.621885"
                                 z3="-0.609167"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.930105"
                                 y3="1.488724"
                                 z3="-1.149981"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.196697"
                                 y3="-0.573205"
                                 z3="-2.819969"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4813,.0054,-.1346;-2.5138,.0345,.0864;-.0499,-2.1199,-.6684;-.07,1.8362,-1.3598;.072,.199,2.1424;-.0568,.207,-.15;4.1975,.0153,-.2305;-4.2309,-.0778,.176;1.9662,-1.6451,-.7782;-2.0621,1.5321,-.9511;2.0629,.037,1.68;-1.9253,.0568,1.8525;-.1261,-1.5172,-2.5496;-.1535,1.5342,-3.0771;-.0806,-3.8236,-.9172;-.0369,3.544,-1.0393;.0152,-1.9319,1.1592;.1116,1.933,2.2364;.1657,-.3738,3.7752;-2.0625,-1.6219,-.6092;1.9301,1.4887,-1.15;-.1967,-.5732,-2.82;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37576099</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01180897</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">0.00433878</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">0.01180897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00433878</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04284020</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">0.01190911</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="2.479359"
                                 y3="0.010878"
                                 z3="-0.137718"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.516733"
                                 y3="0.034266"
                                 z3="0.082535"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.04775"
                                 y3="-2.114718"
                                 z3="-0.666712"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.066803"
                                 y3="1.821974"
                                 z3="-1.365465"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.07198"
                                 y3="0.209252"
                                 z3="2.148697"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.023634"
                                 y3="0.215267"
                                 z3="-0.123606"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.198556"
                                 y3="0.014896"
                                 z3="-0.226562"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.234339"
                                 y3="-0.058065"
                                 z3="0.177471"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.962956"
                                 y3="-1.638483"
                                 z3="-0.78848"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.059276"
                                 y3="1.516099"
                                 z3="-0.963482"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.059372"
                                 y3="0.035986"
                                 z3="1.671973"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.921882"
                                 y3="0.060625"
                                 z3="1.847458"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.135668"
                                 y3="-1.507083"
                                 z3="-2.543812"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.153051"
                                 y3="1.491317"
                                 z3="-3.077859"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.084865"
                                 y3="-3.818797"
                                 z3="-0.91706"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.059833"
                                 y3="3.531313"
                                 z3="-1.053559"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.01513"
                                 y3="-1.932185"
                                 z3="1.155506"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108799"
                                 y3="1.940146"
                                 z3="2.274036"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.167368"
                                 y3="-0.401687"
                                 z3="3.769063"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.058241"
                                 y3="-1.60891"
                                 z3="-0.617168"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.934994"
                                 y3="1.50147"
                                 z3="-1.146178"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.199214"
                                 y3="-0.564778"
                                 z3="-2.826074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4794,.0109,-.1377;-2.5167,.0343,.0825;-.0478,-2.1147,-.6667;-.0668,1.822,-1.3655;.072,.2093,2.1487;-.0236,.2153,-.1236;4.1986,.0149,-.2266;-4.2343,-.0581,.1775;1.963,-1.6385,-.7885;-2.0593,1.5161,-.9635;2.0594,.036,1.672;-1.9219,.0606,1.8475;-.1357,-1.5071,-2.5438;-.1531,1.4913,-3.0779;-.0849,-3.8188,-.9171;-.0598,3.5313,-1.0536;.0151,-1.9322,1.1555;.1088,1.9401,2.274;.1674,-.4017,3.7691;-2.0582,-1.6089,-.6172;1.935,1.5015,-1.1462;-.1992,-.5648,-2.8261;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37677557</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00891377</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">0.00287319</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">0.00891377</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287319</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03621114</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">0.01098889</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="2.47907"
                                 y3="0.016158"
                                 z3="-0.147299"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.519881"
                                 y3="0.03292"
                                 z3="0.074775"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.045318"
                                 y3="-2.115784"
                                 z3="-0.659123"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.06315"
                                 y3="1.816669"
                                 z3="-1.366601"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.068634"
                                 y3="0.217083"
                                 z3="2.155406"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.000408"
                                 y3="0.225244"
                                 z3="-0.112169"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.200232"
                                 y3="0.013019"
                                 z3="-0.225923"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.238859"
                                 y3="-0.026598"
                                 z3="0.159376"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.957483"
                                 y3="-1.629937"
                                 z3="-0.806693"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.055511"
                                 y3="1.512305"
                                 z3="-0.962015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.05192"
                                 y3="0.033956"
                                 z3="1.654882"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.915725"
                                 y3="0.058559"
                                 z3="1.840166"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.146119"
                                 y3="-1.515685"
                                 z3="-2.534035"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.167034"
                                 y3="1.469291"
                                 z3="-3.075768"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.086914"
                                 y3="-3.822395"
                                 z3="-0.901101"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.076902"
                                 y3="3.526275"
                                 z3="-1.054351"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.023402"
                                 y3="-1.928627"
                                 z3="1.1533"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103166"
                                 y3="1.943439"
                                 z3="2.310247"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.169995"
                                 y3="-0.427423"
                                 z3="3.762723"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.05125"
                                 y3="-1.601625"
                                 z3="-0.621082"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.937814"
                                 y3="1.518583"
                                 z3="-1.138633"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.188235"
                                 y3="-0.576644"
                                 z3="-2.833074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4791,.0162,-.1473;-2.5199,.0329,.0748;-.0453,-2.1158,-.6591;-.0631,1.8167,-1.3666;.0686,.2171,2.1554;.0004,.2252,-.1122;4.2002,.013,-.2259;-4.2389,-.0266,.1594;1.9575,-1.6299,-.8067;-2.0555,1.5123,-.962;2.0519,.034,1.6549;-1.9157,.0586,1.8402;-.1461,-1.5157,-2.534;-.167,1.4693,-3.0758;-.0869,-3.8224,-.9011;-.0769,3.5263,-1.0544;.0234,-1.9286,1.1533;.1032,1.9434,2.3102;.17,-.4274,3.7627;-2.0513,-1.6016,-.6211;1.9378,1.5186,-1.1386;-.1882,-.5766,-2.8331;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37736899</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00852120</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">0.00247943</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">0.00852120</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00247943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02603349</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">0.00602759</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="2.486531"
                                 y3="0.019522"
                                 z3="-0.148623"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.523484"
                                 y3="0.035289"
                                 z3="0.076338"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.044347"
                                 y3="-2.112022"
                                 z3="-0.66205"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.06317"
                                 y3="1.809177"
                                 z3="-1.366759"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072943"
                                 y3="0.21494"
                                 z3="2.158451"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.002147"
                                 y3="0.231071"
                                 z3="-0.103458"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.209607"
                                 y3="0.011936"
                                 z3="-0.226228"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.243875"
                                 y3="-0.009477"
                                 z3="0.159759"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.95701"
                                 y3="-1.622913"
                                 z3="-0.809665"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.059696"
                                 y3="1.510191"
                                 z3="-0.964536"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.053229"
                                 y3="0.032826"
                                 z3="1.652886"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918496"
                                 y3="0.060026"
                                 z3="1.839037"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144701"
                                 y3="-1.509348"
                                 z3="-2.532012"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.171287"
                                 y3="1.443258"
                                 z3="-3.07172"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.077732"
                                 y3="-3.819047"
                                 z3="-0.902394"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.082229"
                                 y3="3.521318"
                                 z3="-1.067316"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.025419"
                                 y3="-1.926105"
                                 z3="1.151138"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.105667"
                                 y3="1.941851"
                                 z3="2.320595"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.160026"
                                 y3="-0.440844"
                                 z3="3.76186"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.050038"
                                 y3="-1.60179"
                                 z3="-0.621113"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.941396"
                                 y3="1.520351"
                                 z3="-1.136406"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.193398"
                                 y3="-0.571427"
                                 z3="-2.834775"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4865,.0195,-.1486;-2.5235,.0353,.0763;-.0443,-2.112,-.6621;-.0632,1.8092,-1.3668;.0729,.2149,2.1585;-.0021,.2311,-.1035;4.2096,.0119,-.2262;-4.2439,-.0095,.1598;1.957,-1.6229,-.8097;-2.0597,1.5102,-.9645;2.0532,.0328,1.6529;-1.9185,.06,1.839;-.1447,-1.5093,-2.532;-.1713,1.4433,-3.0717;-.0777,-3.819,-.9024;-.0822,3.5213,-1.0673;.0254,-1.9261,1.1511;.1057,1.9419,2.3206;.16,-.4408,3.7619;-2.05,-1.6018,-.6211;1.9414,1.5204,-1.1364;-.1934,-.5714,-2.8348;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37758388</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00842011</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">0.00215385</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">0.00842011</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215385</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02301176</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">0.00762158</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="2.496823"
                                 y3="0.023363"
                                 z3="-0.149207"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.530712"
                                 y3="0.038129"
                                 z3="0.07854"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.041438"
                                 y3="-2.109303"
                                 z3="-0.665015"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.062673"
                                 y3="1.802212"
                                 z3="-1.372176"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.074596"
                                 y3="0.207608"
                                 z3="2.167712"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.015282"
                                 y3="0.24366"
                                 z3="-0.111064"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.219386"
                                 y3="0.012076"
                                 z3="-0.224468"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.25249"
                                 y3="0.01345"
                                 z3="0.15553"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.958419"
                                 y3="-1.616681"
                                 z3="-0.809774"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.066998"
                                 y3="1.512765"
                                 z3="-0.96347"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.052254"
                                 y3="0.035428"
                                 z3="1.651598"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.919379"
                                 y3="0.060413"
                                 z3="1.839718"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.14236"
                                 y3="-1.507554"
                                 z3="-2.530245"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.181058"
                                 y3="1.423624"
                                 z3="-3.074248"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.062415"
                                 y3="-3.816767"
                                 z3="-0.903397"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.079528"
                                 y3="3.517128"
                                 z3="-1.08391"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.031689"
                                 y3="-1.919564"
                                 z3="1.148274"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108698"
                                 y3="1.933496"
                                 z3="2.343607"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.152805"
                                 y3="-0.45789"
                                 z3="3.766162"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.049752"
                                 y3="-1.604263"
                                 z3="-0.616504"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.94551"
                                 y3="1.518482"
                                 z3="-1.138561"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.198868"
                                 y3="-0.571031"
                                 z3="-2.836095"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4968,.0234,-.1492;-2.5307,.0381,.0785;-.0414,-2.1093,-.665;-.0627,1.8022,-1.3722;.0746,.2076,2.1677;-.0153,.2437,-.1111;4.2194,.0121,-.2245;-4.2525,.0135,.1555;1.9584,-1.6167,-.8098;-2.067,1.5128,-.9635;2.0523,.0354,1.6516;-1.9194,.0604,1.8397;-.1424,-1.5076,-2.5302;-.1811,1.4236,-3.0742;-.0624,-3.8168,-.9034;-.0795,3.5171,-1.0839;.0317,-1.9196,1.1483;.1087,1.9335,2.3436;.1528,-.4579,3.7662;-2.0498,-1.6043,-.6165;1.9455,1.5185,-1.1386;-.1989,-.571,-2.8361;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37786679</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00647970</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">0.00189020</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">0.00647970</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189020</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01612671</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">0.00435807</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="2.49788"
                                 y3="0.02566"
                                 z3="-0.149484"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.533537"
                                 y3="0.039071"
                                 z3="0.079634"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.041388"
                                 y3="-2.107752"
                                 z3="-0.666941"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.063109"
                                 y3="1.796818"
                                 z3="-1.376762"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.073599"
                                 y3="0.204017"
                                 z3="2.171412"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.017076"
                                 y3="0.250577"
                                 z3="-0.103669"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.21993"
                                 y3="0.014146"
                                 z3="-0.22233"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.25552"
                                 y3="0.02232"
                                 z3="0.156781"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.960165"
                                 y3="-1.616268"
                                 z3="-0.80679"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.070249"
                                 y3="1.512554"
                                 z3="-0.963401"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.048451"
                                 y3="0.039938"
                                 z3="1.651337"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.92086"
                                 y3="0.061155"
                                 z3="1.841189"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.141313"
                                 y3="-1.502939"
                                 z3="-2.529915"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.181334"
                                 y3="1.411355"
                                 z3="-3.077643"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.056728"
                                 y3="-3.814427"
                                 z3="-0.908079"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.078758"
                                 y3="3.51287"
                                 z3="-1.096238"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.032364"
                                 y3="-1.918045"
                                 z3="1.14659"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.11065"
                                 y3="1.929207"
                                 z3="2.359734"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155471"
                                 y3="-0.466661"
                                 z3="3.767483"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.051818"
                                 y3="-1.603351"
                                 z3="-0.615224"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.947007"
                                 y3="1.51555"
                                 z3="-1.145613"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.196603"
                                 y3="-0.567014"
                                 z3="-2.839061"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4979,.0257,-.1495;-2.5335,.0391,.0796;-.0414,-2.1078,-.6669;-.0631,1.7968,-1.3768;.0736,.204,2.1714;-.0171,.2506,-.1037;4.2199,.0141,-.2223;-4.2555,.0223,.1568;1.9602,-1.6163,-.8068;-2.0702,1.5126,-.9634;2.0485,.0399,1.6513;-1.9209,.0612,1.8412;-.1413,-1.5029,-2.5299;-.1813,1.4114,-3.0776;-.0567,-3.8144,-.9081;-.0788,3.5129,-1.0962;.0324,-1.918,1.1466;.1106,1.9292,2.3597;.1555,-.4667,3.7675;-2.0518,-1.6034,-.6152;1.947,1.5155,-1.1456;-.1966,-.567,-2.8391;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37797575</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00557583</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">0.00146864</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">0.00557583</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146864</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02331377</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">0.00608324</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="2.494482"
                                 y3="0.029182"
                                 z3="-0.15023"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.535629"
                                 y3="0.040401"
                                 z3="0.079098"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.041855"
                                 y3="-2.107107"
                                 z3="-0.666601"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.065336"
                                 y3="1.795619"
                                 z3="-1.386473"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072303"
                                 y3="0.196291"
                                 z3="2.176233"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.016033"
                                 y3="0.260572"
                                 z3="-0.101286"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.21558"
                                 y3="0.017432"
                                 z3="-0.222588"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.257237"
                                 y3="0.031496"
                                 z3="0.160219"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.959783"
                                 y3="-1.618332"
                                 z3="-0.797979"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.074015"
                                 y3="1.516455"
                                 z3="-0.962793"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.04471"
                                 y3="0.04733"
                                 z3="1.651736"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.92524"
                                 y3="0.062644"
                                 z3="1.842719"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.142102"
                                 y3="-1.504106"
                                 z3="-2.529512"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.177209"
                                 y3="1.407675"
                                 z3="-3.087775"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.050787"
                                 y3="-3.813059"
                                 z3="-0.908751"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.07739"
                                 y3="3.512367"
                                 z3="-1.112585"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033476"
                                 y3="-1.912549"
                                 z3="1.147644"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.112304"
                                 y3="1.919794"
                                 z3="2.383047"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.162471"
                                 y3="-0.486263"
                                 z3="3.767044"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.055842"
                                 y3="-1.604083"
                                 z3="-0.610019"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.947419"
                                 y3="1.516099"
                                 z3="-1.153715"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.186629"
                                 y3="-0.569073"
                                 z3="-2.844428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4945,.0292,-.1502;-2.5356,.0404,.0791;-.0419,-2.1071,-.6666;-.0653,1.7956,-1.3865;.0723,.1963,2.1762;-.016,.2606,-.1013;4.2156,.0174,-.2226;-4.2572,.0315,.1602;1.9598,-1.6183,-.798;-2.074,1.5165,-.9628;2.0447,.0473,1.6517;-1.9252,.0626,1.8427;-.1421,-1.5041,-2.5295;-.1772,1.4077,-3.0878;-.0508,-3.8131,-.9088;-.0774,3.5124,-1.1126;.0335,-1.9125,1.1476;.1123,1.9198,2.383;.1625,-.4863,3.767;-2.0558,-1.6041,-.61;1.9474,1.5161,-1.1537;-.1866,-.5691,-2.8444;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37811437</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00363621</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">0.00110958</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">0.00363621</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110958</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01270652</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">0.00329456</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="2.490898"
                                 y3="0.031915"
                                 z3="-0.150497"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.534142"
                                 y3="0.039902"
                                 z3="0.079034"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.043321"
                                 y3="-2.107882"
                                 z3="-0.666266"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.065781"
                                 y3="1.796674"
                                 z3="-1.39113"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072251"
                                 y3="0.191868"
                                 z3="2.178343"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.013497"
                                 y3="0.266455"
                                 z3="-0.100579"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.211987"
                                 y3="0.01979"
                                 z3="-0.222661"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.255333"
                                 y3="0.033745"
                                 z3="0.161338"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.958133"
                                 y3="-1.615971"
                                 z3="-0.797501"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.073556"
                                 y3="1.51846"
                                 z3="-0.961935"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.044158"
                                 y3="0.050954"
                                 z3="1.652284"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.925287"
                                 y3="0.062548"
                                 z3="1.842703"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144278"
                                 y3="-1.506082"
                                 z3="-2.530254"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.17221"
                                 y3="1.404228"
                                 z3="-3.091957"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.05355"
                                 y3="-3.813723"
                                 z3="-0.906139"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.078213"
                                 y3="3.51388"
                                 z3="-1.12175"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033876"
                                 y3="-1.908936"
                                 z3="1.14786"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.111407"
                                 y3="1.913943"
                                 z3="2.395754"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.164282"
                                 y3="-0.49612"
                                 z3="3.766694"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.057857"
                                 y3="-1.604893"
                                 z3="-0.607584"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.947976"
                                 y3="1.518596"
                                 z3="-1.157717"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.18072"
                                 y3="-0.570568"
                                 z3="-2.845032"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4909,.0319,-.1505;-2.5341,.0399,.079;-.0433,-2.1079,-.6663;-.0658,1.7967,-1.3911;.0723,.1919,2.1783;-.0135,.2665,-.1006;4.212,.0198,-.2227;-4.2553,.0337,.1613;1.9581,-1.616,-.7975;-2.0736,1.5185,-.9619;2.0442,.051,1.6523;-1.9253,.0625,1.8427;-.1443,-1.5061,-2.5303;-.1722,1.4042,-3.092;-.0536,-3.8137,-.9061;-.0782,3.5139,-1.1218;.0339,-1.9089,1.1479;.1114,1.9139,2.3958;.1643,-.4961,3.7667;-2.0579,-1.6049,-.6076;1.948,1.5186,-1.1577;-.1807,-.5706,-2.845;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37816336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00314524</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">0.00091402</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">0.00314524</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091402</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01650851</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">0.00427158</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="2.48582"
                                 y3="0.034993"
                                 z3="-0.150354"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.531316"
                                 y3="0.040376"
                                 z3="0.077547"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.043803"
                                 y3="-2.107425"
                                 z3="-0.665115"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.066269"
                                 y3="1.800341"
                                 z3="-1.396164"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072225"
                                 y3="0.18662"
                                 z3="2.180671"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.009816"
                                 y3="0.272797"
                                 z3="-0.100469"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.207116"
                                 y3="0.023177"
                                 z3="-0.222883"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.252251"
                                 y3="0.034062"
                                 z3="0.164215"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.956623"
                                 y3="-1.613583"
                                 z3="-0.797108"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.071007"
                                 y3="1.521433"
                                 z3="-0.963204"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.044402"
                                 y3="0.054255"
                                 z3="1.65324"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.925082"
                                 y3="0.063813"
                                 z3="1.840927"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147901"
                                 y3="-1.509103"
                                 z3="-2.530357"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.16652"
                                 y3="1.400036"
                                 z3="-3.095727"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.054157"
                                 y3="-3.813724"
                                 z3="-0.900201"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.07572"
                                 y3="3.518552"
                                 z3="-1.133356"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.03371"
                                 y3="-1.903067"
                                 z3="1.148947"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108415"
                                 y3="1.907061"
                                 z3="2.41084"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.164592"
                                 y3="-0.512629"
                                 z3="3.763999"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.05876"
                                 y3="-1.606787"
                                 z3="-0.604439"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.948327"
                                 y3="1.521303"
                                 z3="-1.16207"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.181404"
                                 y3="-0.573722"
                                 z3="-2.845932"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4858,.035,-.1504;-2.5313,.0404,.0775;-.0438,-2.1074,-.6651;-.0663,1.8003,-1.3962;.0722,.1866,2.1807;-.0098,.2728,-.1005;4.2071,.0232,-.2229;-4.2523,.0341,.1642;1.9566,-1.6136,-.7971;-2.071,1.5214,-.9632;2.0444,.0543,1.6532;-1.9251,.0638,1.8409;-.1479,-1.5091,-2.5304;-.1665,1.4,-3.0957;-.0542,-3.8137,-.9002;-.0757,3.5186,-1.1334;.0337,-1.9031,1.1489;.1084,1.9071,2.4108;.1646,-.5126,3.764;-2.0588,-1.6068,-.6044;1.9483,1.5213,-1.1621;-.1814,-.5737,-2.8459;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37821243</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261541</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">0.00080145</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">0.00261541</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080145</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01124670</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">0.00327795</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="2.482477"
                                 y3="0.037746"
                                 z3="-0.149559"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.527454"
                                 y3="0.041245"
                                 z3="0.077048"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.044298"
                                 y3="-2.106818"
                                 z3="-0.664886"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.06659"
                                 y3="1.803262"
                                 z3="-1.399038"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.073198"
                                 y3="0.182737"
                                 z3="2.182542"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.008592"
                                 y3="0.276483"
                                 z3="-0.099947"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.204371"
                                 y3="0.026317"
                                 z3="-0.22328"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.248208"
                                 y3="0.034565"
                                 z3="0.166187"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.954717"
                                 y3="-1.609454"
                                 z3="-0.800391"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.06714"
                                 y3="1.523259"
                                 z3="-0.964155"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.046603"
                                 y3="0.054643"
                                 z3="1.654871"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.923958"
                                 y3="0.06446"
                                 z3="1.839377"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.149131"
                                 y3="-1.511361"
                                 z3="-2.530318"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.166453"
                                 y3="1.393668"
                                 z3="-3.096447"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.056556"
                                 y3="-3.813735"
                                 z3="-0.895302"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.073752"
                                 y3="3.522917"
                                 z3="-1.143995"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033353"
                                 y3="-1.899263"
                                 z3="1.148937"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.105779"
                                 y3="1.902216"
                                 z3="2.42101"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.160709"
                                 y3="-0.523876"
                                 z3="3.762762"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.057767"
                                 y3="-1.607969"
                                 z3="-0.603886"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.947762"
                                 y3="1.522932"
                                 z3="-1.164301"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.181843"
                                 y3="-0.57519"
                                 z3="-2.844223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4825,.0377,-.1496;-2.5275,.0412,.077;-.0443,-2.1068,-.6649;-.0666,1.8033,-1.399;.0732,.1827,2.1825;-.0086,.2765,-.0999;4.2044,.0263,-.2233;-4.2482,.0346,.1662;1.9547,-1.6095,-.8004;-2.0671,1.5233,-.9642;2.0466,.0546,1.6549;-1.924,.0645,1.8394;-.1491,-1.5114,-2.5303;-.1665,1.3937,-3.0964;-.0566,-3.8137,-.8953;-.0738,3.5229,-1.144;.0334,-1.8993,1.1489;.1058,1.9022,2.421;.1607,-.5239,3.7628;-2.0578,-1.608,-.6039;1.9478,1.5229,-1.1643;-.1818,-.5752,-2.8442;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37823823</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202114</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">0.00062491</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">0.00202114</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062491</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01004076</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">0.00267807</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="2.480528"
                                 y3="0.039773"
                                 z3="-0.148301"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.524676"
                                 y3="0.042323"
                                 z3="0.076507"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.044314"
                                 y3="-2.105763"
                                 z3="-0.664814"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.066817"
                                 y3="1.804335"
                                 z3="-1.40123"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.074793"
                                 y3="0.180886"
                                 z3="2.184634"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.008526"
                                 y3="0.278484"
                                 z3="-0.09876"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.202552"
                                 y3="0.029474"
                                 z3="-0.223096"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.245306"
                                 y3="0.036145"
                                 z3="0.168116"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953893"
                                 y3="-1.606579"
                                 z3="-0.802911"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.064153"
                                 y3="1.52307"
                                 z3="-0.966888"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.048085"
                                 y3="0.054007"
                                 z3="1.656997"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.921607"
                                 y3="0.064913"
                                 z3="1.838241"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.149442"
                                 y3="-1.511843"
                                 z3="-2.529711"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.168892"
                                 y3="1.386903"
                                 z3="-3.096652"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.058018"
                                 y3="-3.813072"
                                 z3="-0.893205"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.072077"
                                 y3="3.525311"
                                 z3="-1.154036"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033021"
                                 y3="-1.898044"
                                 z3="1.148785"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.104415"
                                 y3="1.899387"
                                 z3="2.43008"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.157622"
                                 y3="-0.532118"
                                 z3="3.762037"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.056342"
                                 y3="-1.607254"
                                 z3="-0.605891"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.946584"
                                 y3="1.523546"
                                 z3="-1.164652"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.184096"
                                 y3="-0.575101"
                                 z3="-2.842244"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4805,.0398,-.1483;-2.5247,.0423,.0765;-.0443,-2.1058,-.6648;-.0668,1.8043,-1.4012;.0748,.1809,2.1846;-.0085,.2785,-.0988;4.2026,.0295,-.2231;-4.2453,.0361,.1681;1.9539,-1.6066,-.8029;-2.0642,1.5231,-.9669;2.0481,.054,1.657;-1.9216,.0649,1.8382;-.1494,-1.5118,-2.5297;-.1689,1.3869,-3.0967;-.058,-3.8131,-.8932;-.0721,3.5253,-1.154;.033,-1.898,1.1488;.1044,1.8994,2.4301;.1576,-.5321,3.762;-2.0563,-1.6073,-.6059;1.9466,1.5235,-1.1647;-.1841,-.5751,-2.8422;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37825496</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145556</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">0.00050449</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">0.00145556</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050449</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00720518</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">0.00169459</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="2.479591"
                                 y3="0.040651"
                                 z3="-0.147647"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.522377"
                                 y3="0.043394"
                                 z3="0.076527"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.044574"
                                 y3="-2.105174"
                                 z3="-0.664862"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.06774"
                                 y3="1.804987"
                                 z3="-1.402674"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.075823"
                                 y3="0.179295"
                                 z3="2.186594"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.010297"
                                 y3="0.279193"
                                 z3="-0.097535"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.201506"
                                 y3="0.031489"
                                 z3="-0.22339"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.24307"
                                 y3="0.038655"
                                 z3="0.167932"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953504"
                                 y3="-1.605459"
                                 z3="-0.803762"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.062828"
                                 y3="1.523815"
                                 z3="-0.967898"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.048551"
                                 y3="0.053299"
                                 z3="1.658225"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.920419"
                                 y3="0.064459"
                                 z3="1.838466"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.148605"
                                 y3="-1.512593"
                                 z3="-2.529532"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.171898"
                                 y3="1.383685"
                                 z3="-3.097004"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.05852"
                                 y3="-3.812606"
                                 z3="-0.892933"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.071352"
                                 y3="3.526816"
                                 z3="-1.161241"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033296"
                                 y3="-1.898077"
                                 z3="1.149005"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10408"
                                 y3="1.897514"
                                 z3="2.435711"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.156551"
                                 y3="-0.535938"
                                 z3="3.763063"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.055139"
                                 y3="-1.606324"
                                 z3="-0.607711"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.944625"
                                 y3="1.523311"
                                 z3="-1.164606"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.183482"
                                 y3="-0.575609"
                                 z3="-2.841721"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4796,.0407,-.1476;-2.5224,.0434,.0765;-.0446,-2.1052,-.6649;-.0677,1.805,-1.4027;.0758,.1793,2.1866;-.0103,.2792,-.0975;4.2015,.0315,-.2234;-4.2431,.0387,.1679;1.9535,-1.6055,-.8038;-2.0628,1.5238,-.9679;2.0486,.0533,1.6582;-1.9204,.0645,1.8385;-.1486,-1.5126,-2.5295;-.1719,1.3837,-3.097;-.0585,-3.8126,-.8929;-.0714,3.5268,-1.1612;.0333,-1.8981,1.149;.1041,1.8975,2.4357;.1566,-.5359,3.7631;-2.0551,-1.6063,-.6077;1.9446,1.5233,-1.1646;-.1835,-.5756,-2.8417;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37826098</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142214</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">0.00047867</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">0.00142214</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047867</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01095927</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">0.00252077</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="2.478501"
                                 y3="0.041365"
                                 z3="-0.146521"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.519626"
                                 y3="0.044945"
                                 z3="0.077583"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.045625"
                                 y3="-2.104371"
                                 z3="-0.664983"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.069577"
                                 y3="1.804222"
                                 z3="-1.405724"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.07758"
                                 y3="0.177809"
                                 z3="2.189987"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.013386"
                                 y3="0.279959"
                                 z3="-0.095457"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.200121"
                                 y3="0.033923"
                                 z3="-0.223609"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.240406"
                                 y3="0.0425"
                                 z3="0.167882"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953105"
                                 y3="-1.604821"
                                 z3="-0.802737"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.062768"
                                 y3="1.524118"
                                 z3="-0.970169"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.048351"
                                 y3="0.052847"
                                 z3="1.660201"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.919052"
                                 y3="0.06335"
                                 z3="1.840497"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.146683"
                                 y3="-1.511892"
                                 z3="-2.529823"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.173767"
                                 y3="1.378638"
                                 z3="-3.098984"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059714"
                                 y3="-3.81151"
                                 z3="-0.895513"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.072538"
                                 y3="3.527083"
                                 z3="-1.1722"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033384"
                                 y3="-1.899691"
                                 z3="1.149075"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.104883"
                                 y3="1.895288"
                                 z3="2.4443"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.158013"
                                 y3="-0.539739"
                                 z3="3.765445"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.054393"
                                 y3="-1.603538"
                                 z3="-0.610682"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.941298"
                                 y3="1.522975"
                                 z3="-1.163884"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.180475"
                                 y3="-0.574676"
                                 z3="-2.841679"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4785,.0414,-.1465;-2.5196,.0449,.0776;-.0456,-2.1044,-.665;-.0696,1.8042,-1.4057;.0776,.1778,2.19;-.0134,.28,-.0955;4.2001,.0339,-.2236;-4.2404,.0425,.1679;1.9531,-1.6048,-.8027;-2.0628,1.5241,-.9702;2.0484,.0528,1.6602;-1.9191,.0634,1.8405;-.1467,-1.5119,-2.5298;-.1738,1.3786,-3.099;-.0597,-3.8115,-.8955;-.0725,3.5271,-1.1722;.0334,-1.8997,1.1491;.1049,1.8953,2.4443;.158,-.5397,3.7654;-2.0544,-1.6035,-.6107;1.9413,1.523,-1.1639;-.1805,-.5747,-2.8417;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37828189</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147296</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">0.00040202</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">0.00147296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040202</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00681168</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">0.00185055</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="2.477627"
                                 y3="0.04126"
                                 z3="-0.146429"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.517304"
                                 y3="0.046429"
                                 z3="0.078515"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.046732"
                                 y3="-2.103984"
                                 z3="-0.664584"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.071534"
                                 y3="1.804218"
                                 z3="-1.407959"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.078248"
                                 y3="0.177041"
                                 z3="2.192712"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.016549"
                                 y3="0.28019"
                                 z3="-0.094213"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.198983"
                                 y3="0.035267"
                                 z3="-0.223948"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.238272"
                                 y3="0.045431"
                                 z3="0.166941"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953265"
                                 y3="-1.605603"
                                 z3="-0.800488"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.063531"
                                 y3="1.525614"
                                 z3="-0.971482"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.046754"
                                 y3="0.053192"
                                 z3="1.660476"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918447"
                                 y3="0.062191"
                                 z3="1.842695"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144927"
                                 y3="-1.511854"
                                 z3="-2.530251"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.173507"
                                 y3="1.377106"
                                 z3="-3.100981"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059302"
                                 y3="-3.810918"
                                 z3="-0.896976"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.073467"
                                 y3="3.527548"
                                 z3="-1.179012"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033415"
                                 y3="-1.901026"
                                 z3="1.149562"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.105211"
                                 y3="1.89391"
                                 z3="2.450583"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.161071"
                                 y3="-0.542937"
                                 z3="3.766955"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.054175"
                                 y3="-1.601641"
                                 z3="-0.611848"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.938308"
                                 y3="1.522433"
                                 z3="-1.163743"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.177908"
                                 y3="-0.575085"
                                 z3="-2.843519"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4776,.0413,-.1464;-2.5173,.0464,.0785;-.0467,-2.104,-.6646;-.0715,1.8042,-1.408;.0782,.177,2.1927;-.0165,.2802,-.0942;4.199,.0353,-.2239;-4.2383,.0454,.1669;1.9533,-1.6056,-.8005;-2.0635,1.5256,-.9715;2.0468,.0532,1.6605;-1.9184,.0622,1.8427;-.1449,-1.5119,-2.5303;-.1735,1.3771,-3.101;-.0593,-3.8109,-.897;-.0735,3.5275,-1.179;.0334,-1.901,1.1496;.1052,1.8939,2.4506;.1611,-.5429,3.767;-2.0542,-1.6016,-.6118;1.9383,1.5224,-1.1637;-.1779,-.5751,-2.8435;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37828996</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132021</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">0.00031782</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">0.00132021</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031782</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331916</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">0.00102578</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="2.477281"
                                 y3="0.041083"
                                 z3="-0.146992"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.515736"
                                 y3="0.047077"
                                 z3="0.079312"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.047941"
                                 y3="-2.104273"
                                 z3="-0.664058"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.072834"
                                 y3="1.804204"
                                 z3="-1.409308"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.078568"
                                 y3="0.177081"
                                 z3="2.19392"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.01857"
                                 y3="0.280138"
                                 z3="-0.0941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.198617"
                                 y3="0.035617"
                                 z3="-0.224552"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.236747"
                                 y3="0.04651"
                                 z3="0.166353"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.953072"
                                 y3="-1.605888"
                                 z3="-0.799261"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.06428"
                                 y3="1.526713"
                                 z3="-0.972138"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.045688"
                                 y3="0.054066"
                                 z3="1.659839"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918379"
                                 y3="0.061252"
                                 z3="1.844085"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144067"
                                 y3="-1.511713"
                                 z3="-2.530524"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.171587"
                                 y3="1.376727"
                                 z3="-3.102438"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059564"
                                 y3="-3.81106"
                                 z3="-0.897527"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.074105"
                                 y3="3.527659"
                                 z3="-1.181661"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033301"
                                 y3="-1.901915"
                                 z3="1.149762"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.105059"
                                 y3="1.893488"
                                 z3="2.453902"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.16285"
                                 y3="-0.54455"
                                 z3="3.767286"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.05455"
                                 y3="-1.601161"
                                 z3="-0.611587"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.93678"
                                 y3="1.522746"
                                 z3="-1.163291"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.175631"
                                 y3="-0.575016"
                                 z3="-2.844014"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4773,.0411,-.147;-2.5157,.0471,.0793;-.0479,-2.1043,-.6641;-.0728,1.8042,-1.4093;.0786,.1771,2.1939;-.0186,.2801,-.0941;4.1986,.0356,-.2246;-4.2367,.0465,.1664;1.9531,-1.6059,-.7993;-2.0643,1.5267,-.9721;2.0457,.0541,1.6598;-1.9184,.0613,1.8441;-.1441,-1.5117,-2.5305;-.1716,1.3767,-3.1024;-.0596,-3.8111,-.8975;-.0741,3.5277,-1.1817;.0333,-1.9019,1.1498;.1051,1.8935,2.4539;.1628,-.5445,3.7673;-2.0545,-1.6012,-.6116;1.9368,1.5227,-1.1633;-.1756,-.575,-2.844;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37829581</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111715</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">0.00023264</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">0.00111715</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023264</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00258994</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">0.00067678</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="2.477202"
                                 y3="0.041001"
                                 z3="-0.147642"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.514659"
                                 y3="0.047293"
                                 z3="0.079708"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.048784"
                                 y3="-2.104372"
                                 z3="-0.663679"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.073426"
                                 y3="1.804071"
                                 z3="-1.409843"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.078593"
                                 y3="0.177818"
                                 z3="2.194414"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.019542"
                                 y3="0.280112"
                                 z3="-0.09421"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.198539"
                                 y3="0.0354"
                                 z3="-0.224956"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.235671"
                                 y3="0.046368"
                                 z3="0.166347"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.952855"
                                 y3="-1.605831"
                                 z3="-0.798879"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.064619"
                                 y3="1.52704"
                                 z3="-0.972928"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.044902"
                                 y3="0.055158"
                                 z3="1.659018"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918533"
                                 y3="0.061486"
                                 z3="1.844769"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.143922"
                                 y3="-1.511692"
                                 z3="-2.530805"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.169329"
                                 y3="1.376523"
                                 z3="-3.103159"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059545"
                                 y3="-3.811155"
                                 z3="-0.897357"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.074393"
                                 y3="3.527485"
                                 z3="-1.18176"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.032864"
                                 y3="-1.902116"
                                 z3="1.149778"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.104609"
                                 y3="1.893807"
                                 z3="2.456492"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.163793"
                                 y3="-0.546052"
                                 z3="3.766632"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.055101"
                                 y3="-1.601473"
                                 z3="-0.610845"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.936471"
                                 y3="1.523219"
                                 z3="-1.162977"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.175079"
                                 y3="-0.575307"
                                 z3="-2.845111"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HMo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4772,.041,-.1476;-2.5147,.0473,.0797;-.0488,-2.1044,-.6637;-.0734,1.8041,-1.4098;.0786,.1778,2.1944;-.0195,.2801,-.0942;4.1985,.0354,-.225;-4.2357,.0464,.1663;1.9529,-1.6058,-.7989;-2.0646,1.527,-.9729;2.0449,.0552,1.659;-1.9185,.0615,1.8448;-.1439,-1.5117,-2.5308;-.1693,1.3765,-3.1032;-.0595,-3.8112,-.8974;-.0744,3.5275,-1.1818;.0329,-1.9021,1.1498;.1046,1.8938,2.4565;.1638,-.5461,3.7666;-2.0551,-1.6015,-.6108;1.9365,1.5232,-1.163;-.1751,-.5753,-2.8451;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.37829823</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061914</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">0.00018885</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">0.00061914</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018885</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180978</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">0.00059220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="22">97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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">10855.0651 12841.7036 13550.9972</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">45.710</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.889</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">91.125</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">172.724</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">51.964</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">53.741</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">81.246</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">87.207</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.638373</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="60">-25.369 -11.334 40.689 47.855 62.976 82.817 88.982 109.807 113.553 120.167 122.252 131.677 146.190 156.418 159.597 167.775 170.713 175.834 181.203 185.997 193.519 199.734 202.570 206.257 224.055 239.891 249.540 253.521 275.185 316.163 321.588 330.896 351.422 358.449 379.963 413.418 423.793 432.214 446.802 464.221 510.935 547.362 594.014 645.709 655.689 679.209 705.846 723.528 743.951 767.506 784.431 825.764 879.802 882.687 884.320 896.054 898.250 915.670 921.982 3418.334</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.005 -0.022 -0.010 0.027 0.016 0.012 0.052 0.052 0.024 -0.039 -0.053 -0.112 -0.032 0.009 0.071 0.001 0.013 0.002 0.001 0.073 0.112 0.031 0.003 0.012 0.108 -0.117 0.131 -0.001 0.035 0.013 -0.082 0.181 -0.020 -0.004 -0.015 0.026 0.109 0.117 0.032 -0.275 0.297 -0.210 -0.052 0.066 -0.048 0.260 -0.108 0.184 -0.032 -0.023 0.015 -0.132 -0.036 0.358 0.040 -0.223 -0.041 0.028 0.052 -0.044 -0.019 -0.330 -0.425 -0.044 0.069 -0.073 0.353 -0.008 -0.014 -0.305 -0.005 0.026 0.010 0.136 -0.018 -0.043 -0.150 0.118 -0.014 0.022 -0.116 -0.032 -0.037 -0.001 0.404 -0.079 0.037 -0.344 -0.119 0.063 0.064 0.040 0.069 -0.124 -0.017 0.071 0.042 0.135 -0.086 -0.081 -0.009 -0.057 0.022 0.126 0.003 0.005 -0.124 0.104 -0.098 0.145 -0.056 0.187 -0.163 0.200 -0.015 0.061 -0.000 -0.125 0.041 -0.213 0.024 0.109 -0.076 -0.059 0.079 0.001 0.120 -0.162 -0.027 0.042 0.128 -0.017 0.014 -0.016 0.002 0.116 0.042 0.019 0.005 -0.010 -0.040 -0.098 0.018 0.036 -0.031 -0.048 0.011 -0.093 -0.011 -0.027 0.018 0.016 0.023 0.132 -0.009 -0.014 0.018 -0.050 0.076 -0.034 0.332 0.308 -0.048 0.039 -0.008 -0.035 -0.291 0.064 0.208 -0.112 -0.085 -0.162 -0.189 0.099 -0.064 -0.020 0.042 0.243 0.046 -0.177 -0.052 0.050 -0.017 -0.265 0.012 -0.327 0.080 0.249 0.144 0.062 0.122 -0.234 -0.049 -0.093 -0.031 0.175 -0.088 -0.024 -0.094 -0.043 0.001 -0.036 -0.065 0.017 0.033 0.067 0.020 0.091 0.019 -0.018 0.014 -0.036 -0.005 0.124 -0.099 -0.110 -0.107 0.028 0.048 -0.042 -0.005 0.013 0.083 -0.096 -0.017 0.102 -0.133 0.022 0.002 -0.139 0.030 0.018 -0.108 -0.008 -0.038 0.108 0.035 -0.080 0.371 -0.113 -0.040 0.074 -0.019 -0.056 -0.032 0.346 0.017 0.022 0.050 -0.026 0.046 -0.515 -0.016 0.421 0.207 -0.011 -0.065 0.050 0.027 -0.041 -0.114 -0.116 0.086 -0.001 -0.156 0.044 0.009 -0.202 0.011 0.053 0.083 0.003 -0.033 0.197 -0.022 -0.002 0.038 -0.016 -0.014 0.320 0.023 0.045 -0.179 0.105 0.017 -0.239 0.004 -0.045 0.086 -0.051 0.024 0.185 0.064 0.386 0.070 0.030 0.069 0.000 -0.036 -0.031 0.084 -0.017 -0.024 -0.270 -0.342 0.114 0.038 0.002 -0.028 0.016 0.022 -0.329 -0.032 -0.001 -0.027 -0.039 -0.030 0.095 0.054 -0.121 -0.062 0.063 0.156 -0.091 0.094 0.076 -0.188 -0.136 0.002 0.026 0.024 0.100 0.079 0.007 0.065 0.034 -0.002 0.207 0.001 -0.049 -0.124 -0.190 0.024 -0.269 0.107 -0.038 0.008 -0.040 0.027 0.194 0.096 0.010 0.126 0.103 -0.002 0.138 -0.027 -0.025 -0.067 -0.197 0.040 -0.224 0.076 0.026 -0.028 0.027 -0.093 0.145 0.023 0.105 -0.225 -0.172 -0.167 0.220 -0.011 0.012 -0.101 -0.410 0.045 0.088 0.056 0.175 -0.228 -0.131 -0.054 -0.038 0.217 -0.051 0.027 0.116 -0.034 0.080 0.092 0.007 0.119 -0.092 -0.010 -0.058 -0.011 -0.014 0.049 0.010 0.186 -0.022 -0.025 -0.098 0.003 0.029 -0.082 0.023 -0.004 -0.048 -0.008 -0.001 -0.010 0.067 0.088 -0.021 -0.066 -0.049 0.113 -0.087 -0.149 -0.072 0.150 0.088 -0.080 -0.344 -0.043 -0.061 0.332 0.045 -0.143 -0.004 0.002 -0.137 -0.040 0.041 0.192 -0.027 -0.032 0.164 0.007 -0.016 -0.004 -0.005 -0.017 0.473 0.022 -0.064 -0.266 0.057 0.021 0.091 0.075 0.097 -0.055 -0.093 -0.006 -0.387 0.001 0.040 0.017 -0.040 0.022 0.076 -0.067 0.066 -0.004 0.035 -0.044 0.047 -0.019 -0.016 -0.096 0.083 -0.015 -0.020 -0.022 0.071 0.024 -0.070 0.111 0.085 0.091 -0.019 -0.014 0.055 -0.177 0.122 -0.050 0.081 -0.076 0.064 -0.014 -0.074 -0.108 0.121 -0.357 0.278 0.095 -0.032 -0.132 0.016 0.141 0.072 -0.328 0.081 0.002 -0.206 0.066 -0.097 -0.041 -0.197 0.077 0.003 0.083 0.051 -0.039 -0.072 -0.145 0.201 0.020 -0.036 0.030 -0.416 0.287 0.108 0.122 0.030 -0.056 0.027 0.068 -0.037 -0.023 -0.019 0.087 0.122 0.057 -0.011 -0.154 -0.135 -0.009 -0.077 0.023 -0.055 0.146 -0.074 -0.002 0.024 0.119 -0.197 -0.034 0.069 -0.005 -0.012 0.092 0.092 -0.053 0.031 -0.147 -0.099 -0.018 0.049 -0.116 -0.105 0.060 -0.444 0.045 0.017 0.223 -0.049 0.253 -0.409 0.064 0.041 0.053 0.053 0.087 0.040 -0.124 -0.064 0.153 -0.090 -0.002 0.028 -0.053 0.155 0.025 0.021 -0.132 -0.329 -0.108 0.079 -0.045 0.083 -0.040 -0.060 0.053 -0.002 0.020 -0.061 0.023 -0.022 -0.011 0.003 0.008 -0.074 0.008 0.039 -0.000 -0.052 -0.050 -0.008 -0.047 -0.070 0.127 -0.004 -0.114 0.121 -0.132 0.033 0.057 -0.034 -0.028 0.089 -0.019 -0.020 -0.076 -0.031 -0.271 -0.184 -0.024 0.274 0.099 -0.040 0.396 -0.095 0.164 0.510 -0.037 0.124 0.050 0.027 0.020 -0.232 -0.062 -0.034 0.041 -0.018 0.031 -0.021 -0.002 0.158 0.087 0.043 -0.032 -0.269 -0.192 -0.029 -0.017 -0.044 -0.057 -0.015 -0.027 -0.031 0.078 0.019 0.159 -0.064 0.115 0.027 -0.000 -0.070 -0.101 0.016 -0.057 0.027 -0.029 0.138 -0.247 -0.030 0.017 -0.299 0.109 -0.191 0.146 0.093 0.051 0.041 0.060 0.039 -0.042 -0.082 -0.029 -0.029 -0.010 0.253 0.272 0.191 0.026 0.040 -0.312 0.045 0.032 0.164 0.143 -0.175 0.052 -0.118 0.161 -0.084 -0.075 -0.046 0.038 -0.145 -0.135 0.008 -0.074 0.185 -0.083 0.005 0.068 0.097 0.257 0.273 -0.041 -0.032 -0.068 -0.018 0.033 0.023 0.142 0.015 -0.044 0.018 -0.021 0.019 -0.136 0.018 0.067 -0.013 0.022 -0.026 -0.038 -0.007 0.173 -0.023 -0.075 -0.005 0.065 -0.098 -0.152 -0.042 -0.085 -0.152 -0.142 0.045 -0.149 -0.016 -0.034 0.099 -0.081 -0.135 -0.099 0.293 -0.038 0.017 -0.391 0.001 0.140 -0.094 -0.023 0.065 -0.011 0.096 -0.041 -0.009 0.019 0.065 0.618 0.016 0.027 0.052 0.140 -0.034 0.050 0.089 0.096 -0.045 -0.134 -0.100 -0.004 -0.042 0.072 -0.052 0.062 0.052 0.028 -0.054 0.005 -0.058 0.010 -0.054 -0.022 -0.009 -0.084 -0.047 -0.062 0.002 -0.004 0.065 0.036 -0.056 0.363 0.204 0.045 -0.144 0.269 -0.014 -0.035 -0.084 0.052 -0.051 0.041 -0.020 -0.011 0.057 0.218 0.070 0.040 0.083 0.116 -0.092 0.437 -0.044 -0.210 -0.152 0.010 -0.058 -0.178 -0.149 0.014 0.050 -0.009 -0.114 0.408 -0.025 -0.110 -0.066 0.112 -0.082 -0.102 -0.005 0.140 0.095 0.062 0.038 -0.044 0.015 -0.009 -0.003 -0.024 -0.088 -0.052 0.064 0.023 -0.020 -0.026 0.047 0.025 -0.005 0.103 -0.007 0.061 0.054 -0.060 -0.276 -0.218 -0.011 -0.276 -0.361 -0.115 0.018 0.126 -0.071 -0.006 -0.079 0.014 -0.041 0.005 0.020 0.110 -0.050 0.014 0.210 0.100 -0.031 -0.130 0.072 0.296 0.078 -0.127 0.118 -0.023 0.009 -0.185 0.039 0.046 0.191 0.004 0.017 0.402 0.118 0.142 -0.011 -0.009 -0.118 0.010 -0.036 -0.091 -0.093 0.223 0.125 0.023 0.100 0.123 0.024 -0.055 0.024 -0.087 -0.062 -0.014 -0.007 -0.008 -0.033 0.026 0.019 -0.107 0.024 -0.039 0.006 0.036 0.261 0.255 0.016 -0.119 -0.279 -0.119 0.157 0.048 0.077 0.030 0.152 0.091 -0.104 0.105 -0.052 0.085 0.045 -0.187 -0.139 -0.064 -0.160 0.155 -0.073 -0.271 -0.065 0.033 0.253 -0.034 0.060 -0.129 -0.056 -0.021 0.276 0.010 -0.096 0.348 -0.056 -0.160 -0.036 -0.054 -0.001 -0.023 0.018 0.030 -0.221 -0.156 -0.088 0.007 -0.073 0.075 -0.056 -0.026 0.023 0.032 0.059 0.001 -0.054 0.152 -0.094 0.064 -0.009 -0.047 0.005 0.101 -0.034 0.017 -0.562 0.290 -0.064 -0.404 0.139 -0.029 -0.006 -0.039 -0.032 0.044 0.022 0.057 -0.052 0.081 0.011 -0.088 -0.025 -0.080 -0.053 -0.052 -0.030 0.195 -0.106 0.102 0.028 0.221 -0.011 0.183 -0.275 0.049 0.133 -0.012 -0.087 -0.012 0.017 0.065 -0.089 -0.081 0.046 0.000 0.045 0.026 -0.046 0.064 -0.125 -0.065 -0.068 -0.037 -0.056 -0.029 -0.043 0.070 -0.135 -0.060 -0.043 0.019 -0.045 0.007 0.055 0.136 -0.005 0.027 -0.067 -0.010 -0.038 -0.018 0.202 0.612 -0.047 0.074 -0.041 0.108 -0.031 -0.139 -0.134 0.121 -0.084 -0.043 0.064 -0.022 0.143 -0.039 -0.191 0.011 0.106 0.101 -0.107 -0.136 0.097 0.032 -0.027 -0.109 -0.075 0.022 0.008 0.348 -0.065 0.003 -0.023 0.004 -0.007 0.178 0.047 0.052 0.003 -0.100 0.190 -0.022 -0.063 -0.054 0.190 0.133 0.146 -0.015 -0.029 0.114 -0.030 0.125 0.064 0.055 -0.036 -0.031 -0.043 -0.066 -0.041 0.043 0.019 0.005 -0.060 -0.005 0.064 -0.041 -0.185 -0.294 -0.070 0.017 -0.501 -0.010 0.096 -0.171 -0.035 0.042 -0.032 0.144 0.104 0.158 -0.044 -0.086 0.083 0.053 -0.092 -0.088 -0.086 0.092 -0.090 -0.087 -0.019 -0.173 -0.183 -0.089 0.098 0.385 -0.097 -0.026 -0.108 0.012 0.005 -0.002 0.060 0.024 0.150 0.125 0.158 -0.075 -0.041 0.114 0.183 -0.104 -0.122 -0.014 0.048 -0.023 -0.004 0.092 0.057 -0.073 -0.081 0.015 0.088 0.015 -0.021 -0.095 -0.035 -0.025 -0.060 0.038 0.007 -0.013 0.042 0.009 0.004 -0.528 0.224 -0.043 0.047 0.082 -0.090 0.035 -0.052 -0.053 0.079 -0.063 -0.058 0.042 0.089 0.233 0.072 0.057 0.162 0.040 -0.029 -0.019 -0.047 -0.280 0.112 0.013 -0.051 0.174 -0.143 0.025 0.111 -0.027 -0.113 -0.028 0.038 0.007 0.116 0.031 0.192 0.019 0.016 -0.126 0.469 0.088 0.084 -0.002 0.128 0.037 0.018 0.031 -0.075 0.131 -0.107 -0.004 -0.032 -0.005 0.025 0.018 -0.036 -0.010 0.070 0.042 -0.001 -0.007 -0.376 0.027 0.035 0.116 0.238 -0.110 0.028 0.214 -0.042 0.015 -0.125 0.071 0.126 0.045 0.090 0.051 -0.098 -0.243 0.078 0.102 -0.172 -0.059 0.042 -0.311 -0.075 -0.228 -0.052 -0.007 0.047 -0.146 -0.120 0.021 -0.044 -0.024 -0.094 -0.036 0.055 0.038 0.024 0.036 0.035 0.085 0.035 -0.107 -0.464 0.100 0.181 0.022 0.063 -0.123 0.015 -0.004 0.172 -0.018 -0.039 -0.028 -0.057 0.026 0.005 0.074 -0.037 0.010 0.101 0.047 0.023 0.057 -0.146 0.438 -0.015 0.082 -0.485 -0.015 -0.053 0.167 0.099 -0.155 -0.036 -0.092 -0.012 -0.102 -0.120 0.157 0.162 0.068 -0.021 -0.019 0.255 -0.020 0.006 0.037 -0.033 -0.107 -0.195 0.041 -0.041 -0.213 -0.014 -0.008 -0.098 -0.027 -0.043 -0.214 0.037 0.063 0.028 0.079 -0.010 0.094 -0.016 -0.228 0.107 -0.005 0.019 0.083 -0.063 0.030 -0.034 0.050 -0.006 -0.001 -0.076 -0.035 0.024 0.077 -0.024 0.050 -0.005 0.083 0.037 0.078 0.029 0.095 0.406 -0.162 -0.047 -0.240 -0.020 0.054 -0.093 0.038 -0.031 -0.040 -0.151 0.049 -0.097 0.064 0.027 0.009 -0.020 -0.310 -0.042 -0.005 -0.018 0.045 -0.017 0.007 -0.078 -0.072 -0.099 0.105 -0.123 -0.238 -0.024 -0.030 -0.254 -0.002 0.063 0.005 0.116 0.148 0.006 0.084 -0.022 0.011 -0.121 -0.026 -0.546 -0.025 0.071 -0.057 -0.043 0.105 0.049 -0.003 0.031 -0.003 0.050 -0.124 -0.001 0.044 0.094 -0.011 -0.065 -0.079 -0.025 0.093 0.075 -0.084 0.097 -0.089 0.064 0.051 0.052 0.018 -0.061 0.101 -0.029 -0.208 -0.273 0.132 0.301 0.115 -0.092 0.292 0.048 -0.001 -0.037 -0.096 0.008 -0.214 0.166 0.044 0.016 0.200 0.010 0.063 0.036 0.074 0.266 -0.111 -0.012 -0.040 -0.195 0.058 -0.082 -0.089 0.025 -0.107 0.212 -0.049 -0.324 -0.307 0.062 -0.006 -0.053 -0.063 -0.029 -0.020 0.095 0.107 0.011 0.008 0.071 0.030 0.012 -0.132 0.009 0.057 -0.017 -0.110 0.024 -0.105 -0.069 -0.079 0.064 0.100 0.119 -0.347 0.014 0.025 -0.089 0.051 -0.010 0.138 0.056 0.007 0.047 -0.011 0.009 0.199 -0.019 -0.180 0.105 0.067 -0.035 -0.074 -0.005 0.127 0.063 0.074 -0.167 -0.174 0.226 -0.206 0.049 0.043 -0.303 -0.011 -0.067 -0.048 -0.158 -0.179 0.082 0.130 -0.031 -0.000 0.156 0.242 -0.427 0.078 0.005 0.019 -0.038 -0.020 -0.022 -0.059 -0.019 -0.009 0.002 -0.063 -0.002 0.016 -0.047 0.004 -0.047 0.080 -0.004 -0.156 -0.193 0.026 -0.027 -0.020 -0.028 0.027 0.005 0.068 -0.148 0.168 0.043 0.123 0.246 0.010 0.399 -0.034 -0.046 0.476 -0.034 0.049 -0.157 -0.129 -0.058 0.092 -0.067 -0.023 0.014 -0.170 0.064 0.024 -0.047 -0.009 0.053 -0.018 -0.028 -0.047 0.064 0.039 0.117 0.150 -0.039 -0.192 0.212 -0.005 0.181 0.297 0.055 -0.155 -0.118 0.009 0.023 -0.019 0.004 -0.006 0.013 -0.000 -0.012 0.013 0.008 0.013 0.011 0.011 0.003 -0.005 0.030 0.039 0.038 0.013 -0.064 -0.039 0.009 0.064 0.050 0.022 0.104 -0.151 -0.012 -0.160 -0.185 -0.085 -0.453 0.004 -0.083 0.345 0.003 0.307 -0.005 -0.005 -0.299 -0.017 0.032 -0.076 -0.004 -0.012 0.192 0.013 -0.018 -0.014 -0.021 0.009 -0.422 0.008 0.009 0.136 -0.006 -0.014 0.062 -0.074 0.122 0.010 0.101 0.075 0.287 -0.002 0.007 0.005 -0.012 -0.029 -0.016 0.014 0.053 -0.005 -0.084 -0.097 0.017 0.000 -0.038 -0.000 0.003 0.015 -0.042 0.096 -0.015 0.008 0.006 0.042 -0.032 -0.001 -0.098 0.032 -0.094 0.118 -0.044 -0.129 -0.178 0.023 0.138 -0.041 0.011 -0.176 0.070 0.063 0.379 0.174 -0.253 -0.035 -0.046 0.000 -0.152 0.296 0.209 -0.016 0.058 0.012 0.154 -0.128 0.108 0.002 0.005 -0.088 0.035 0.037 -0.011 0.034 0.004 0.011 0.213 0.275 -0.079 0.413 0.240 -0.016 -0.030 -0.040 0.009 0.013 0.025 0.007 0.070 0.077 0.024 0.027 0.049 0.003 -0.005 -0.018 -0.039 -0.056 0.036 -0.017 0.023 0.088 0.005 -0.030 -0.055 -0.005 -0.068 0.037 -0.024 -0.249 -0.335 0.020 0.197 -0.060 0.040 -0.150 0.035 -0.051 -0.328 -0.154 -0.292 0.016 0.090 0.042 0.122 -0.230 0.209 0.040 -0.090 -0.010 -0.110 0.104 0.103 -0.003 -0.036 -0.097 -0.028 -0.024 -0.003 0.094 -0.118 -0.028 0.097 0.156 -0.324 -0.355 -0.170 -0.007 0.033 -0.017 0.004 0.036 -0.017 0.002 0.049 -0.055 0.001 0.004 -0.013 0.002 0.057 -0.005 -0.004 0.039 -0.065 -0.011 -0.020 -0.048 0.005 -0.026 -0.054 0.050 -0.174 0.452 -0.002 0.063 0.008 -0.064 -0.332 -0.024 0.071 -0.349 -0.026 -0.006 -0.183 -0.154 0.003 -0.147 0.028 0.006 0.058 -0.082 0.005 -0.014 0.151 -0.042 0.121 -0.054 0.006 0.049 0.107 -0.007 -0.034 -0.057 -0.022 -0.183 0.481 -0.001 0.051 0.004 -0.011 -0.193 -0.192 0.012 -0.043 0.027 -0.013 -0.031 0.028 0.009 -0.019 0.075 -0.019 0.126 -0.153 -0.002 -0.028 -0.022 0.015 0.170 -0.107 0.017 0.024 0.023 -0.018 -0.001 0.026 -0.044 0.070 -0.211 0.067 0.000 0.033 0.042 0.065 0.023 -0.045 -0.025 0.019 0.056 -0.082 0.101 0.014 -0.535 -0.018 -0.014 0.024 -0.263 0.045 0.063 0.541 -0.101 0.209 0.058 0.033 -0.043 0.061 -0.003 0.023 -0.003 0.012 0.022 -0.076 -0.010 -0.012 0.051 0.114 -0.004 0.278 -0.007 -0.026 0.007 -0.003 0.034 -0.014 0.048 -0.003 0.001 0.002 -0.023 0.026 0.028 0.005 0.008 -0.030 -0.020 0.017 -0.011 0.028 0.009 -0.006 -0.020 -0.029 -0.064 0.153 -0.380 -0.005 0.047 -0.017 0.009 0.206 0.007 0.041 -0.194 -0.019 0.288 0.020 -0.008 -0.027 0.097 -0.001 -0.025 -0.004 0.006 -0.040 -0.010 -0.094 -0.624 -0.002 0.019 0.097 0.013 -0.053 -0.038 -0.039 -0.008 -0.029 -0.146 0.377 0.039 -0.045 0.007 0.232 0.010 -0.026 0.013 -0.001 0.003 -0.017 -0.018 0.005 -0.001 -0.036 0.019 0.008 0.004 -0.016 0.013 0.062 0.160 -0.030 0.032 -0.045 0.016 0.007 -0.055 -0.028 0.026 -0.049 0.026 -0.017 0.013 -0.075 0.026 0.028 -0.107 -0.001 -0.008 0.090 0.033 -0.002 -0.023 -0.026 0.048 0.008 0.042 -0.030 -0.018 -0.023 -0.165 0.005 0.007 -0.022 0.050 0.244 -0.022 -0.029 0.203 -0.590 -0.019 -0.634 -0.133 -0.015 -0.007 -0.049 0.050 0.017 0.020 -0.018 -0.001 0.121 0.031 0.024 0.034 0.014 0.068 0.005 -0.054 0.014 -0.037 -0.102 0.049 -0.012 -0.064 0.026 0.054 0.444 -0.357 -0.240 0.059 -0.069 -0.052 0.027 -0.129 -0.001 0.192 -0.029 -0.094 0.295 -0.139 -0.064 -0.056 0.049 0.062 0.151 -0.008 -0.079 0.028 0.042 -0.042 -0.056 -0.180 0.050 0.039 -0.024 0.190 -0.008 0.060 0.087 0.021 -0.379 0.007 0.044 0.045 -0.080 0.020 -0.095 -0.008 -0.165 0.074 0.059 0.024 0.027 -0.061 0.244 0.055 -0.033 -0.012 0.053 0.031 -0.023 -0.016 0.049 0.055 0.021 -0.032 0.118 0.056 -0.033 0.083 0.016 0.014 -0.588 -0.300 -0.234 -0.037 -0.072 -0.029 -0.060 -0.005 -0.061 0.064 0.078 0.032 -0.174 0.064 -0.044 -0.187 -0.013 -0.063 0.065 0.059 0.074 -0.017 0.045 -0.029 0.052 -0.174 0.044 -0.025 -0.006 0.166 0.041 0.059 0.081 -0.066 -0.354 0.018 -0.048 0.023 -0.011 -0.020 -0.033 -0.008 -0.156 -0.042 -0.069 -0.189 -0.128 -0.045 -0.240 0.050 0.006 0.003 -0.036 -0.058 -0.012 -0.019 -0.048 0.014 0.044 -0.039 -0.000 0.017 -0.059 0.005 0.016 0.055 -0.013 0.317 0.463 0.013 0.035 0.068 -0.015 0.005 0.057 -0.171 0.008 0.095 0.099 0.035 0.073 0.112 0.058 -0.009 -0.102 0.052 0.010 0.002 0.013 -0.153 0.007 -0.108 -0.055 0.018 0.039 0.197 0.000 -0.025 0.158 -0.013 -0.512 0.041 -0.013 0.032 -0.200 -0.006 -0.085 0.035 0.109 -0.016 0.077 -0.084 0.022 0.085 -0.033 -0.052 -0.345 0.010 0.086 -0.027 -0.002 0.018 -0.036 -0.072 -0.021 0.004 0.027 -0.010 -0.003 -0.002 0.002 0.017 -0.052 -0.006 0.203 -0.002 -0.195 0.037 0.005 0.007 0.046 0.678 -0.161 -0.166 -0.028 0.003 0.008 0.266 -0.004 0.123 -0.222 -0.044 0.078 -0.076 -0.070 0.041 0.063 0.004 -0.011 -0.009 -0.010 -0.032 0.054 -0.031 0.032 -0.132 0.059 -0.025 0.017 -0.001 -0.021 0.005 -0.016 0.017 0.045 -0.048 -0.019 -0.359 0.066 -0.041 -0.216 -0.091 -0.010 0.004 0.012 -0.067 -0.003 0.064 -0.033 0.078 -0.019 -0.005 0.006 -0.010 0.017 -0.017 0.009 0.034 -0.166 -0.170 0.096 0.018 0.016 0.115 -0.017 -0.157 0.023 -0.275 0.055 0.040 0.432 -0.075 0.019 0.351 -0.077 0.031 -0.042 0.014 0.028 0.078 -0.016 0.042 -0.025 0.022 -0.001 0.004 -0.037 -0.051 -0.021 -0.003 -0.002 0.091 0.215 -0.031 -0.067 0.012 0.008 -0.018 -0.019 0.026 -0.487 -0.032 -0.043 -0.287 -0.093 0.022 0.235 0.010 0.093 -0.002 0.021 0.031 -0.013 0.032 -0.059 -0.011 -0.014 -0.001 -0.034 -0.011 0.013 0.112 -0.006 -0.002 -0.154 -0.030 0.077 -0.002 -0.011 -0.103 -0.029 -0.048 0.138 0.073 0.027 0.022 0.521 -0.100 -0.008 -0.536 0.061 -0.110 -0.439 -0.074 0.048 -0.028 -0.003 0.010 -0.061 0.013 -0.008 -0.012 -0.018 -0.020 -0.057 0.006 -0.009 0.030 0.092 -0.015 0.117 -0.003 -0.005 0.043 0.003 0.015 0.160 0.041 -0.003 0.065 -0.091 0.080 -0.199 0.007 0.053 0.010 -0.013 -0.035 -0.012 -0.022 -0.021 -0.031 0.005 -0.009 0.013 0.009 0.008 -0.025 0.020 0.035 0.008 -0.274 -0.180 0.041 -0.004 0.071 -0.041 0.090 0.039 -0.223 0.130 0.068 0.083 -0.132 0.038 0.159 -0.033 0.000 0.049 -0.034 -0.057 -0.037 0.090 -0.043 0.041 -0.016 0.016 -0.006 -0.028 0.004 0.036 0.032 -0.020 -0.069 0.092 0.041 -0.012 0.033 0.025 -0.005 -0.030 0.007 0.659 0.168 0.088 -0.396 -0.094 0.023 -0.130 0.156 0.159 -0.006 -0.025 -0.035 -0.004 -0.007 -0.042 0.012 0.015 -0.002 -0.013 0.011 -0.002 0.031 0.038 0.049 0.031 -0.241 -0.230 -0.025 0.060 0.032 0.031 0.020 0.074 -0.123 -0.001 0.021 -0.175 0.120 -0.119 0.325 -0.048 0.188 -0.610 -0.093 0.290 0.005 0.049 -0.042 -0.023 -0.038 0.032 -0.001 0.004 0.022 -0.022 0.009 0.010 0.026 -0.074 0.048 0.029 0.035 0.015 0.005 -0.056 -0.033 0.035 -0.054 -0.023 0.360 0.102 -0.091 -0.039 0.069 0.033 -0.009 0.008 -0.011 -0.002 -0.018 0.014 -0.040 0.000 0.005 -0.054 -0.002 0.005 -0.057 0.001 0.004 -0.532 0.028 -0.020 -0.069 0.022 0.000 -0.054 -0.003 -0.000 0.150 -0.090 -0.040 0.338 -0.077 0.040 0.278 -0.043 0.121 0.252 0.040 -0.133 0.021 0.008 -0.018 -0.015 -0.003 0.001 0.013 0.006 0.003 -0.015 0.005 -0.003 -0.025 -0.027 0.009 -0.019 -0.000 0.002 0.011 -0.002 -0.009 0.187 0.097 0.037 0.491 0.107 -0.091 -0.241 0.004 -0.000 -0.000 0.002 0.001 -0.000 -0.003 -0.002 0.006 0.000 0.000 0.004 -0.000 0.000 0.002 0.000 -0.000 -0.021 0.001 -0.001 -0.000 -0.000 -0.001 0.001 0.001 0.001 0.006 -0.018 0.003 0.000 -0.005 -0.000 -0.001 -0.001 -0.003 -0.004 0.000 0.005 -0.084 -0.002 0.001 -0.028 0.002 -0.001 0.013 -0.000 -0.000 0.003 -0.001 -0.001 -0.026 -0.002 0.003 -0.001 0.000 0.000 -0.001 -0.000 -0.000 0.012 0.021 -0.002 0.004 0.006 -0.001 0.994 0.019 -0.048 0.005 0.021 0.011 -0.002 0.010 0.007 0.005 -0.056 0.114 0.002 -0.001 -0.006 0.001 -0.006 -0.005 0.004 -0.019 0.033 0.002 -0.005 -0.002 0.001 -0.004 -0.003 0.013 -0.099 -0.041 -0.006 0.003 -0.005 -0.016 0.008 -0.011 0.017 0.010 -0.007 -0.033 0.334 -0.707 0.001 -0.045 0.007 0.000 -0.038 0.001 -0.000 0.002 0.004 0.004 0.106 0.009 -0.001 -0.017 -0.005 -0.000 0.007 0.006 -0.043 -0.065 -0.021 -0.003 -0.012 0.002 -0.022 0.578 0.009 0.005 -0.024 0.025 -0.004 -0.018 0.013 -0.001 0.009 -0.021 -0.007 0.055 -0.055 0.001 -0.005 -0.020 0.016 -0.607 0.629 0.026 0.009 -0.011 -0.031 0.006 -0.004 -0.043 0.027 0.016 -0.103 0.166 -0.105 -0.080 0.002 -0.109 0.081 0.005 -0.069 -0.001 -0.013 0.039 -0.001 -0.043 -0.015 -0.003 -0.062 -0.012 0.002 -0.027 0.059 -0.002 0.181 -0.006 -0.004 0.011 0.011 -0.000 0.003 0.073 0.049 0.024 0.011 0.132 0.214 -0.150 0.009 -0.042 -0.040 -0.021 0.118 -0.096 -0.001 -0.088 0.069 -0.025 0.003 -0.002 0.038 0.005 -0.006 -0.029 0.001 0.001 0.095 -0.081 0.075 -0.015 -0.009 0.005 -0.008 0.006 -0.001 0.005 -0.116 -0.047 0.048 0.399 -0.287 0.003 -0.006 0.212 -0.033 -0.000 -0.221 0.028 -0.006 0.024 -0.065 -0.011 -0.018 0.012 -0.012 -0.004 -0.071 0.027 0.010 0.028 0.018 -0.014 0.035 -0.006 -0.002 0.028 0.001 0.003 0.004 0.146 0.064 0.141 -0.587 0.414 0.072 -0.033 -0.052 -0.001 -0.066 -0.082 0.002 0.100 0.118 0.038 -0.006 -0.006 -0.002 -0.000 -0.000 -0.027 0.002 0.005 -0.021 -0.011 0.011 0.006 0.001 -0.002 -0.002 -0.006 -0.004 0.092 0.323 0.151 -0.006 -0.038 -0.001 -0.097 0.022 0.384 -0.132 -0.034 -0.504 -0.080 0.002 -0.007 0.000 -0.001 -0.002 -0.031 0.021 0.005 0.007 0.001 -0.000 -0.021 -0.005 0.029 0.064 0.004 -0.001 0.051 0.000 -0.006 0.105 -0.516 -0.248 -0.013 0.055 -0.018 0.189 0.024 0.034 0.005 0.055 0.059 -0.002 0.033 0.037 -0.008 -0.008 -0.111 0.000 -0.003 0.005 0.003 0.003 0.009 0.003 0.030 -0.003 -0.004 0.000 -0.002 0.001 -0.004 -0.004 -0.111 -0.323 -0.151 0.010 -0.005 -0.006 0.091 -0.035 -0.281 -0.067 -0.030 -0.163 0.013 0.002 0.006 -0.000 0.010 -0.026 0.006 -0.012 0.005 -0.002 -0.001 -0.003 0.029 0.036 0.713 -0.005 0.098 0.038 -0.008 -0.013 -0.042 0.053 -0.224 -0.111 0.003 -0.034 0.011 0.002 0.122 0.333 -0.031 0.051 -0.023 -0.018 0.104 -0.061 -0.003 0.006 0.008 -0.017 0.031 -0.036 -0.009 -0.004 -0.011 0.053 -0.137 0.120 -0.038 -0.006 0.006 -0.022 -0.002 -0.002 0.063 0.067 0.038 -0.133 -0.322 0.242 0.081 -0.016 -0.142 0.174 0.012 0.339 -0.022 0.005 0.050 0.005 -0.011 0.048 -0.012 -0.009 -0.002 0.003 -0.003 0.006 -0.020 0.010 -0.085 -0.022 0.014 0.007 -0.021 -0.000 0.021 0.128 -0.351 -0.152 0.253 -0.396 0.281 0.081 -0.126 -0.280 -0.022 -0.038 0.046 -0.045 -0.017 0.035 -0.008 -0.004 0.016 -0.014 -0.028 0.031 -0.013 0.006 0.012 0.079 0.075 -0.083 -0.038 -0.001 0.001 -0.059 -0.002 0.003 0.135 0.239 0.094 0.284 0.450 -0.349 0.164 -0.018 -0.399 0.132 0.020 0.235 -0.034 -0.016 -0.011 -0.024 -0.004 -0.060 -0.012 0.045 0.007 -0.024 0.042 0.000 -0.026 -0.034 -0.101 -0.030 -0.031 -0.009 -0.026 0.006 -0.015 0.135 -0.315 -0.151 -0.042 0.032 -0.029 0.117 0.062 0.174 0.002 -0.039 -0.069 -0.019 -0.024 -0.054 -0.002 -0.024 -0.059 -0.002 -0.002 0.007 -0.006 -0.030 -0.045 0.014 0.023 0.032 -0.001 -0.000 -0.000 -0.014 0.002 0.003 0.124 0.243 0.093 0.057 0.080 -0.049 -0.166 0.021 0.385 0.228 0.025 0.399 -0.016 0.009 -0.075 -0.006 0.003 -0.044 -0.005 0.031 0.005 -0.004 -0.013 -0.003 0.010 0.078 0.450 0.004 0.152 0.041 0.003 -0.027 0.047 -0.048 0.073 0.026 -0.013 0.015 0.002 0.034 0.208 0.445 -0.042 -0.051 0.005 0.030 -0.025 -0.001 -0.002 -0.033 -0.021 -0.003 0.009 -0.004 0.000 0.009 0.024 0.014 -0.003 0.014 -0.039 -0.006 0.001 0.025 0.005 -0.001 0.294 0.496 0.188 -0.109 -0.122 0.098 0.173 -0.023 -0.362 -0.162 -0.017 -0.238 -0.019 0.019 -0.090 0.000 0.001 -0.021 -0.008 0.042 0.006 0.002 -0.018 -0.004 -0.004 0.035 0.198 -0.004 -0.043 -0.008 -0.007 0.012 -0.044 -0.170 0.310 0.129 0.117 -0.138 0.098 0.023 0.160 0.272 0.001 0.004 -0.000 -0.000 0.003 -0.001 -0.000 -0.001 -0.001 0.000 0.006 0.001 0.000 0.000 0.000 -0.000 -0.006 0.014 -0.004 0.000 0.000 0.005 -0.000 -0.001 -0.012 -0.022 -0.005 -0.008 -0.010 0.009 -0.001 -0.000 0.001 -0.001 -0.000 -0.003 0.001 -0.049 -0.012 -0.000 0.005 -0.022 0.003 0.068 0.015 -0.001 -0.045 -0.006 -0.001 -0.021 -0.049 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.007 0.001 0.006 -0.006 0.005 0.038 0.282 0.951 -0.043 -0.003 0.003 0.045 -0.006 -0.001 -0.000 -0.019 -0.009 -0.007 -0.084 -0.134 -0.000 -0.003 0.005 0.003 0.029 0.023 0.234 -0.001 -0.011 -0.248 -0.002 0.011 0.007 0.003 0.003 0.019 0.040 -0.022 0.004 0.002 0.004 -0.002 0.002 0.009 -0.001 0.001 -0.001 0.026 0.205 0.727 0.004 0.114 0.020 0.006 0.265 0.060 0.001 0.002 0.017 -0.001 0.004 -0.002 -0.002 0.017 -0.038 -0.007 0.000 0.003 -0.007 0.017 -0.003 0.049 0.098 0.421 -0.103 0.001 0.004 0.112 0.000 -0.005 -0.000 0.001 0.005 0.002 0.076 0.047 0.000 -0.011 0.011 0.001 0.023 -0.044 0.544 -0.003 -0.024 -0.594 -0.001 0.029 0.008 -0.017 -0.008 -0.007 0.012 -0.014 0.010 0.001 0.016 -0.008 0.001 0.020 -0.000 0.010 -0.002 -0.007 -0.061 -0.172 -0.000 -0.000 -0.002 -0.010 -0.417 -0.059 -0.000 -0.003 0.001 0.001 0.026 0.004 -0.004 0.040 -0.091 -0.008 -0.020 -0.008 0.013 -0.001 -0.006 -0.019 -0.076 -0.294 0.135 -0.001 -0.006 0.124 0.000 -0.006 -0.006 0.001 0.000 -0.006 0.000 -0.001 -0.006 0.000 -0.000 0.068 -0.000 -0.003 -0.719 0.004 0.032 -0.661 -0.002 0.033 -0.021 0.004 0.003 -0.028 -0.000 0.002 -0.024 0.000 -0.001 -0.023 -0.000 0.000 -0.005 -0.000 0.000 -0.004 0.002 0.008 -0.002 -0.006 -0.001 -0.003 -0.001 0.000 -0.003 0.000 0.000 -0.003 -0.000 0.000 -0.001 -0.002 0.006 -0.021 -0.002 0.001 -0.030 -0.001 0.002 0.044 0.003 0.006 -0.032 0.007 -0.003 0.037 0.008 -0.008 -0.000 -0.020 -0.016 0.003 -0.067 0.040 -0.002 0.129 -0.058 -0.002 -0.031 0.004 0.158 -0.000 -0.007 -0.170 0.001 0.008 -0.011 -0.028 -0.009 -0.047 -0.036 0.031 -0.012 -0.007 0.041 0.009 -0.008 0.029 0.001 -0.014 0.005 -0.010 -0.062 -0.287 0.004 0.156 0.019 0.011 0.453 0.050 0.004 0.024 0.086 -0.010 -0.602 -0.087 0.020 -0.192 0.387 -0.002 -0.009 -0.004 0.025 0.005 -0.002 -0.001 0.046 0.145 -0.025 0.005 -0.001 0.031 0.006 -0.007 0.001 0.004 0.010 0.004 -0.090 0.042 0.003 -0.091 0.049 0.001 -0.043 0.081 0.115 -0.001 -0.004 -0.130 -0.000 0.006 -0.004 -0.013 -0.003 -0.059 -0.043 0.039 0.000 0.003 0.005 -0.009 0.002 -0.008 0.001 -0.020 -0.003 -0.012 -0.079 -0.367 0.001 0.024 0.001 0.015 0.629 0.074 -0.003 -0.018 -0.086 0.006 0.381 0.054 -0.019 0.178 -0.378 -0.010 0.011 0.004 0.026 0.008 -0.001 -0.001 0.075 0.225 -0.009 0.003 0.014 0.012 0.000 0.012 0.000 -0.054 0.010 0.001 -0.004 0.008 -0.006 -0.044 -0.099 -0.003 0.005 -0.054 0.028 0.000 -0.001 -0.028 -0.001 0.001 -0.009 -0.010 -0.007 -0.007 -0.005 0.002 0.065 -0.006 -0.088 -0.075 -0.006 -0.081 0.002 0.019 0.011 -0.001 -0.012 -0.030 0.009 0.319 0.038 0.000 0.022 0.004 -0.003 -0.024 -0.102 0.010 0.548 0.099 0.028 -0.245 0.563 -0.004 0.014 0.005 0.006 -0.004 0.003 -0.018 -0.114 -0.372 0.017 0.004 -0.002 -0.015 0.002 -0.001 -0.001 -0.111 -0.014 0.001 0.021 0.001 0.003 0.001 0.040 -0.000 -0.055 0.020 -0.050 0.000 0.002 0.049 -0.000 -0.003 -0.034 -0.030 -0.014 0.007 0.004 -0.004 -0.025 0.001 0.028 0.023 0.001 0.019 0.003 0.039 0.030 -0.000 -0.012 -0.009 0.016 0.598 0.074 -0.001 -0.071 -0.009 0.001 0.041 0.011 -0.002 -0.108 -0.023 -0.011 0.097 -0.216 0.014 0.006 -0.003 -0.014 0.008 -0.006 -0.034 -0.211 -0.696 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 0.000 -0.000 0.001 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.002 0.060 -0.020 -0.000 -0.002 -0.003 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 -0.000 0.033 -0.943 0.324</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="60"
                            units="nonsi:cm-1">-25.368693 -11.333783 40.689086 47.854629 62.975972 82.816941 88.981552 109.807237 113.553253 120.167155 122.252232 131.677155 146.190258 156.418297 159.597113 167.774924 170.712880 175.834366 181.203222 185.996574 193.519289 199.733798 202.569580 206.256506 224.054976 239.890828 249.539808 253.520627 275.185470 316.163011 321.588132 330.896262 351.422035 358.449324 379.962908 413.418231 423.792619 432.214308 446.801680 464.220641 510.935409 547.362037 594.014117 645.708874 655.688535 679.209289 705.845804 723.528227 743.951271 767.505687 784.430833 825.764013 879.802056 882.687234 884.319876 896.053644 898.249797 915.670373 921.982415 3418.333742</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="60"
                            units="nonsi2:1e-40.esu2.cm2">208.512468 0.000000 234.998508 470.404441 20.931947 41.746919 22.615151 194.682000 420.989114 1061.141920 106.743633 92.023124 251.214908 721.051159 180.034594 213.807606 224.105009 480.336998 671.218497 913.021849 95.025960 742.005746 206.138895 727.008323 275.049559 125.469554 255.756073 187.465965 318.668657 67.462192 150.358781 128.507850 2517.078210 3894.343554 337.686274 25.509331 578.367768 133.184723 393.224652 474.202797 1698.578644 1713.462910 1812.906646 1548.971216 863.550915 210.442514 114.984201 10828.200469 12149.539928 9013.657124 1774.581664 1938.588195 1600.558106 318.966204 2161.614755 841.177849 1115.448831 352.060918 624.523986 635.843560</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="60"
                            units="nonsi2:km.mole-1">-1.325892 0.000000 2.396741 5.642524 0.330417 0.866606 0.504403 5.358396 11.982530 31.962248 3.270972 3.037285 9.205384 28.270384 7.202099 8.991420 9.589499 21.170342 30.486523 42.566132 4.609402 37.148125 10.466759 37.585913 15.446981 7.544493 15.997196 11.912799 21.980771 5.346254 12.120119 10.658586 221.719438 349.896903 32.161232 2.643424 61.437784 14.428847 44.038610 55.178086 217.535295 235.086371 269.929455 250.702216 141.926538 35.827390 20.343519 1963.766452 2265.595601 1734.046368 348.922291 401.254196 352.967312 70.571539 479.143667 188.929558 251.145182 80.804408 144.327747 544.807163</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">-25.369 -11.334</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">94.504 101.436</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.005 -0.011</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.033 -0.004</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.008 -0.015</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">1.135 0.366</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00997128 0.02917397</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">29.502514 74.922861</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">10855.0651 12841.7036 13550.9972</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">45.710</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.889</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">98.116</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">179.715</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">53.171</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">54.948</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">85.147</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">91.108</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="2.477202"
                        y3="0.041001"
                        z3="-0.147642"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.514659"
                        y3="0.047293"
                        z3="0.079708"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.048784"
                        y3="-2.104372"
                        z3="-0.663679"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.073426"
                        y3="1.804071"
                        z3="-1.409843"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.078593"
                        y3="0.177818"
                        z3="2.194414"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.019542"
                        y3="0.280112"
                        z3="-0.09421"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.198539"
                        y3="0.0354"
                        z3="-0.224956"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.235671"
                        y3="0.046368"
                        z3="0.166347"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.952855"
                        y3="-1.605831"
                        z3="-0.798879"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.064619"
                        y3="1.52704"
                        z3="-0.972928"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.044902"
                        y3="0.055158"
                        z3="1.659018"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.918533"
                        y3="0.061486"
                        z3="1.844769"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.143922"
                        y3="-1.511692"
                        z3="-2.530805"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.169329"
                        y3="1.376523"
                        z3="-3.103159"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.059545"
                        y3="-3.811155"
                        z3="-0.897357"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.074393"
                        y3="3.527485"
                        z3="-1.18176"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.032864"
                        y3="-1.902116"
                        z3="1.149778"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.104609"
                        y3="1.893807"
                        z3="2.456492"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.163793"
                        y3="-0.546052"
                        z3="3.766632"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.055101"
                        y3="-1.601473"
                        z3="-0.610845"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.936471"
                        y3="1.523219"
                        z3="-1.162977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.175079"
                        y3="-0.575307"
                        z3="-2.845111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HMo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHMo5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nMoMoMoMoMoOO1O1OOOOOO1O1O1O1O1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3;s5;s5;s2s3;s1s4;s13;/rC:2.4772,.041,-.1476;-2.5147,.0473,.0797;-.0488,-2.1044,-.6637;-.0734,1.8041,-1.4098;.0786,.1778,2.1944;-.0195,.2801,-.0942;4.1985,.0354,-.225;-4.2357,.0464,.1663;1.9529,-1.6058,-.7989;-2.0646,1.527,-.9729;2.0449,.0552,1.659;-1.9185,.0615,1.8448;-.1439,-1.5117,-2.5308;-.1693,1.3765,-3.1032;-.0595,-3.8112,-.8974;-.0744,3.5275,-1.1818;.0329,-1.9021,1.1498;.1046,1.8938,2.4565;.1638,-.5461,3.7666;-2.0551,-1.6015,-.6108;1.9365,1.5232,-1.163;-.1751,-.5753,-2.8451;/R:/0/N:1,2,3,4,5,7,8,13,15,17,14,16,18,19,9,20,21,11,10,12,6/E:(1,2)(4,5)(6,7)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:6.1,7.1,9.1,10.1,11.1,12.1,13.1,14.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</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">-8.078 -8.051 -8.015 -7.879 -7.872 -7.743 -7.655 -7.554 -7.459 -7.441 -4.686 -4.534 -4.427 -4.346 -4.255 -4.251 -3.977 -3.814 -3.550 -3.466</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">0.00000000017487</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00016707141111</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006687919437</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">2.4266 2.4251 2.3093 2.2473 2.1797 -1.1808 -0.6552 -0.6557 -0.9010 -0.9296 -0.9122 -0.9163 -0.7346 -0.7092 -0.6499 -0.6765 -0.8031 -0.6479 -0.6593 -0.9007 -0.9338 0.2778</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="22">0.0852 0.0852 0.1758 0.1394 0.2052 1.9258 1.9963 1.9963 1.9654 1.9630 1.9648 1.9645 1.8730 1.9949 1.9958 1.9923 1.9641 1.9916 1.9919 1.9654 1.9627 0.5843</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="22">-0.2009 -0.2001 -0.2159 -0.1262 -0.1281 5.2331 4.6336 4.6342 4.9129 4.9452 4.9255 4.9300 4.8380 4.6895 4.6291 4.6609 4.8188 4.6323 4.6436 4.9126 4.9498 0.1379</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="22">3.6892 3.6898 3.7307 3.7394 3.7432 0.0219 0.0252 0.0252 0.0226 0.0214 0.0219 0.0217 0.0236 0.0248 0.0250 0.0234 0.0203 0.0240 0.0238 0.0227 0.0213 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="22">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="22">2.579262 2.578848 2.621068 2.577035 2.602901 -1.273691 -0.746286 -0.746959 -0.967684 -0.989962 -0.969989 -0.972419 -0.615790 -0.755318 -0.745936 -0.791374 -0.940838 -0.774138 -0.762462 -0.967450 -0.991938 0.053122</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="22">2.010928 2.010542 2.017144 1.969466 2.010557 -0.871418 -0.571584 -0.572343 -0.777117 -0.806206 -0.781148 -0.782833 -0.735130 -0.624172 -0.566083 -0.631813 -0.785293 -0.634488 -0.600005 -0.776764 -0.807485 0.305246</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="22">2.037869 2.036872 2.089797 2.012673 2.080731 -0.853538 -0.532024 -0.533182 -0.833755 -0.861723 -0.823025 -0.826896 -0.778696 -0.641956 -0.536602 -0.609902 -0.870887 -0.667111 -0.559317 -0.831598 -0.864481 0.366751</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.06936947 0.56006552 -0.88348685</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.04834847</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.33286121 0.22600456 -0.60215135 -6.59664020 1.65479634 -1.73622101</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-128.1293</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-75.7737</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">148.5219</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-116.3753</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.8059</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-173.5623</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
