<?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">Nov13-2019 16:05:30</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="2.5901"
                        y3="0.0005"
                        z3="-0.1816"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.3806"
                        y3="-0.0003"
                        z3="-0.0118"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.1190"
                        y3="-2.1481"
                        z3="-0.9059"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.1198"
                        y3="2.1483"
                        z3="-0.9055"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.0670"
                        y3="-0.0005"
                        z3="2.0641"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.4121"
                        y3="0.0004"
                        z3="-0.6921"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.3036"
                        y3="0.0008"
                        z3="-0.4425"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.0859"
                        y3="-0.0010"
                        z3="-0.3525"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.8524"
                        y3="-1.5461"
                        z3="-0.8683"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0212"
                        y3="1.8465"
                        z3="-0.4570"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.1870"
                        y3="0.0002"
                        z3="1.5881"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.0182"
                        y3="-0.0010"
                        z3="1.7905"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.2088"
                        y3="-2.2361"
                        z3="-2.6416"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.2102"
                        y3="2.2385"
                        z3="-2.6410"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.0694"
                        y3="-3.8078"
                        z3="-0.4097"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.0679"
                        y3="3.8073"
                        z3="-0.4070"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1250"
                        y3="-1.6810"
                        z3="1.3747"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.1241"
                        y3="1.6805"
                        z3="1.3765"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.1983"
                        y3="-0.0013"
                        z3="3.7960"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.0203"
                        y3="-1.8469"
                        z3="-0.4578"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.8515"
                        y3="1.5471"
                        z3="-0.8679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0802"
                        y3="0.7371"
                        z3="4.3981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2717"
                        y3="-1.3207"
                        z3="-2.9241"/>
               </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 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 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H2Mo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5/h7,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1O1O1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5901,.0005,-.1816;-2.3806,-.0003,-.0118;-.119,-2.1481,-.9059;-.1198,2.1483,-.9055;.067,-.0005,2.0641;-.4121,.0004,-.6921;4.3036,.0008,-.4425;-4.0859,-.001,-.3525;1.8524,-1.5461,-.8683;-2.0212,1.8465,-.457;2.187,.0002,1.5881;-2.0182,-.001,1.7905;-.2088,-2.2361,-2.6416;-.2102,2.2385,-2.641;.0694,-3.8078,-.4097;.0679,3.8073,-.407;.125,-1.681,1.3747;.1241,1.6805,1.3765;.1983,-.0013,3.796;-2.0203,-1.8469,-.4578;1.8515,1.5471,-.8679;.0802,.7371,4.3981;-.2717,-1.3207,-2.9241;/R:/0/N:1,5,3,4,2,7,19,17,18,13,15,14,16,8,11,9,21,12,20,10,6/E:(8,9)(12,13)/CRV:6.1,8.1,9.1,11.1,12.1,13.1,14.1,21.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="158" startLine="156">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="162" startLine="160">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="171" startLine="164">
                     <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">Nov13-2019 16:05:26</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">Nov13-2019 16:05:28</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">Nov13-2019 16:05:23</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">-6.25404992</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23771370</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">0.04772183</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">0.23771370</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04772183</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10681389</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">0.02373660</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="2.588459"
                                 y3="0.004848"
                                 z3="-0.180102"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.380623"
                                 y3="0.003402"
                                 z3="-0.013446"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.117544"
                                 y3="-2.146086"
                                 z3="-0.897513"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118743"
                                 y3="2.14677"
                                 z3="-0.929889"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.061945"
                                 y3="0.007996"
                                 z3="2.063146"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.410071"
                                 y3="-0.008566"
                                 z3="-0.702241"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.300445"
                                 y3="0.000978"
                                 z3="-0.407575"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.078063"
                                 y3="-0.007844"
                                 z3="-0.352299"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.840471"
                                 y3="-1.551423"
                                 z3="-0.876183"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.02225"
                                 y3="1.842562"
                                 z3="-0.470634"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.169686"
                                 y3="0.005155"
                                 z3="1.59784"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.009018"
                                 y3="0.005362"
                                 z3="1.795412"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.215349"
                                 y3="-2.245128"
                                 z3="-2.721615"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.217972"
                                 y3="2.223864"
                                 z3="-2.662011"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.065279"
                                 y3="-3.779851"
                                 z3="-0.406838"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.066937"
                                 y3="3.804656"
                                 z3="-0.431184"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.122928"
                                 y3="-1.666845"
                                 z3="1.376305"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.116493"
                                 y3="1.662351"
                                 z3="1.362792"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.194452"
                                 y3="-0.02348"
                                 z3="3.888891"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.003938"
                                 y3="-1.856441"
                                 z3="-0.458359"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.856862"
                                 y3="1.544084"
                                 z3="-0.886389"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.123112"
                                 y3="0.752377"
                                 z3="4.504869"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.284968"
                                 y3="-1.302101"
                                 z3="-2.971276"/>
                        </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 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" 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="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 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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5/h7,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1O1O1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5885,.0048,-.1801;-2.3806,.0034,-.0134;-.1175,-2.1461,-.8975;-.1187,2.1468,-.9299;.0619,.008,2.0631;-.4101,-.0086,-.7022;4.3004,.001,-.4076;-4.0781,-.0078,-.3523;1.8405,-1.5514,-.8762;-2.0223,1.8426,-.4706;2.1697,.0052,1.5978;-2.009,.0054,1.7954;-.2153,-2.2451,-2.7216;-.218,2.2239,-2.662;.0653,-3.7799,-.4068;.0669,3.8047,-.4312;.1229,-1.6668,1.3763;.1165,1.6624,1.3628;.1945,-.0235,3.8889;-2.0039,-1.8564,-.4584;1.8569,1.5441,-.8864;.1231,.7524,4.5049;-.285,-1.3021,-2.9713;/R:/0/N:1,5,3,4,2,7,19,17,18,13,15,14,16,8,11,9,21,12,20,10,6/E:(8,9)(12,13)/CRV:6.1,8.1,9.1,11.1,12.1,13.1,14.1,21.3</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">-6.27915475</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09210134</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">0.01744181</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">0.09210134</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01744181</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04302056</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">0.01416343</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="2.582978"
                                 y3="0.010281"
                                 z3="-0.169733"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.378033"
                                 y3="0.011121"
                                 z3="-0.008079"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.114791"
                                 y3="-2.13905"
                                 z3="-0.886027"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.115594"
                                 y3="2.14941"
                                 z3="-0.95036"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.056201"
                                 y3="0.015846"
                                 z3="2.072493"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.407029"
                                 y3="-0.013484"
                                 z3="-0.710318"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.294292"
                                 y3="0.002881"
                                 z3="-0.364725"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.070581"
                                 y3="-0.015689"
                                 z3="-0.347284"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.826827"
                                 y3="-1.550745"
                                 z3="-0.877707"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.021238"
                                 y3="1.840242"
                                 z3="-0.475668"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.146475"
                                 y3="0.00881"
                                 z3="1.611354"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.995795"
                                 y3="0.009493"
                                 z3="1.805861"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.221783"
                                 y3="-2.247522"
                                 z3="-2.756461"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.226193"
                                 y3="2.223273"
                                 z3="-2.678215"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.065508"
                                 y3="-3.765394"
                                 z3="-0.396146"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.068268"
                                 y3="3.803338"
                                 z3="-0.446088"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.119046"
                                 y3="-1.650184"
                                 z3="1.37702"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.110219"
                                 y3="1.645402"
                                 z3="1.357352"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.185007"
                                 y3="-0.054828"
                                 z3="3.924573"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.983857"
                                 y3="-1.862954"
                                 z3="-0.452811"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.863649"
                                 y3="1.542948"
                                 z3="-0.897235"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.166132"
                                 y3="0.749096"
                                 z3="4.498838"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.301177"
                                 y3="-1.29565"
                                 z3="-3.008931"/>
                        </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 a6" 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 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5/h7,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1O1O1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.583,.0103,-.1697;-2.378,.0111,-.0081;-.1148,-2.1391,-.886;-.1156,2.1494,-.9504;.0562,.0158,2.0725;-.407,-.0135,-.7103;4.2943,.0029,-.3647;-4.0706,-.0157,-.3473;1.8268,-1.5507,-.8777;-2.0212,1.8402,-.4757;2.1465,.0088,1.6114;-1.9958,.0095,1.8059;-.2218,-2.2475,-2.7565;-.2262,2.2233,-2.6782;.0655,-3.7654,-.3961;.0683,3.8033,-.4461;.119,-1.6502,1.377;.1102,1.6454,1.3574;.185,-.0548,3.9246;-1.9839,-1.863,-.4528;1.8636,1.5429,-.8972;.1661,.7491,4.4988;-.3012,-1.2956,-3.0089;/R:/0/N:1,5,3,4,2,7,19,17,18,13,15,14,16,8,11,9,21,12,20,10,6/E:(8,9)(12,13)/CRV:6.1,8.1,9.1,11.1,12.1,13.1,14.1,21.3</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">-6.28543824</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03367105</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">0.00792968</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">0.03367105</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00792968</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04871229</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">0.01491225</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="2.573892"
                                 y3="0.015694"
                                 z3="-0.153315"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.373128"
                                 y3="0.021732"
                                 z3="-0.001425"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.112246"
                                 y3="-2.130017"
                                 z3="-0.876213"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.110711"
                                 y3="2.153809"
                                 z3="-0.973257"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.049548"
                                 y3="0.021169"
                                 z3="2.088535"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.405181"
                                 y3="-0.015802"
                                 z3="-0.724582"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.286116"
                                 y3="0.006081"
                                 z3="-0.320546"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.062975"
                                 y3="-0.026698"
                                 z3="-0.342872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.813812"
                                 y3="-1.545628"
                                 z3="-0.875783"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.018847"
                                 y3="1.838557"
                                 z3="-0.479052"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.120812"
                                 y3="0.010934"
                                 z3="1.626344"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.981629"
                                 y3="0.009818"
                                 z3="1.815709"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.228847"
                                 y3="-2.24784"
                                 z3="-2.775559"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.23356"
                                 y3="2.23576"
                                 z3="-2.697234"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.069176"
                                 y3="-3.761092"
                                 z3="-0.385341"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.070799"
                                 y3="3.802571"
                                 z3="-0.45859"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.112985"
                                 y3="-1.636864"
                                 z3="1.373493"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.104479"
                                 y3="1.635861"
                                 z3="1.357033"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.175562"
                                 y3="-0.090181"
                                 z3="3.953799"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.965613"
                                 y3="-1.867027"
                                 z3="-0.445225"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.870596"
                                 y3="1.54272"
                                 z3="-0.905041"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.214845"
                                 y3="0.74711"
                                 z3="4.475621"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.321355"
                                 y3="-1.304027"
                                 z3="-3.054793"/>
                        </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 a6" 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 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5/h7,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1O1O1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5739,.0157,-.1533;-2.3731,.0217,-.0014;-.1122,-2.13,-.8762;-.1107,2.1538,-.9733;.0495,.0212,2.0885;-.4052,-.0158,-.7246;4.2861,.0061,-.3205;-4.063,-.0267,-.3429;1.8138,-1.5456,-.8758;-2.0188,1.8386,-.4791;2.1208,.0109,1.6263;-1.9816,.0098,1.8157;-.2288,-2.2478,-2.7756;-.2336,2.2358,-2.6972;.0692,-3.7611,-.3853;.0708,3.8026,-.4586;.113,-1.6369,1.3735;.1045,1.6359,1.357;.1756,-.0902,3.9538;-1.9656,-1.867,-.4452;1.8706,1.5427,-.905;.2148,.7471,4.4756;-.3214,-1.304,-3.0548;/R:/0/N:1,5,3,4,2,7,19,17,18,13,15,14,16,8,11,9,21,12,20,10,6/E:(8,9)(12,13)/CRV:6.1,8.1,9.1,11.1,12.1,13.1,14.1,21.3</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">-6.28816632</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01873299</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">0.00527394</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">0.01873299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00527394</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03369783</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">0.00894703</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="2.567629"
                                 y3="0.018415"
                                 z3="-0.141707"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.368849"
                                 y3="0.029557"
                                 z3="0.002149"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.111812"
                                 y3="-2.12481"
                                 z3="-0.871864"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.106492"
                                 y3="2.156698"
                                 z3="-0.98627"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.046564"
                                 y3="0.020664"
                                 z3="2.100965"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.406691"
                                 y3="-0.015047"
                                 z3="-0.739048"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.280765"
                                 y3="0.008508"
                                 z3="-0.299296"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.057368"
                                 y3="-0.034863"
                                 z3="-0.342101"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.809593"
                                 y3="-1.540352"
                                 z3="-0.871845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.01664"
                                 y3="1.838848"
                                 z3="-0.479794"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108443"
                                 y3="0.011519"
                                 z3="1.634888"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.974271"
                                 y3="0.00632"
                                 z3="1.820042"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.232498"
                                 y3="-2.25248"
                                 z3="-2.774592"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.235971"
                                 y3="2.25366"
                                 z3="-2.707839"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.072364"
                                 y3="-3.758838"
                                 z3="-0.382578"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.073032"
                                 y3="3.800923"
                                 z3="-0.459732"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.109099"
                                 y3="-1.632023"
                                 z3="1.368375"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.101774"
                                 y3="1.633558"
                                 z3="1.363433"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.174536"
                                 y3="-0.106187"
                                 z3="3.966569"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.960321"
                                 y3="-1.867276"
                                 z3="-0.439084"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.87327"
                                 y3="1.543184"
                                 z3="-0.907291"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.237918"
                                 y3="0.748605"
                                 z3="4.456814"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.335543"
                                 y3="-1.321943"
                                 z3="-3.088491"/>
                        </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 a6" 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 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" 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 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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5676,.0184,-.1417;-2.3688,.0296,.0021;-.1118,-2.1248,-.8719;-.1065,2.1567,-.9863;.0466,.0207,2.101;-.4067,-.015,-.739;4.2808,.0085,-.2993;-4.0574,-.0349,-.3421;1.8096,-1.5404,-.8718;-2.0166,1.8388,-.4798;2.1084,.0115,1.6349;-1.9743,.0063,1.82;-.2325,-2.2525,-2.7746;-.236,2.2537,-2.7078;.0724,-3.7588,-.3826;.073,3.8009,-.4597;.1091,-1.632,1.3684;.1018,1.6336,1.3634;.1745,-.1062,3.9666;-1.9603,-1.8673,-.4391;1.8733,1.5432,-.9073;.2379,.7486,4.4568;-.3355,-1.3219,-3.0885;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.28927831</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01953100</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">0.00464222</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">0.01953100</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00464222</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07094173</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">0.01782796</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="2.556282"
                                 y3="0.023629"
                                 z3="-0.120643"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.360251"
                                 y3="0.046417"
                                 z3="0.006152"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.113047"
                                 y3="-2.115406"
                                 z3="-0.865438"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.097763"
                                 y3="2.162567"
                                 z3="-1.009016"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.042198"
                                 y3="0.015352"
                                 z3="2.124922"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.414899"
                                 y3="-0.009865"
                                 z3="-0.774384"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.270954"
                                 y3="0.013357"
                                 z3="-0.268305"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.046152"
                                 y3="-0.050262"
                                 z3="-0.344917"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.806914"
                                 y3="-1.528135"
                                 z3="-0.862537"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.01249"
                                 y3="1.843634"
                                 z3="-0.480721"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.090889"
                                 y3="0.011505"
                                 z3="1.650327"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.96329"
                                 y3="-0.002945"
                                 z3="1.825084"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.237366"
                                 y3="-2.268781"
                                 z3="-2.760716"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.237269"
                                 y3="2.299096"
                                 z3="-2.725357"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.079543"
                                 y3="-3.754953"
                                 z3="-0.38023"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.077474"
                                 y3="3.795329"
                                 z3="-0.45002"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.103012"
                                 y3="-1.624836"
                                 z3="1.35529"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.096806"
                                 y3="1.627946"
                                 z3="1.384072"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.180104"
                                 y3="-0.125714"
                                 z3="3.986418"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.957177"
                                 y3="-1.864425"
                                 z3="-0.426698"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.874462"
                                 y3="1.545501"
                                 z3="-0.909055"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.273179"
                                 y3="0.75375"
                                 z3="4.426911"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.363582"
                                 y3="-1.37612"
                                 z3="-3.159432"/>
                        </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 a6" 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 a6" 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="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5563,.0236,-.1206;-2.3603,.0464,.0062;-.113,-2.1154,-.8654;-.0978,2.1626,-1.009;.0422,.0154,2.1249;-.4149,-.0099,-.7744;4.271,.0134,-.2683;-4.0462,-.0503,-.3449;1.8069,-1.5281,-.8625;-2.0125,1.8436,-.4807;2.0909,.0115,1.6503;-1.9633,-.0029,1.8251;-.2374,-2.2688,-2.7607;-.2373,2.2991,-2.7254;.0795,-3.755,-.3802;.0775,3.7953,-.45;.103,-1.6248,1.3553;.0968,1.6279,1.3841;.1801,-.1257,3.9864;-1.9572,-1.8644,-.4267;1.8745,1.5455,-.9091;.2732,.7538,4.4269;-.3636,-1.3761,-3.1594;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29080110</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01235028</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">0.00417568</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">0.01235028</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00417568</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04982754</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">0.01227562</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="2.551493"
                                 y3="0.026765"
                                 z3="-0.110991"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.355043"
                                 y3="0.057719"
                                 z3="0.005911"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.11564"
                                 y3="-2.110651"
                                 z3="-0.862833"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.092857"
                                 y3="2.166365"
                                 z3="-1.021699"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.041781"
                                 y3="0.008497"
                                 z3="2.138819"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.426341"
                                 y3="-0.002848"
                                 z3="-0.802874"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266538"
                                 y3="0.015467"
                                 z3="-0.260629"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.039056"
                                 y3="-0.057182"
                                 z3="-0.350738"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.809784"
                                 y3="-1.51952"
                                 z3="-0.857046"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.010496"
                                 y3="1.851521"
                                 z3="-0.480612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.088006"
                                 y3="0.009612"
                                 z3="1.658816"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.959448"
                                 y3="-0.009751"
                                 z3="1.825713"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.238202"
                                 y3="-2.284431"
                                 z3="-2.745235"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.236545"
                                 y3="2.33436"
                                 z3="-2.734231"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.08567"
                                 y3="-3.75175"
                                 z3="-0.380856"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.080479"
                                 y3="3.789408"
                                 z3="-0.434517"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.10153"
                                 y3="-1.621705"
                                 z3="1.344735"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095581"
                                 y3="1.621521"
                                 z3="1.403112"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.187941"
                                 y3="-0.127141"
                                 z3="3.997448"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.959432"
                                 y3="-1.860381"
                                 z3="-0.41892"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.870203"
                                 y3="1.547682"
                                 z3="-0.908871"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.28249"
                                 y3="0.759029"
                                 z3="4.424386"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.379909"
                                 y3="-1.425947"
                                 z3="-3.207184"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5515,.0268,-.111;-2.355,.0577,.0059;-.1156,-2.1107,-.8628;-.0929,2.1664,-1.0217;.0418,.0085,2.1388;-.4263,-.0028,-.8029;4.2665,.0155,-.2606;-4.0391,-.0572,-.3507;1.8098,-1.5195,-.857;-2.0105,1.8515,-.4806;2.088,.0096,1.6588;-1.9594,-.0098,1.8257;-.2382,-2.2844,-2.7452;-.2365,2.3344,-2.7342;.0857,-3.7517,-.3809;.0805,3.7894,-.4345;.1015,-1.6217,1.3447;.0956,1.6215,1.4031;.1879,-.1271,3.9974;-1.9594,-1.8604,-.4189;1.8702,1.5477,-.9089;.2825,.759,4.4244;-.3799,-1.4259,-3.2072;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29175264</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01222178</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">0.00391942</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">0.01222178</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391942</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07878247</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">0.01805115</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="2.550894"
                                 y3="0.031943"
                                 z3="-0.10544"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.349728"
                                 y3="0.071837"
                                 z3="0.000231"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.121128"
                                 y3="-2.107721"
                                 z3="-0.858955"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.090208"
                                 y3="2.171357"
                                 z3="-1.037802"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.044266"
                                 y3="-0.000843"
                                 z3="2.15346"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.451272"
                                 y3="0.012133"
                                 z3="-0.847668"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265021"
                                 y3="0.016323"
                                 z3="-0.267921"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.030967"
                                 y3="-0.055724"
                                 z3="-0.366914"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.817988"
                                 y3="-1.507896"
                                 z3="-0.851583"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.010086"
                                 y3="1.870017"
                                 z3="-0.480911"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.09794"
                                 y3="0.006109"
                                 z3="1.668485"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.960427"
                                 y3="-0.014825"
                                 z3="1.822769"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.235032"
                                 y3="-2.311012"
                                 z3="-2.723853"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.235741"
                                 y3="2.380587"
                                 z3="-2.745456"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.096764"
                                 y3="-3.74596"
                                 z3="-0.378919"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.083341"
                                 y3="3.77993"
                                 z3="-0.409086"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.104245"
                                 y3="-1.616101"
                                 z3="1.330346"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.096981"
                                 y3="1.609427"
                                 z3="1.431574"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.202352"
                                 y3="-0.120967"
                                 z3="4.01167"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.963675"
                                 y3="-1.85356"
                                 z3="-0.40954"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.85552"
                                 y3="1.550519"
                                 z3="-0.90894"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.279067"
                                 y3="0.755799"
                                 z3="4.460376"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.397586"
                                 y3="-1.50473"
                                 z3="-3.264218"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5509,.0319,-.1054;-2.3497,.0718,.0002;-.1211,-2.1077,-.859;-.0902,2.1714,-1.0378;.0443,-.0008,2.1535;-.4513,.0121,-.8477;4.265,.0163,-.2679;-4.031,-.0557,-.3669;1.818,-1.5079,-.8516;-2.0101,1.87,-.4809;2.0979,.0061,1.6685;-1.9604,-.0148,1.8228;-.235,-2.311,-2.7239;-.2357,2.3806,-2.7455;.0968,-3.746,-.3789;.0833,3.7799,-.4091;.1042,-1.6161,1.3303;.097,1.6094,1.4316;.2024,-.121,4.0117;-1.9637,-1.8536,-.4095;1.8555,1.5505,-.9089;.2791,.7558,4.4604;-.3976,-1.5047,-3.2642;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29306131</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01437182</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">0.00332643</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">0.01437182</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00332643</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04457464</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">0.01149769</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="2.552774"
                                 y3="0.036206"
                                 z3="-0.103513"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.34529"
                                 y3="0.080058"
                                 z3="-0.004067"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.125162"
                                 y3="-2.108723"
                                 z3="-0.853768"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.09184"
                                 y3="2.174628"
                                 z3="-1.051119"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.04689"
                                 y3="-0.003123"
                                 z3="2.163416"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.467743"
                                 y3="0.022503"
                                 z3="-0.878855"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265723"
                                 y3="0.017268"
                                 z3="-0.275346"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.024307"
                                 y3="-0.047183"
                                 z3="-0.380686"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.82099"
                                 y3="-1.501075"
                                 z3="-0.849602"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.009702"
                                 y3="1.883678"
                                 z3="-0.479637"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108262"
                                 y3="0.005043"
                                 z3="1.67489"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.961497"
                                 y3="-0.013374"
                                 z3="1.821472"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.231791"
                                 y3="-2.328302"
                                 z3="-2.717638"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.239465"
                                 y3="2.405342"
                                 z3="-2.755796"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.102874"
                                 y3="-3.743216"
                                 z3="-0.372045"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.083356"
                                 y3="3.774474"
                                 z3="-0.398512"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.108203"
                                 y3="-1.609129"
                                 z3="1.322864"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.098306"
                                 y3="1.601408"
                                 z3="1.445728"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.210534"
                                 y3="-0.122641"
                                 z3="4.023764"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.961793"
                                 y3="-1.850618"
                                 z3="-0.403267"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.843067"
                                 y3="1.550441"
                                 z3="-0.910658"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.272364"
                                 y3="0.742282"
                                 z3="4.496583"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.406223"
                                 y3="-1.549305"
                                 z3="-3.292505"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5528,.0362,-.1035;-2.3453,.0801,-.0041;-.1252,-2.1087,-.8538;-.0918,2.1746,-1.0511;.0469,-.0031,2.1634;-.4677,.0225,-.8789;4.2657,.0173,-.2753;-4.0243,-.0472,-.3807;1.821,-1.5011,-.8496;-2.0097,1.8837,-.4796;2.1083,.005,1.6749;-1.9615,-.0134,1.8215;-.2318,-2.3283,-2.7176;-.2395,2.4053,-2.7558;.1029,-3.7432,-.372;.0834,3.7745,-.3985;.1082,-1.6091,1.3229;.0983,1.6014,1.4457;.2105,-.1226,4.0238;-1.9618,-1.8506,-.4033;1.8431,1.5504,-.9107;.2724,.7423,4.4966;-.4062,-1.5493,-3.2925;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29365045</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01186616</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">0.00271906</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">0.01186616</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00271906</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04672368</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">0.01191817</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="2.555791"
                                 y3="0.040285"
                                 z3="-0.103182"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.338099"
                                 y3="0.086243"
                                 z3="-0.007147"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.129638"
                                 y3="-2.11577"
                                 z3="-0.843357"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.098888"
                                 y3="2.17652"
                                 z3="-1.069897"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.050211"
                                 y3="0.001803"
                                 z3="2.176462"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.483322"
                                 y3="0.032009"
                                 z3="-0.910361"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.267318"
                                 y3="0.019689"
                                 z3="-0.286589"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.013767"
                                 y3="-0.027876"
                                 z3="-0.398793"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.817302"
                                 y3="-1.495305"
                                 z3="-0.849681"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.00741"
                                 y3="1.897238"
                                 z3="-0.472385"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.122022"
                                 y3="0.00725"
                                 z3="1.679819"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.962392"
                                 y3="-0.005744"
                                 z3="1.822277"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.224009"
                                 y3="-2.341791"
                                 z3="-2.720322"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.25173"
                                 y3="2.417173"
                                 z3="-2.773049"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.107064"
                                 y3="-3.746385"
                                 z3="-0.358373"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.082431"
                                 y3="3.771828"
                                 z3="-0.40528"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.114802"
                                 y3="-1.595915"
                                 z3="1.318627"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.101467"
                                 y3="1.598845"
                                 z3="1.451797"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.212376"
                                 y3="-0.137804"
                                 z3="4.038412"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.953131"
                                 y3="-1.852615"
                                 z3="-0.395567"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.828669"
                                 y3="1.544652"
                                 z3="-0.915438"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.259841"
                                 y3="0.709085"
                                 z3="4.543307"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.408377"
                                 y3="-1.566775"
                                 z3="-3.299578"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5558,.0403,-.1032;-2.3381,.0862,-.0071;-.1296,-2.1158,-.8434;-.0989,2.1765,-1.0699;.0502,.0018,2.1765;-.4833,.032,-.9104;4.2673,.0197,-.2866;-4.0138,-.0279,-.3988;1.8173,-1.4953,-.8497;-2.0074,1.8972,-.4724;2.122,.0073,1.6798;-1.9624,-.0057,1.8223;-.224,-2.3418,-2.7203;-.2517,2.4172,-2.773;.1071,-3.7464,-.3584;.0824,3.7718,-.4053;.1148,-1.5959,1.3186;.1015,1.5988,1.4518;.2124,-.1378,4.0384;-1.9531,-1.8526,-.3956;1.8287,1.5447,-.9154;.2598,.7091,4.5433;-.4084,-1.5668,-3.2996;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29422948</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547291</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">0.00177348</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">0.00547291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00177348</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02055141</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">0.00672409</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="2.556442"
                                 y3="0.041438"
                                 z3="-0.103894"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.333244"
                                 y3="0.089441"
                                 z3="-0.00814"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.131806"
                                 y3="-2.121234"
                                 z3="-0.835702"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.102978"
                                 y3="2.176328"
                                 z3="-1.081003"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.051952"
                                 y3="0.006097"
                                 z3="2.184246"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.49337"
                                 y3="0.036013"
                                 z3="-0.927721"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.267555"
                                 y3="0.021326"
                                 z3="-0.294621"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.006743"
                                 y3="-0.017722"
                                 z3="-0.409585"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.812789"
                                 y3="-1.492494"
                                 z3="-0.849213"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.004264"
                                 y3="1.903548"
                                 z3="-0.464847"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.128749"
                                 y3="0.01059"
                                 z3="1.680397"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.961647"
                                 y3="-0.001842"
                                 z3="1.822871"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.218338"
                                 y3="-2.344905"
                                 z3="-2.719528"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.260611"
                                 y3="2.42039"
                                 z3="-2.783224"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.110476"
                                 y3="-3.751082"
                                 z3="-0.352574"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.0845"
                                 y3="3.770021"
                                 z3="-0.413277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.118172"
                                 y3="-1.586391"
                                 z3="1.316769"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103748"
                                 y3="1.598714"
                                 z3="1.453702"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.208582"
                                 y3="-0.149816"
                                 z3="4.044769"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.948527"
                                 y3="-1.855871"
                                 z3="-0.389616"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.822607"
                                 y3="1.539547"
                                 z3="-0.919783"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.251317"
                                 y3="0.688831"
                                 z3="4.563858"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.406831"
                                 y3="-1.564289"
                                 z3="-3.292184"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5564,.0414,-.1039;-2.3332,.0894,-.0081;-.1318,-2.1212,-.8357;-.103,2.1763,-1.081;.052,.0061,2.1842;-.4934,.036,-.9277;4.2676,.0213,-.2946;-4.0067,-.0177,-.4096;1.8128,-1.4925,-.8492;-2.0043,1.9035,-.4648;2.1287,.0106,1.6804;-1.9616,-.0018,1.8229;-.2183,-2.3449,-2.7195;-.2606,2.4204,-2.7832;.1105,-3.7511,-.3526;.0845,3.77,-.4133;.1182,-1.5864,1.3168;.1037,1.5987,1.4537;.2086,-.1498,4.0448;-1.9485,-1.8559,-.3896;1.8226,1.5395,-.9198;.2513,.6888,4.5639;-.4068,-1.5643,-3.2922;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29443584</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00659814</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">0.00196724</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">0.00659814</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196724</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02355329</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">0.00858662</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="2.556317"
                                 y3="0.041409"
                                 z3="-0.106039"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.325783"
                                 y3="0.093726"
                                 z3="-0.009249"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.134049"
                                 y3="-2.129508"
                                 z3="-0.825328"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.107224"
                                 y3="2.175484"
                                 z3="-1.094095"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.054233"
                                 y3="0.011409"
                                 z3="2.193369"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.506003"
                                 y3="0.039477"
                                 z3="-0.951274"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.267224"
                                 y3="0.022696"
                                 z3="-0.305958"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.996361"
                                 y3="-0.009793"
                                 z3="-0.424083"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.806283"
                                 y3="-1.49041"
                                 z3="-0.848021"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.998248"
                                 y3="1.910538"
                                 z3="-0.452686"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.135726"
                                 y3="0.016598"
                                 z3="1.678977"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.958641"
                                 y3="0.001043"
                                 z3="1.82336"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.212304"
                                 y3="-2.343923"
                                 z3="-2.713677"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.27252"
                                 y3="2.424367"
                                 z3="-2.794721"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.115042"
                                 y3="-3.760295"
                                 z3="-0.350238"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.089131"
                                 y3="3.766974"
                                 z3="-0.422907"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.1217"
                                 y3="-1.574046"
                                 z3="1.313525"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.106872"
                                 y3="1.599491"
                                 z3="1.457127"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.200002"
                                 y3="-0.164569"
                                 z3="4.050733"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.944269"
                                 y3="-1.86142"
                                 z3="-0.379454"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.817755"
                                 y3="1.533171"
                                 z3="-0.92709"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.237703"
                                 y3="0.667186"
                                 z3="4.581379"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.404054"
                                 y3="-1.552964"
                                 z3="-3.271946"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5563,.0414,-.106;-2.3258,.0937,-.0092;-.134,-2.1295,-.8253;-.1072,2.1755,-1.0941;.0542,.0114,2.1934;-.506,.0395,-.9513;4.2672,.0227,-.306;-3.9964,-.0098,-.4241;1.8063,-1.4904,-.848;-1.9982,1.9105,-.4527;2.1357,.0166,1.679;-1.9586,.001,1.8234;-.2123,-2.3439,-2.7137;-.2725,2.4244,-2.7947;.115,-3.7603,-.3502;.0891,3.767,-.4229;.1217,-1.574,1.3135;.1069,1.5995,1.4571;.2,-.1646,4.0507;-1.9443,-1.8614,-.3795;1.8178,1.5332,-.9271;.2377,.6672,4.5814;-.4041,-1.553,-3.2719;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29463255</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00787291</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">0.00220685</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">0.00787291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220685</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03224983</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">0.00899370</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="2.555425"
                                 y3="0.039687"
                                 z3="-0.109234"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.317533"
                                 y3="0.097782"
                                 z3="-0.011199"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.135688"
                                 y3="-2.139358"
                                 z3="-0.815042"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.110645"
                                 y3="2.174268"
                                 z3="-1.105536"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.055757"
                                 y3="0.016041"
                                 z3="2.200209"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.517119"
                                 y3="0.040883"
                                 z3="-0.976291"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266253"
                                 y3="0.02253"
                                 z3="-0.315785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.984805"
                                 y3="-0.008722"
                                 z3="-0.438478"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.800065"
                                 y3="-1.491312"
                                 z3="-0.846087"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.991036"
                                 y3="1.916397"
                                 z3="-0.43975"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.140131"
                                 y3="0.023582"
                                 z3="1.675932"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.954125"
                                 y3="0.002058"
                                 z3="1.823078"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.20884"
                                 y3="-2.337258"
                                 z3="-2.704021"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.284416"
                                 y3="2.427938"
                                 z3="-2.804392"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.118934"
                                 y3="-3.77307"
                                 z3="-0.354113"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.094601"
                                 y3="3.763595"
                                 z3="-0.431454"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.124114"
                                 y3="-1.56335"
                                 z3="1.309221"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108853"
                                 y3="1.601673"
                                 z3="1.461385"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.188422"
                                 y3="-0.176641"
                                 z3="4.055025"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.941174"
                                 y3="-1.86803"
                                 z3="-0.367158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.815525"
                                 y3="1.527387"
                                 z3="-0.935809"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.226028"
                                 y3="0.651887"
                                 z3="4.5909"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.400198"
                                 y3="-1.531328"
                                 z3="-3.239697"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5554,.0397,-.1092;-2.3175,.0978,-.0112;-.1357,-2.1394,-.815;-.1106,2.1743,-1.1055;.0558,.016,2.2002;-.5171,.0409,-.9763;4.2663,.0225,-.3158;-3.9848,-.0087,-.4385;1.8001,-1.4913,-.8461;-1.991,1.9164,-.4397;2.1401,.0236,1.6759;-1.9541,.0021,1.8231;-.2088,-2.3373,-2.704;-.2844,2.4279,-2.8044;.1189,-3.7731,-.3541;.0946,3.7636,-.4315;.1241,-1.5634,1.3092;.1089,1.6017,1.4614;.1884,-.1766,4.055;-1.9412,-1.868,-.3672;1.8155,1.5274,-.9358;.226,.6519,4.5909;-.4002,-1.5313,-3.2397;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29476995</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00811084</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">0.00230790</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">0.00811084</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230790</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04442679</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">0.00968791</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="2.554261"
                                 y3="0.036225"
                                 z3="-0.112952"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.310277"
                                 y3="0.100697"
                                 z3="-0.01529"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.135411"
                                 y3="-2.149636"
                                 z3="-0.806223"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.111702"
                                 y3="2.172895"
                                 z3="-1.113103"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.055386"
                                 y3="0.01811"
                                 z3="2.201385"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.525324"
                                 y3="0.039764"
                                 z3="-1.000786"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265173"
                                 y3="0.01924"
                                 z3="-0.319132"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.974199"
                                 y3="-0.019095"
                                 z3="-0.4511"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.797841"
                                 y3="-1.496755"
                                 z3="-0.843048"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.984614"
                                 y3="1.920146"
                                 z3="-0.430776"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.139224"
                                 y3="0.02928"
                                 z3="1.671912"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.948608"
                                 y3="0.00041"
                                 z3="1.821271"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.21254"
                                 y3="-2.323006"
                                 z3="-2.691182"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.293113"
                                 y3="2.431613"
                                 z3="-2.810164"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.123624"
                                 y3="-3.78852"
                                 z3="-0.367514"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.100998"
                                 y3="3.759979"
                                 z3="-0.435988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.126535"
                                 y3="-1.558753"
                                 z3="1.303818"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108671"
                                 y3="1.604991"
                                 z3="1.467105"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.176499"
                                 y3="-0.180834"
                                 z3="4.056957"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.938695"
                                 y3="-1.874928"
                                 z3="-0.352489"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.816453"
                                 y3="1.523251"
                                 z3="-0.945071"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.219167"
                                 y3="0.649707"
                                 z3="4.589343"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.400818"
                                 y3="-1.49814"
                                 z3="-3.19527"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5543,.0362,-.113;-2.3103,.1007,-.0153;-.1354,-2.1496,-.8062;-.1117,2.1729,-1.1131;.0554,.0181,2.2014;-.5253,.0398,-1.0008;4.2652,.0192,-.3191;-3.9742,-.0191,-.4511;1.7978,-1.4968,-.843;-1.9846,1.9201,-.4308;2.1392,.0293,1.6719;-1.9486,.0004,1.8213;-.2125,-2.323,-2.6912;-.2931,2.4316,-2.8102;.1236,-3.7885,-.3675;.101,3.76,-.436;.1265,-1.5588,1.3038;.1087,1.605,1.4671;.1765,-.1808,4.057;-1.9387,-1.8749,-.3525;1.8165,1.5233,-.9451;.2192,.6497,4.5893;-.4008,-1.4981,-3.1953;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29488321</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00790785</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">0.00209618</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">0.00790785</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209618</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03406270</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">0.00862950</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="2.554309"
                                 y3="0.033849"
                                 z3="-0.114864"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.310549"
                                 y3="0.101503"
                                 z3="-0.020807"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.132602"
                                 y3="-2.154399"
                                 z3="-0.79889"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.109084"
                                 y3="2.169335"
                                 z3="-1.115997"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.053682"
                                 y3="0.017044"
                                 z3="2.198904"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.548026"
                                 y3="0.038477"
                                 z3="-1.018101"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265386"
                                 y3="0.016323"
                                 z3="-0.317782"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.972326"
                                 y3="-0.030565"
                                 z3="-0.459293"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.799801"
                                 y3="-1.499082"
                                 z3="-0.838797"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.984646"
                                 y3="1.923352"
                                 z3="-0.428084"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.13643"
                                 y3="0.031229"
                                 z3="1.669551"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.946247"
                                 y3="-0.002309"
                                 z3="1.817885"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.219449"
                                 y3="-2.308354"
                                 z3="-2.681455"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.295021"
                                 y3="2.433603"
                                 z3="-2.811531"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.143253"
                                 y3="-3.795886"
                                 z3="-0.381861"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.120376"
                                 y3="3.753746"
                                 z3="-0.438049"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.130082"
                                 y3="-1.558742"
                                 z3="1.299698"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.109299"
                                 y3="1.604953"
                                 z3="1.472241"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.169745"
                                 y3="-0.178236"
                                 z3="4.056862"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.938122"
                                 y3="-1.881711"
                                 z3="-0.341095"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.81732"
                                 y3="1.517685"
                                 z3="-0.950033"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.21527"
                                 y3="0.655288"
                                 z3="4.584408"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.410349"
                                 y3="-1.470463"
                                 z3="-3.161207"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5543,.0338,-.1149;-2.3105,.1015,-.0208;-.1326,-2.1544,-.7989;-.1091,2.1693,-1.116;.0537,.017,2.1989;-.548,.0385,-1.0181;4.2654,.0163,-.3178;-3.9723,-.0306,-.4593;1.7998,-1.4991,-.8388;-1.9846,1.9234,-.4281;2.1364,.0312,1.6696;-1.9462,-.0023,1.8179;-.2194,-2.3084,-2.6815;-.295,2.4336,-2.8115;.1433,-3.7959,-.3819;.1204,3.7537,-.438;.1301,-1.5587,1.2997;.1093,1.605,1.4722;.1697,-.1782,4.0569;-1.9381,-1.8817,-.3411;1.8173,1.5177,-.95;.2153,.6553,4.5844;-.4103,-1.4705,-3.1612;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29497077</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00501981</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">0.00165857</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">0.00501981</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165857</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01205315</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">0.00352547</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="2.554513"
                                 y3="0.032957"
                                 z3="-0.11475"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.31072"
                                 y3="0.098899"
                                 z3="-0.019219"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.131953"
                                 y3="-2.154881"
                                 z3="-0.802703"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.109126"
                                 y3="2.1706"
                                 z3="-1.111822"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.053354"
                                 y3="0.016409"
                                 z3="2.195769"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.537199"
                                 y3="0.036464"
                                 z3="-1.006047"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265852"
                                 y3="0.015463"
                                 z3="-0.315015"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.973386"
                                 y3="-0.033253"
                                 z3="-0.455275"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.801186"
                                 y3="-1.502418"
                                 z3="-0.839761"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.985781"
                                 y3="1.9198"
                                 z3="-0.431135"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.134354"
                                 y3="0.02989"
                                 z3="1.669513"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.946244"
                                 y3="-0.002951"
                                 z3="1.818856"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.221077"
                                 y3="-2.306305"
                                 z3="-2.685937"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.292239"
                                 y3="2.429725"
                                 z3="-2.808445"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.134459"
                                 y3="-3.797711"
                                 z3="-0.384942"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.113902"
                                 y3="3.757211"
                                 z3="-0.437507"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.128754"
                                 y3="-1.564119"
                                 z3="1.301347"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.107863"
                                 y3="1.607121"
                                 z3="1.469093"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.171189"
                                 y3="-0.172997"
                                 z3="4.05455"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.937157"
                                 y3="-1.881039"
                                 z3="-0.344214"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.818459"
                                 y3="1.518954"
                                 z3="-0.948764"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.217967"
                                 y3="0.663115"
                                 z3="4.577917"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.40844"
                                 y3="-1.464293"
                                 z3="-3.159805"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5545,.033,-.1148;-2.3107,.0989,-.0192;-.132,-2.1549,-.8027;-.1091,2.1706,-1.1118;.0534,.0164,2.1958;-.5372,.0365,-1.006;4.2659,.0155,-.315;-3.9734,-.0333,-.4553;1.8012,-1.5024,-.8398;-1.9858,1.9198,-.4311;2.1344,.0299,1.6695;-1.9462,-.003,1.8189;-.2211,-2.3063,-2.6859;-.2922,2.4297,-2.8084;.1345,-3.7977,-.3849;.1139,3.7572,-.4375;.1288,-1.5641,1.3013;.1079,1.6071,1.4691;.1712,-.173,4.0545;-1.9372,-1.881,-.3442;1.8185,1.519,-.9488;.218,.6631,4.5779;-.4084,-1.4643,-3.1598;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29501229</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00535432</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">0.00149017</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">0.00535432</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149017</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02062526</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">0.00594988</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="2.554816"
                                 y3="0.030785"
                                 z3="-0.113668"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.310122"
                                 y3="0.096013"
                                 z3="-0.020798"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.129194"
                                 y3="-2.15818"
                                 z3="-0.801857"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.107548"
                                 y3="2.172027"
                                 z3="-1.108991"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.052025"
                                 y3="0.013048"
                                 z3="2.190902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.536256"
                                 y3="0.033988"
                                 z3="-1.000268"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266349"
                                 y3="0.012851"
                                 z3="-0.308904"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.972416"
                                 y3="-0.044079"
                                 z3="-0.45757"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.805848"
                                 y3="-1.508055"
                                 z3="-0.836285"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.989505"
                                 y3="1.917711"
                                 z3="-0.436664"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.12941"
                                 y3="0.027016"
                                 z3="1.670232"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.944132"
                                 y3="-0.006674"
                                 z3="1.818201"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.227857"
                                 y3="-2.295379"
                                 z3="-2.687535"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.288214"
                                 y3="2.430985"
                                 z3="-2.805618"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.132318"
                                 y3="-3.805014"
                                 z3="-0.398244"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.115585"
                                 y3="3.757956"
                                 z3="-0.434281"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.128895"
                                 y3="-1.573599"
                                 z3="1.301239"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10587"
                                 y3="1.606542"
                                 z3="1.468394"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.173751"
                                 y3="-0.161037"
                                 z3="4.052246"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.933528"
                                 y3="-1.884243"
                                 z3="-0.341377"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.81681"
                                 y3="1.516184"
                                 z3="-0.949016"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.221605"
                                 y3="0.681461"
                                 z3="4.565316"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.41598"
                                 y3="-1.443667"
                                 z3="-3.143752"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5548,.0308,-.1137;-2.3101,.096,-.0208;-.1292,-2.1582,-.8019;-.1075,2.172,-1.109;.052,.013,2.1909;-.5363,.034,-1.0003;4.2663,.0129,-.3089;-3.9724,-.0441,-.4576;1.8058,-1.5081,-.8363;-1.9895,1.9177,-.4367;2.1294,.027,1.6702;-1.9441,-.0067,1.8182;-.2279,-2.2954,-2.6875;-.2882,2.431,-2.8056;.1323,-3.805,-.3982;.1156,3.758,-.4343;.1289,-1.5736,1.3012;.1059,1.6065,1.4684;.1738,-.161,4.0522;-1.9335,-1.8842,-.3414;1.8168,1.5162,-.949;.2216,.6815,4.5653;-.416,-1.4437,-3.1438;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29508624</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563367</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">0.00108363</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">0.00563367</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108363</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03812125</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">0.01062505</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="2.554666"
                                 y3="0.027534"
                                 z3="-0.111772"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.304323"
                                 y3="0.094802"
                                 z3="-0.026703"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.125619"
                                 y3="-2.168389"
                                 z3="-0.790673"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.106266"
                                 y3="2.174782"
                                 z3="-1.113265"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.050542"
                                 y3="0.008077"
                                 z3="2.188052"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.546136"
                                 y3="0.032906"
                                 z3="-1.010138"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.266262"
                                 y3="0.009551"
                                 z3="-0.303813"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.962441"
                                 y3="-0.060243"
                                 z3="-0.474679"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.812345"
                                 y3="-1.516178"
                                 z3="-0.825917"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.993627"
                                 y3="1.919601"
                                 z3="-0.441959"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.124228"
                                 y3="0.023618"
                                 z3="1.671772"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.938882"
                                 y3="-0.013516"
                                 z3="1.815663"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.237014"
                                 y3="-2.273737"
                                 z3="-2.682084"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.287143"
                                 y3="2.442343"
                                 z3="-2.808224"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.133775"
                                 y3="-3.822724"
                                 z3="-0.42078"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.123048"
                                 y3="3.755875"
                                 z3="-0.430452"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.131738"
                                 y3="-1.583211"
                                 z3="1.297789"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103898"
                                 y3="1.603231"
                                 z3="1.471708"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.178627"
                                 y3="-0.147122"
                                 z3="4.05169"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.925633"
                                 y3="-1.892768"
                                 z3="-0.32894"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.808247"
                                 y3="1.506838"
                                 z3="-0.953929"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.221844"
                                 y3="0.702162"
                                 z3="4.553989"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.433607"
                                 y3="-1.406791"
                                 z3="-3.105631"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5547,.0275,-.1118;-2.3043,.0948,-.0267;-.1256,-2.1684,-.7907;-.1063,2.1748,-1.1133;.0505,.0081,2.1881;-.5461,.0329,-1.0101;4.2663,.0096,-.3038;-3.9624,-.0602,-.4747;1.8123,-1.5162,-.8259;-1.9936,1.9196,-.442;2.1242,.0236,1.6718;-1.9389,-.0135,1.8157;-.237,-2.2737,-2.6821;-.2871,2.4423,-2.8082;.1338,-3.8227,-.4208;.123,3.7559,-.4305;.1317,-1.5832,1.2978;.1039,1.6032,1.4717;.1786,-.1471,4.0517;-1.9256,-1.8928,-.3289;1.8082,1.5068,-.9539;.2218,.7022,4.554;-.4336,-1.4068,-3.1056;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29513969</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459542</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">0.00088194</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">0.00459542</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088194</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03195472</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">0.00785595</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="2.553729"
                                 y3="0.025444"
                                 z3="-0.111965"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.299079"
                                 y3="0.094969"
                                 z3="-0.031293"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.124918"
                                 y3="-2.178244"
                                 z3="-0.777766"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.107182"
                                 y3="2.177169"
                                 z3="-1.118726"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.049978"
                                 y3="0.005455"
                                 z3="2.187514"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.552531"
                                 y3="0.033565"
                                 z3="-1.018563"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.265158"
                                 y3="0.00921"
                                 z3="-0.306424"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.952894"
                                 y3="-0.065534"
                                 z3="-0.492742"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.815029"
                                 y3="-1.522138"
                                 z3="-0.816989"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.994467"
                                 y3="1.921483"
                                 z3="-0.443063"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.123357"
                                 y3="0.02224"
                                 z3="1.671456"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.936517"
                                 y3="-0.018336"
                                 z3="1.813633"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.235333"
                                 y3="-2.256749"
                                 z3="-2.673899"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.290222"
                                 y3="2.45161"
                                 z3="-2.812362"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.129736"
                                 y3="-3.838516"
                                 z3="-0.434247"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.124969"
                                 y3="3.755017"
                                 z3="-0.429575"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.134811"
                                 y3="-1.588945"
                                 z3="1.296892"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103494"
                                 y3="1.60042"
                                 z3="1.473214"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.18288"
                                 y3="-0.140796"
                                 z3="4.050068"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.922095"
                                 y3="-1.899144"
                                 z3="-0.321036"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.799851"
                                 y3="1.498924"
                                 z3="-0.959629"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.221168"
                                 y3="0.709558"
                                 z3="4.550882"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.440391"
                                 y3="-1.380023"
                                 z3="-3.073676"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5537,.0254,-.112;-2.2991,.095,-.0313;-.1249,-2.1782,-.7778;-.1072,2.1772,-1.1187;.05,.0055,2.1875;-.5525,.0336,-1.0186;4.2652,.0092,-.3064;-3.9529,-.0655,-.4927;1.815,-1.5221,-.817;-1.9945,1.9215,-.4431;2.1234,.0222,1.6715;-1.9365,-.0183,1.8136;-.2353,-2.2567,-2.6739;-.2902,2.4516,-2.8124;.1297,-3.8385,-.4342;.125,3.755,-.4296;.1348,-1.5889,1.2969;.1035,1.6004,1.4732;.1829,-.1408,4.0501;-1.9221,-1.8991,-.321;1.7999,1.4989,-.9596;.2212,.7096,4.5509;-.4404,-1.38,-3.0737;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29517701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00319333</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">0.00086976</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">0.00319333</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086976</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03283645</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">0.00846861</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="2.550502"
                                 y3="0.023624"
                                 z3="-0.114545"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.29537"
                                 y3="0.097451"
                                 z3="-0.035661"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.126611"
                                 y3="-2.189336"
                                 z3="-0.759291"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.109792"
                                 y3="2.179775"
                                 z3="-1.125804"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.048792"
                                 y3="0.005376"
                                 z3="2.187632"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.558666"
                                 y3="0.035351"
                                 z3="-1.024293"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.261841"
                                 y3="0.010274"
                                 z3="-0.313521"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.944359"
                                 y3="-0.065815"
                                 z3="-0.513614"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.815653"
                                 y3="-1.528832"
                                 z3="-0.80697"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.993549"
                                 y3="1.924198"
                                 z3="-0.441165"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.122999"
                                 y3="0.022475"
                                 z3="1.668768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.93613"
                                 y3="-0.022969"
                                 z3="1.811752"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.220978"
                                 y3="-2.238763"
                                 z3="-2.659403"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.297527"
                                 y3="2.460419"
                                 z3="-2.817861"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.119099"
                                 y3="-3.856314"
                                 z3="-0.445448"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.124299"
                                 y3="3.754918"
                                 z3="-0.431355"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138713"
                                 y3="-1.592749"
                                 z3="1.297266"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103526"
                                 y3="1.598642"
                                 z3="1.473392"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.188197"
                                 y3="-0.140637"
                                 z3="4.04673"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.923063"
                                 y3="-1.904146"
                                 z3="-0.316051"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.790884"
                                 y3="1.491305"
                                 z3="-0.968642"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.224722"
                                 y3="0.708061"
                                 z3="4.550626"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.434652"
                                 y3="-1.355668"
                                 z3="-3.04084"/>
                        </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 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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5505,.0236,-.1145;-2.2954,.0975,-.0357;-.1266,-2.1893,-.7593;-.1098,2.1798,-1.1258;.0488,.0054,2.1876;-.5587,.0354,-1.0243;4.2618,.0103,-.3135;-3.9444,-.0658,-.5136;1.8157,-1.5288,-.807;-1.9935,1.9242,-.4412;2.123,.0225,1.6688;-1.9361,-.023,1.8118;-.221,-2.2388,-2.6594;-.2975,2.4604,-2.8179;.1191,-3.8563,-.4454;.1243,3.7549,-.4314;.1387,-1.5927,1.2973;.1035,1.5986,1.4734;.1882,-.1406,4.0467;-1.9231,-1.9041,-.3161;1.7909,1.4913,-.9686;.2247,.7081,4.5506;-.4347,-1.3557,-3.0408;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29523871</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00231365</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">0.00080137</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">0.00231365</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080137</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01859652</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">0.00594648</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="2.547387"
                                 y3="0.022597"
                                 z3="-0.118234"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.297111"
                                 y3="0.099349"
                                 z3="-0.03789"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.127724"
                                 y3="-2.196169"
                                 z3="-0.747145"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.11141"
                                 y3="2.181219"
                                 z3="-1.127162"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.046366"
                                 y3="0.006991"
                                 z3="2.184339"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.559146"
                                 y3="0.035627"
                                 z3="-1.016679"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.259043"
                                 y3="0.010196"
                                 z3="-0.31547"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.943723"
                                 y3="-0.067662"
                                 z3="-0.523379"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.817746"
                                 y3="-1.535089"
                                 z3="-0.801904"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.994085"
                                 y3="1.925201"
                                 z3="-0.440429"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.119624"
                                 y3="0.023803"
                                 z3="1.665213"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.936716"
                                 y3="-0.02651"
                                 z3="1.810382"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.208374"
                                 y3="-2.226421"
                                 z3="-2.647794"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.302433"
                                 y3="2.461547"
                                 z3="-2.818883"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.106414"
                                 y3="-3.868431"
                                 z3="-0.453497"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.123273"
                                 y3="3.756193"
                                 z3="-0.432858"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139225"
                                 y3="-1.596718"
                                 z3="1.297703"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.100962"
                                 y3="1.600811"
                                 z3="1.472038"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.192573"
                                 y3="-0.141182"
                                 z3="4.041956"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.926489"
                                 y3="-1.905047"
                                 z3="-0.317205"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.788371"
                                 y3="1.489833"
                                 z3="-0.975618"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.235149"
                                 y3="0.706906"
                                 z3="4.546465"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.420393"
                                 y3="-1.340405"
                                 z3="-3.022243"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5474,.0226,-.1182;-2.2971,.0993,-.0379;-.1277,-2.1962,-.7471;-.1114,2.1812,-1.1272;.0464,.007,2.1843;-.5591,.0356,-1.0167;4.259,.0102,-.3155;-3.9437,-.0677,-.5234;1.8177,-1.5351,-.8019;-1.9941,1.9252,-.4404;2.1196,.0238,1.6652;-1.9367,-.0265,1.8104;-.2084,-2.2264,-2.6478;-.3024,2.4615,-2.8189;.1064,-3.8684,-.4535;.1233,3.7562,-.4329;.1392,-1.5967,1.2977;.101,1.6008,1.472;.1926,-.1412,4.042;-1.9265,-1.905,-.3172;1.7884,1.4898,-.9756;.2351,.7069,4.5465;-.4204,-1.3404,-3.0222;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29529362</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236089</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">0.00073355</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">0.00236089</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073355</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01857398</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">0.00607813</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="2.544897"
                                 y3="0.021634"
                                 z3="-0.123217"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.300038"
                                 y3="0.10154"
                                 z3="-0.040539"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.128219"
                                 y3="-2.203414"
                                 z3="-0.734722"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.113141"
                                 y3="2.181962"
                                 z3="-1.127966"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.043577"
                                 y3="0.009405"
                                 z3="2.179866"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.559931"
                                 y3="0.035931"
                                 z3="-1.008776"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.256931"
                                 y3="0.008975"
                                 z3="-0.316159"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.944737"
                                 y3="-0.071168"
                                 z3="-0.53171"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.821132"
                                 y3="-1.541409"
                                 z3="-0.798328"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.995582"
                                 y3="1.927219"
                                 z3="-0.439317"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.115176"
                                 y3="0.026447"
                                 z3="1.660696"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.936193"
                                 y3="-0.030023"
                                 z3="1.808487"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.199259"
                                 y3="-2.214485"
                                 z3="-2.635123"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.308349"
                                 y3="2.460964"
                                 z3="-2.819379"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.094381"
                                 y3="-3.880367"
                                 z3="-0.460547"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.125024"
                                 y3="3.756852"
                                 z3="-0.434831"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138984"
                                 y3="-1.599763"
                                 z3="1.29596"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.096954"
                                 y3="1.605078"
                                 z3="1.471986"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.195354"
                                 y3="-0.142744"
                                 z3="4.037205"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.929283"
                                 y3="-1.905432"
                                 z3="-0.317993"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.787433"
                                 y3="1.489845"
                                 z3="-0.983263"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.246062"
                                 y3="0.704111"
                                 z3="4.543041"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.402642"
                                 y3="-1.324517"
                                 z3="-3.003669"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5449,.0216,-.1232;-2.3,.1015,-.0405;-.1282,-2.2034,-.7347;-.1131,2.182,-1.128;.0436,.0094,2.1799;-.5599,.0359,-1.0088;4.2569,.009,-.3162;-3.9447,-.0712,-.5317;1.8211,-1.5414,-.7983;-1.9956,1.9272,-.4393;2.1152,.0264,1.6607;-1.9362,-.03,1.8085;-.1993,-2.2145,-2.6351;-.3083,2.461,-2.8194;.0944,-3.8804,-.4605;.125,3.7569,-.4348;.139,-1.5998,1.296;.097,1.6051,1.472;.1954,-.1427,4.0372;-1.9293,-1.9054,-.318;1.7874,1.4898,-.9833;.2461,.7041,4.543;-.4026,-1.3245,-3.0037;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29532489</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276214</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">0.00076763</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">0.00276214</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076763</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01686397</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">0.00330706</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="2.5445"
                                 y3="0.021902"
                                 z3="-0.127017"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.303481"
                                 y3="0.102959"
                                 z3="-0.04128"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.129087"
                                 y3="-2.206245"
                                 z3="-0.728839"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.115012"
                                 y3="2.181791"
                                 z3="-1.127213"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.04249"
                                 y3="0.011727"
                                 z3="2.177551"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.559963"
                                 y3="0.037562"
                                 z3="-1.002939"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.256717"
                                 y3="0.008841"
                                 z3="-0.317631"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.947794"
                                 y3="-0.069633"
                                 z3="-0.533762"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.822442"
                                 y3="-1.542494"
                                 z3="-0.79878"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.99773"
                                 y3="1.929111"
                                 z3="-0.437969"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.113095"
                                 y3="0.028969"
                                 z3="1.657186"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.936068"
                                 y3="-0.030454"
                                 z3="1.807715"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.194547"
                                 y3="-2.214255"
                                 z3="-2.629908"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.312628"
                                 y3="2.459018"
                                 z3="-2.818659"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.086964"
                                 y3="-3.884544"
                                 z3="-0.458477"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.126766"
                                 y3="3.757083"
                                 z3="-0.435973"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138651"
                                 y3="-1.599846"
                                 z3="1.293853"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094973"
                                 y3="1.608796"
                                 z3="1.473301"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.19573"
                                 y3="-0.145894"
                                 z3="4.034542"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.931293"
                                 y3="-1.904074"
                                 z3="-0.319478"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.787642"
                                 y3="1.491512"
                                 z3="-0.986237"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.251943"
                                 y3="0.698064"
                                 z3="4.544603"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.385778"
                                 y3="-1.323256"
                                 z3="-3.002886"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5445,.0219,-.127;-2.3035,.103,-.0413;-.1291,-2.2062,-.7288;-.115,2.1818,-1.1272;.0425,.0117,2.1776;-.56,.0376,-1.0029;4.2567,.0088,-.3176;-3.9478,-.0696,-.5338;1.8224,-1.5425,-.7988;-1.9977,1.9291,-.438;2.1131,.029,1.6572;-1.9361,-.0305,1.8077;-.1945,-2.2143,-2.6299;-.3126,2.459,-2.8187;.087,-3.8845,-.4585;.1268,3.7571,-.436;.1387,-1.5998,1.2939;.095,1.6088,1.4733;.1957,-.1459,4.0345;-1.9313,-1.9041,-.3195;1.7876,1.4915,-.9862;.2519,.6981,4.5446;-.3858,-1.3233,-3.0029;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29537035</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226824</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">0.00067104</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">0.00226824</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067104</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01863290</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">0.00350709</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="2.545463"
                                 y3="0.021634"
                                 z3="-0.131809"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306091"
                                 y3="0.103853"
                                 z3="-0.042559"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.129481"
                                 y3="-2.210702"
                                 z3="-0.722093"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.117251"
                                 y3="2.181195"
                                 z3="-1.12615"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.042157"
                                 y3="0.013221"
                                 z3="2.174893"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.560159"
                                 y3="0.040191"
                                 z3="-1.000111"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.25798"
                                 y3="0.008512"
                                 z3="-0.32017"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.949767"
                                 y3="-0.068644"
                                 z3="-0.536525"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.824208"
                                 y3="-1.543216"
                                 z3="-0.800286"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.000992"
                                 y3="1.931259"
                                 z3="-0.436269"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.110424"
                                 y3="0.031511"
                                 z3="1.652378"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.93393"
                                 y3="-0.031191"
                                 z3="1.8065"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.195212"
                                 y3="-2.213808"
                                 z3="-2.625002"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.317818"
                                 y3="2.458415"
                                 z3="-2.817238"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.080036"
                                 y3="-3.889999"
                                 z3="-0.454674"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130133"
                                 y3="3.756042"
                                 z3="-0.435325"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138976"
                                 y3="-1.600631"
                                 z3="1.289505"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.09357"
                                 y3="1.612818"
                                 z3="1.477559"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.193758"
                                 y3="-0.147515"
                                 z3="4.031513"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.931624"
                                 y3="-1.903383"
                                 z3="-0.318495"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78729"
                                 y3="1.492285"
                                 z3="-0.988869"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.254006"
                                 y3="0.694135"
                                 z3="4.544823"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.367146"
                                 y3="-1.319342"
                                 z3="-2.999892"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoO3O1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5455,.0216,-.1318;-2.3061,.1039,-.0426;-.1295,-2.2107,-.7221;-.1173,2.1812,-1.1261;.0422,.0132,2.1749;-.5602,.0402,-1.0001;4.258,.0085,-.3202;-3.9498,-.0686,-.5365;1.8242,-1.5432,-.8003;-2.001,1.9313,-.4363;2.1104,.0315,1.6524;-1.9339,-.0312,1.8065;-.1952,-2.2138,-2.625;-.3178,2.4584,-2.8172;.08,-3.89,-.4547;.1301,3.756,-.4353;.139,-1.6006,1.2895;.0936,1.6128,1.4776;.1938,-.1475,4.0315;-1.9316,-1.9034,-.3185;1.7873,1.4923,-.9889;.254,.6941,4.5448;-.3671,-1.3193,-2.9999;/R:/0/N:1,5,4,2,3,7,19,18,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(9,10)/CRV:6.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29540710</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182981</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">0.00050612</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">0.00182981</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050612</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01402351</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">0.00266272</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="2.546614"
                                 y3="0.02083"
                                 z3="-0.135306"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306828"
                                 y3="0.104133"
                                 z3="-0.042856"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.130461"
                                 y3="-2.212611"
                                 z3="-0.7192"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118756"
                                 y3="2.180735"
                                 z3="-1.124962"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.043609"
                                 y3="0.012798"
                                 z3="2.174023"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.560391"
                                 y3="0.043325"
                                 z3="-1.001356"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.25934"
                                 y3="0.008488"
                                 z3="-0.324874"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.950859"
                                 y3="-0.066241"
                                 z3="-0.53628"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.82356"
                                 y3="-1.542714"
                                 z3="-0.802947"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.002976"
                                 y3="1.93207"
                                 z3="-0.434459"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.109422"
                                 y3="0.031283"
                                 z3="1.64843"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.931745"
                                 y3="-0.031326"
                                 z3="1.806019"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.196212"
                                 y3="-2.216699"
                                 z3="-2.623432"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.320684"
                                 y3="2.460806"
                                 z3="-2.815439"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.077293"
                                 y3="-3.891277"
                                 z3="-0.448444"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130991"
                                 y3="3.754462"
                                 z3="-0.431798"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140939"
                                 y3="-1.601648"
                                 z3="1.286589"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094534"
                                 y3="1.614706"
                                 z3="1.482536"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.191332"
                                 y3="-0.147133"
                                 z3="4.029703"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.932545"
                                 y3="-1.902417"
                                 z3="-0.317391"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78627"
                                 y3="1.491524"
                                 z3="-0.989122"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.249202"
                                 y3="0.694253"
                                 z3="4.543861"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.353122"
                                 y3="-1.320705"
                                 z3="-3.00159"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5466,.0208,-.1353;-2.3068,.1041,-.0429;-.1305,-2.2126,-.7192;-.1188,2.1807,-1.125;.0436,.0128,2.174;-.5604,.0433,-1.0014;4.2593,.0085,-.3249;-3.9509,-.0662,-.5363;1.8236,-1.5427,-.8029;-2.003,1.9321,-.4345;2.1094,.0313,1.6484;-1.9317,-.0313,1.806;-.1962,-2.2167,-2.6234;-.3207,2.4608,-2.8154;.0773,-3.8913,-.4484;.131,3.7545,-.4318;.1409,-1.6016,1.2866;.0945,1.6147,1.4825;.1913,-.1471,4.0297;-1.9325,-1.9024,-.3174;1.7863,1.4915,-.9891;.2492,.6943,4.5439;-.3531,-1.3207,-3.0016;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29542783</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144199</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">0.00036989</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">0.00144199</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036989</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00838404</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">0.00202355</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="2.546734"
                                 y3="0.019457"
                                 z3="-0.137937"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306606"
                                 y3="0.103905"
                                 z3="-0.043132"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.130937"
                                 y3="-2.214688"
                                 z3="-0.716732"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119347"
                                 y3="2.180523"
                                 z3="-1.124399"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.044825"
                                 y3="0.012214"
                                 z3="2.172804"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.560072"
                                 y3="0.044669"
                                 z3="-1.001176"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.259498"
                                 y3="0.007686"
                                 z3="-0.328037"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.950833"
                                 y3="-0.066475"
                                 z3="-0.536061"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.823056"
                                 y3="-1.544232"
                                 z3="-0.804364"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.003787"
                                 y3="1.931762"
                                 z3="-0.433523"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108127"
                                 y3="0.030197"
                                 z3="1.645562"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.929705"
                                 y3="-0.032378"
                                 z3="1.805582"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.195953"
                                 y3="-2.214746"
                                 z3="-2.621439"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.322015"
                                 y3="2.463078"
                                 z3="-2.814362"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.075227"
                                 y3="-3.893582"
                                 z3="-0.447022"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130501"
                                 y3="3.753266"
                                 z3="-0.428854"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.142328"
                                 y3="-1.603821"
                                 z3="1.285463"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095135"
                                 y3="1.615743"
                                 z3="1.485353"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.190149"
                                 y3="-0.145123"
                                 z3="4.028246"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.933326"
                                 y3="-1.902175"
                                 z3="-0.317153"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.785421"
                                 y3="1.489875"
                                 z3="-0.990354"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.244848"
                                 y3="0.69784"
                                 z3="4.540251"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.344738"
                                 y3="-1.316354"
                                 z3="-2.997013"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5467,.0195,-.1379;-2.3066,.1039,-.0431;-.1309,-2.2147,-.7167;-.1193,2.1805,-1.1244;.0448,.0122,2.1728;-.5601,.0447,-1.0012;4.2595,.0077,-.328;-3.9508,-.0665,-.5361;1.8231,-1.5442,-.8044;-2.0038,1.9318,-.4335;2.1081,.0302,1.6456;-1.9297,-.0324,1.8056;-.196,-2.2147,-2.6214;-.322,2.4631,-2.8144;.0752,-3.8936,-.447;.1305,3.7533,-.4289;.1423,-1.6038,1.2855;.0951,1.6157,1.4854;.1901,-.1451,4.0282;-1.9333,-1.9022,-.3172;1.7854,1.4899,-.9904;.2448,.6978,4.5403;-.3447,-1.3164,-2.997;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29542454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131548</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">0.00033685</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">0.00131548</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033685</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00872393</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">0.00211871</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="2.546124"
                                 y3="0.018099"
                                 z3="-0.140524"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306667"
                                 y3="0.103545"
                                 z3="-0.042646"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.131608"
                                 y3="-2.21592"
                                 z3="-0.715097"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119615"
                                 y3="2.180443"
                                 z3="-1.123776"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.046479"
                                 y3="0.011738"
                                 z3="2.171539"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.558379"
                                 y3="0.045628"
                                 z3="-0.998259"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.258826"
                                 y3="0.00657"
                                 z3="-0.330657"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.95167"
                                 y3="-0.066824"
                                 z3="-0.533548"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.822403"
                                 y3="-1.546172"
                                 z3="-0.806091"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.004413"
                                 y3="1.930913"
                                 z3="-0.433234"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.106577"
                                 y3="0.028531"
                                 z3="1.643034"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.927705"
                                 y3="-0.033742"
                                 z3="1.805533"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.193702"
                                 y3="-2.213015"
                                 z3="-2.619826"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.32236"
                                 y3="2.465552"
                                 z3="-2.813269"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.072391"
                                 y3="-3.895178"
                                 z3="-0.445914"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.128548"
                                 y3="3.752162"
                                 z3="-0.425325"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.142933"
                                 y3="-1.606648"
                                 z3="1.285368"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095437"
                                 y3="1.616653"
                                 z3="1.487588"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.190603"
                                 y3="-0.142706"
                                 z3="4.027276"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.934841"
                                 y3="-1.901015"
                                 z3="-0.319146"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784926"
                                 y3="1.488689"
                                 z3="-0.99183"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.240256"
                                 y3="0.702817"
                                 z3="4.535502"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.336014"
                                 y3="-1.31348"
                                 z3="-2.994995"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5461,.0181,-.1405;-2.3067,.1035,-.0426;-.1316,-2.2159,-.7151;-.1196,2.1804,-1.1238;.0465,.0117,2.1715;-.5584,.0456,-.9983;4.2588,.0066,-.3307;-3.9517,-.0668,-.5335;1.8224,-1.5462,-.8061;-2.0044,1.9309,-.4332;2.1066,.0285,1.643;-1.9277,-.0337,1.8055;-.1937,-2.213,-2.6198;-.3224,2.4656,-2.8133;.0724,-3.8952,-.4459;.1285,3.7522,-.4253;.1429,-1.6066,1.2854;.0954,1.6167,1.4876;.1906,-.1427,4.0273;-1.9348,-1.901,-.3191;1.7849,1.4887,-.9918;.2403,.7028,4.5355;-.336,-1.3135,-2.995;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29542584</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122639</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">0.00029619</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">0.00122639</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029619</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00763460</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">0.00156091</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="2.545257"
                                 y3="0.017666"
                                 z3="-0.142512"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307208"
                                 y3="0.103532"
                                 z3="-0.041828"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.132364"
                                 y3="-2.216357"
                                 z3="-0.713695"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.120052"
                                 y3="2.180206"
                                 z3="-1.124161"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.048015"
                                 y3="0.011868"
                                 z3="2.17105"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.557097"
                                 y3="0.046455"
                                 z3="-0.995186"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.257879"
                                 y3="0.005887"
                                 z3="-0.332378"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.953041"
                                 y3="-0.065886"
                                 z3="-0.53065"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.821953"
                                 y3="-1.546983"
                                 z3="-0.80719"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.004924"
                                 y3="1.930732"
                                 z3="-0.433285"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.105638"
                                 y3="0.027638"
                                 z3="1.64151"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.926531"
                                 y3="-0.034499"
                                 z3="1.805734"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.190506"
                                 y3="-2.212628"
                                 z3="-2.618333"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.322883"
                                 y3="2.466863"
                                 z3="-2.813411"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070293"
                                 y3="-3.895765"
                                 z3="-0.444434"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.127289"
                                 y3="3.751249"
                                 z3="-0.423812"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.142301"
                                 y3="-1.608247"
                                 z3="1.285474"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095228"
                                 y3="1.617576"
                                 z3="1.4893"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.191748"
                                 y3="-0.142493"
                                 z3="4.027105"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.936538"
                                 y3="-1.899586"
                                 z3="-0.322046"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784754"
                                 y3="1.488689"
                                 z3="-0.993415"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.237698"
                                 y3="0.704174"
                                 z3="4.533705"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.328379"
                                 y3="-1.313454"
                                 z3="-2.995839"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5453,.0177,-.1425;-2.3072,.1035,-.0418;-.1324,-2.2164,-.7137;-.1201,2.1802,-1.1242;.048,.0119,2.1711;-.5571,.0465,-.9952;4.2579,.0059,-.3324;-3.953,-.0659,-.5306;1.822,-1.547,-.8072;-2.0049,1.9307,-.4333;2.1056,.0276,1.6415;-1.9265,-.0345,1.8057;-.1905,-2.2126,-2.6183;-.3229,2.4669,-2.8134;.0703,-3.8958,-.4444;.1273,3.7512,-.4238;.1423,-1.6082,1.2855;.0952,1.6176,1.4893;.1917,-.1425,4.0271;-1.9365,-1.8996,-.322;1.7848,1.4887,-.9934;.2377,.7042,4.5337;-.3284,-1.3135,-2.9958;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29543085</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121478</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">0.00028742</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">0.00121478</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028742</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00551740</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">0.00152192</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="2.54417"
                                 y3="0.018157"
                                 z3="-0.144089"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307519"
                                 y3="0.103655"
                                 z3="-0.040896"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.1330"
                                 y3="-2.216863"
                                 z3="-0.712071"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.120881"
                                 y3="2.179558"
                                 z3="-1.126679"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.049804"
                                 y3="0.012758"
                                 z3="2.171272"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.556106"
                                 y3="0.047036"
                                 z3="-0.992967"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.256687"
                                 y3="0.005597"
                                 z3="-0.333473"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.954196"
                                 y3="-0.063825"
                                 z3="-0.527678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.82188"
                                 y3="-1.546912"
                                 z3="-0.807225"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005116"
                                 y3="1.931116"
                                 z3="-0.434241"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.10504"
                                 y3="0.02765"
                                 z3="1.640884"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.925864"
                                 y3="-0.034516"
                                 z3="1.805908"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.187302"
                                 y3="-2.211785"
                                 z3="-2.616626"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.323733"
                                 y3="2.466423"
                                 z3="-2.815988"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.069668"
                                 y3="-3.896405"
                                 z3="-0.443567"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.127061"
                                 y3="3.750348"
                                 z3="-0.425818"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140383"
                                 y3="-1.608552"
                                 z3="1.285426"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094427"
                                 y3="1.618906"
                                 z3="1.491088"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.192308"
                                 y3="-0.14486"
                                 z3="4.027715"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.938005"
                                 y3="-1.8985"
                                 z3="-0.325158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.78476"
                                 y3="1.489454"
                                 z3="-0.995759"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.236924"
                                 y3="0.700798"
                                 z3="4.536454"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.322862"
                                 y3="-1.312599"
                                 z3="-2.994808"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5442,.0182,-.1441;-2.3075,.1037,-.0409;-.133,-2.2169,-.7121;-.1209,2.1796,-1.1267;.0498,.0128,2.1713;-.5561,.047,-.993;4.2567,.0056,-.3335;-3.9542,-.0638,-.5277;1.8219,-1.5469,-.8072;-2.0051,1.9311,-.4342;2.105,.0277,1.6409;-1.9259,-.0345,1.8059;-.1873,-2.2118,-2.6166;-.3237,2.4664,-2.816;.0697,-3.8964,-.4436;.1271,3.7503,-.4258;.1404,-1.6086,1.2854;.0944,1.6189,1.4911;.1923,-.1449,4.0277;-1.938,-1.8985,-.3252;1.7848,1.4895,-.9958;.2369,.7008,4.5365;-.3229,-1.3126,-2.9948;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29543455</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121448</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">0.00029140</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">0.00121448</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00872941</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">0.00263766</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="2.542497"
                                 y3="0.019287"
                                 z3="-0.146511"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307782"
                                 y3="0.103773"
                                 z3="-0.038849"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.134027"
                                 y3="-2.217352"
                                 z3="-0.709818"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.122271"
                                 y3="2.178363"
                                 z3="-1.131399"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.053612"
                                 y3="0.013762"
                                 z3="2.171763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.553374"
                                 y3="0.048274"
                                 z3="-0.988934"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.254855"
                                 y3="0.005498"
                                 z3="-0.335121"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.956315"
                                 y3="-0.060132"
                                 z3="-0.520711"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.822143"
                                 y3="-1.546378"
                                 z3="-0.807125"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005624"
                                 y3="1.931402"
                                 z3="-0.436934"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.103369"
                                 y3="0.02728"
                                 z3="1.639994"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.924351"
                                 y3="-0.034359"
                                 z3="1.806288"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.183016"
                                 y3="-2.210821"
                                 z3="-2.614447"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.324751"
                                 y3="2.46543"
                                 z3="-2.820816"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.068809"
                                 y3="-3.897012"
                                 z3="-0.442061"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.126805"
                                 y3="3.748666"
                                 z3="-0.429574"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13741"
                                 y3="-1.60941"
                                 z3="1.284936"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093146"
                                 y3="1.621137"
                                 z3="1.495522"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.192736"
                                 y3="-0.148829"
                                 z3="4.028518"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.940475"
                                 y3="-1.896521"
                                 z3="-0.330278"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784881"
                                 y3="1.490874"
                                 z3="-0.999357"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.234384"
                                 y3="0.695173"
                                 z3="4.540412"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.314133"
                                 y3="-1.311465"
                                 z3="-2.993794"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5425,.0193,-.1465;-2.3078,.1038,-.0388;-.134,-2.2174,-.7098;-.1223,2.1784,-1.1314;.0536,.0138,2.1718;-.5534,.0483,-.9889;4.2549,.0055,-.3351;-3.9563,-.0601,-.5207;1.8221,-1.5464,-.8071;-2.0056,1.9314,-.4369;2.1034,.0273,1.64;-1.9244,-.0344,1.8063;-.183,-2.2108,-2.6144;-.3248,2.4654,-2.8208;.0688,-3.897,-.4421;.1268,3.7487,-.4296;.1374,-1.6094,1.2849;.0931,1.6211,1.4955;.1927,-.1488,4.0285;-1.9405,-1.8965,-.3303;1.7849,1.4909,-.9994;.2344,.6952,4.5404;-.3141,-1.3115,-2.9938;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29544013</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122824</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">0.00041343</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">0.00122824</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041343</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00799344</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">0.00262682</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="2.541131"
                                 y3="0.020012"
                                 z3="-0.149094"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307437"
                                 y3="0.103829"
                                 z3="-0.036918"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.134969"
                                 y3="-2.218476"
                                 z3="-0.707039"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.123584"
                                 y3="2.177229"
                                 z3="-1.136152"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.057902"
                                 y3="0.013926"
                                 z3="2.171815"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.550207"
                                 y3="0.049585"
                                 z3="-0.985168"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.253368"
                                 y3="0.005549"
                                 z3="-0.337285"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.957794"
                                 y3="-0.057368"
                                 z3="-0.513669"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.822837"
                                 y3="-1.546601"
                                 z3="-0.806597"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.006148"
                                 y3="1.931269"
                                 z3="-0.439992"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.101014"
                                 y3="0.026526"
                                 z3="1.638672"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.922233"
                                 y3="-0.034744"
                                 z3="1.806448"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.179665"
                                 y3="-2.208119"
                                 z3="-2.612062"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.325876"
                                 y3="2.464733"
                                 z3="-2.825558"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.067388"
                                 y3="-3.898609"
                                 z3="-0.442167"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.126917"
                                 y3="3.746862"
                                 z3="-0.433069"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13583"
                                 y3="-1.611373"
                                 z3="1.283953"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.092205"
                                 y3="1.623209"
                                 z3="1.501211"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.192193"
                                 y3="-0.151431"
                                 z3="4.028463"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.942616"
                                 y3="-1.895119"
                                 z3="-0.333941"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784681"
                                 y3="1.491286"
                                 z3="-1.003002"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.229733"
                                 y3="0.691626"
                                 z3="4.542096"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.306139"
                                 y3="-1.30716"
                                 z3="-2.989243"/>
                        </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 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" 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 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5411,.02,-.1491;-2.3074,.1038,-.0369;-.135,-2.2185,-.707;-.1236,2.1772,-1.1362;.0579,.0139,2.1718;-.5502,.0496,-.9852;4.2534,.0055,-.3373;-3.9578,-.0574,-.5137;1.8228,-1.5466,-.8066;-2.0061,1.9313,-.44;2.101,.0265,1.6387;-1.9222,-.0347,1.8064;-.1797,-2.2081,-2.6121;-.3259,2.4647,-2.8256;.0674,-3.8986,-.4422;.1269,3.7469,-.4331;.1358,-1.6114,1.284;.0922,1.6232,1.5012;.1922,-.1514,4.0285;-1.9426,-1.8951,-.3339;1.7847,1.4913,-1.003;.2297,.6916,4.5421;-.3061,-1.3072,-2.9892;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29543153</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153455</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">0.00044930</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">0.00153455</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044930</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01171702</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">0.00428981</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="2.539503"
                                 y3="0.021504"
                                 z3="-0.152833"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.307162"
                                 y3="0.104515"
                                 z3="-0.034003"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.13661"
                                 y3="-2.22007"
                                 z3="-0.702424"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.125932"
                                 y3="2.175317"
                                 z3="-1.143842"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.064475"
                                 y3="0.014453"
                                 z3="2.17179"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.545013"
                                 y3="0.051516"
                                 z3="-0.97897"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.251644"
                                 y3="0.006672"
                                 z3="-0.340461"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.960102"
                                 y3="-0.05256"
                                 z3="-0.503125"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.824469"
                                 y3="-1.546798"
                                 z3="-0.805308"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.006916"
                                 y3="1.931246"
                                 z3="-0.44502"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.097041"
                                 y3="0.026455"
                                 z3="1.636681"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.919566"
                                 y3="-0.034754"
                                 z3="1.806424"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.174448"
                                 y3="-2.203839"
                                 z3="-2.608524"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.328294"
                                 y3="2.461341"
                                 z3="-2.833545"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.06418"
                                 y3="-3.901201"
                                 z3="-0.443115"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.128009"
                                 y3="3.744629"
                                 z3="-0.440887"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13459"
                                 y3="-1.613658"
                                 z3="1.281874"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.090418"
                                 y3="1.627127"
                                 z3="1.510978"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.190658"
                                 y3="-0.157149"
                                 z3="4.027584"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.945746"
                                 y3="-1.893272"
                                 z3="-0.338135"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.784558"
                                 y3="1.491887"
                                 z3="-1.008092"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.223197"
                                 y3="0.683293"
                                 z3="4.545666"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.294422"
                                 y3="-1.300014"
                                 z3="-2.98101"/>
                        </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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5395,.0215,-.1528;-2.3072,.1045,-.034;-.1366,-2.2201,-.7024;-.1259,2.1753,-1.1438;.0645,.0145,2.1718;-.545,.0515,-.979;4.2516,.0067,-.3405;-3.9601,-.0526,-.5031;1.8245,-1.5468,-.8053;-2.0069,1.9312,-.445;2.097,.0265,1.6367;-1.9196,-.0348,1.8064;-.1744,-2.2038,-2.6085;-.3283,2.4613,-2.8335;.0642,-3.9012,-.4431;.128,3.7446,-.4409;.1346,-1.6137,1.2819;.0904,1.6271,1.511;.1907,-.1571,4.0276;-1.9457,-1.8933,-.3381;1.7846,1.4919,-1.0081;.2232,.6833,4.5457;-.2944,-1.3,-2.981;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">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">-6.29540842</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202079</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">0.00046663</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">0.00202079</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046663</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00748646</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">0.00283673</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="2.540066"
                                 y3="0.022155"
                                 z3="-0.153482"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306092"
                                 y3="0.105205"
                                 z3="-0.032382"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.13697"
                                 y3="-2.220188"
                                 z3="-0.701404"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.126672"
                                 y3="2.173859"
                                 z3="-1.148738"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.0687"
                                 y3="0.013975"
                                 z3="2.171927"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.542087"
                                 y3="0.051529"
                                 z3="-0.976916"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.252231"
                                 y3="0.00822"
                                 z3="-0.341335"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.960511"
                                 y3="-0.051703"
                                 z3="-0.496425"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.826716"
                                 y3="-1.547052"
                                 z3="-0.803676"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.006397"
                                 y3="1.930893"
                                 z3="-0.44848"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.095211"
                                 y3="0.027207"
                                 z3="1.636722"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918276"
                                 y3="-0.034429"
                                 z3="1.806022"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.174704"
                                 y3="-2.199405"
                                 z3="-2.608299"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.329299"
                                 y3="2.456718"
                                 z3="-2.838897"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.063874"
                                 y3="-3.902106"
                                 z3="-0.44737"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130373"
                                 y3="3.74371"
                                 z3="-0.448053"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.136235"
                                 y3="-1.614379"
                                 z3="1.280008"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.089868"
                                 y3="1.629173"
                                 z3="1.517908"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.187245"
                                 y3="-0.160001"
                                 z3="4.026805"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.94603"
                                 y3="-1.893739"
                                 z3="-0.336604"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.785099"
                                 y3="1.49101"
                                 z3="-1.00968"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.216166"
                                 y3="0.678886"
                                 z3="4.547574"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.296218"
                                 y3="-1.292898"
                                 z3="-2.973523"/>
                        </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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;s13;/rC:2.5401,.0222,-.1535;-2.3061,.1052,-.0324;-.137,-2.2202,-.7014;-.1267,2.1739,-1.1487;.0687,.014,2.1719;-.5421,.0515,-.9769;4.2522,.0082,-.3413;-3.9605,-.0517,-.4964;1.8267,-1.5471,-.8037;-2.0064,1.9309,-.4485;2.0952,.0272,1.6367;-1.9183,-.0344,1.806;-.1747,-2.1994,-2.6083;-.3293,2.4567,-2.8389;.0639,-3.9021,-.4474;.1304,3.7437,-.4481;.1362,-1.6144,1.28;.0899,1.6292,1.5179;.1872,-.16,4.0268;-1.946,-1.8937,-.3366;1.7851,1.491,-1.0097;.2162,.6789,4.5476;-.2962,-1.2929,-2.9735;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</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">-6.29538721</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148137</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">0.00036521</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">0.00148137</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036521</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00850217</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">0.00242378</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="2.542354"
                                 y3="0.022445"
                                 z3="-0.151742"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.306088"
                                 y3="0.105805"
                                 z3="-0.03139"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.136454"
                                 y3="-2.216788"
                                 z3="-0.705453"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.125913"
                                 y3="2.173125"
                                 z3="-1.148613"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.070264"
                                 y3="0.013492"
                                 z3="2.172551"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.54053"
                                 y3="0.050665"
                                 z3="-0.976285"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.254554"
                                 y3="0.009796"
                                 z3="-0.339923"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.961502"
                                 y3="-0.052558"
                                 z3="-0.491456"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.828348"
                                 y3="-1.545788"
                                 z3="-0.804745"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005554"
                                 y3="1.930562"
                                 z3="-0.449319"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.096289"
                                 y3="0.028353"
                                 z3="1.638363"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.918641"
                                 y3="-0.033247"
                                 z3="1.805789"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.179121"
                                 y3="-2.202141"
                                 z3="-2.612601"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.328043"
                                 y3="2.452849"
                                 z3="-2.839253"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.065653"
                                 y3="-3.898188"
                                 z3="-0.448032"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.131578"
                                 y3="3.744046"
                                 z3="-0.450618"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138438"
                                 y3="-1.612774"
                                 z3="1.27949"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.090321"
                                 y3="1.629752"
                                 z3="1.520687"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.183727"
                                 y3="-0.160654"
                                 z3="4.027303"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.944637"
                                 y3="-1.893617"
                                 z3="-0.334249"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.786903"
                                 y3="1.491038"
                                 z3="-1.006677"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.211306"
                                 y3="0.677857"
                                 z3="4.548695"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.30472"
                                 y3="-1.29739"
                                 z3="-2.98082"/>
                        </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 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;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;.2113,.6779,4.5487;-.3047,-1.2974,-2.9808;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.29540289</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075728</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">0.00029997</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">0.00075728</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318599</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">0.00107429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="23">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 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">11587.1735 12249.7507 14122.3055</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">45.714</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.948</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">95.891</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">177.553</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">58.541</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">60.318</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">84.484</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">90.445</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">1.900178</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="63">-78.506 -56.606 20.484 44.681 67.703 74.845 96.359 100.834 104.918 111.183 125.595 126.647 138.223 147.686 149.582 153.470 160.494 167.342 175.620 178.480 182.217 194.502 195.439 208.204 238.422 241.879 251.198 261.132 280.054 302.902 317.910 330.956 334.457 358.208 369.100 397.174 406.142 413.812 420.027 438.793 450.582 484.584 581.043 596.849 619.096 633.421 636.436 670.361 692.152 706.699 727.949 738.042 755.835 786.203 798.917 874.352 878.367 888.099 888.954 909.591 933.426 3541.167 3573.139</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="23">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.041 -0.022 -0.051 -0.041 -0.032 -0.034 -0.032 -0.028 0.010 0.063 0.042 0.227 -0.022 0.050 -0.130 0.015 -0.051 0.115 0.046 -0.082 -0.052 -0.027 -0.055 -0.103 -0.050 0.034 -0.071 -0.045 -0.052 -0.027 0.008 -0.030 -0.074 -0.001 0.032 -0.018 -0.075 -0.080 0.010 0.240 -0.354 0.175 0.034 -0.015 0.073 -0.379 0.257 -0.045 0.003 -0.035 0.041 0.038 0.029 -0.251 0.091 0.231 -0.126 -0.026 -0.056 0.033 0.067 0.149 0.195 0.185 0.291 -0.227 -0.088 -0.097 -0.028 0.008 -0.022 -0.113 -0.037 -0.014 -0.006 0.033 -0.011 0.132 0.011 -0.003 0.015 -0.024 0.016 -0.052 0.169 0.052 0.311 0.034 0.045 0.086 -0.036 0.038 -0.049 0.148 -0.126 0.010 -0.003 -0.019 -0.032 -0.179 0.054 -0.150 -0.011 -0.065 -0.017 0.092 0.351 0.147 -0.016 -0.028 0.015 -0.099 -0.068 -0.147 0.063 -0.014 0.018 0.008 -0.105 -0.010 -0.107 0.111 0.201 -0.028 -0.093 -0.075 -0.029 0.057 -0.080 0.040 0.000 -0.103 -0.104 -0.129 -0.012 0.304 0.444 0.305 0.064 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0.014 -0.133 0.101 -0.028 -0.027 -0.096 -0.021 -0.033 -0.025 0.074 0.047 -0.056 -0.009 -0.049 0.113 -0.100 0.065 0.061 -0.001 -0.032 -0.083 0.283 0.094 0.015 0.107 -0.051 -0.020 -0.034 -0.208 -0.155 -0.039 0.058 0.052 -0.052 -0.004 0.139 -0.083 -0.082 0.223 0.077 -0.014 -0.019 -0.001 0.099 -0.032 -0.029 0.074 0.538 0.110 -0.084 -0.119 0.374 0.325 0.004 -0.002 0.000 0.043 -0.001 0.026 0.013 -0.006 -0.012 -0.016 -0.001 0.051 -0.041 -0.015 -0.025 -0.046 -0.025 -0.039 0.004 0.023 -0.017 0.097 -0.014 -0.135 0.001 -0.028 0.049 0.039 0.043 0.155 -0.016 0.042 -0.008 -0.062 -0.060 0.047 -0.106 0.142 0.005 -0.142 -0.021 0.061 0.092 -0.023 -0.183 0.314 -0.036 -0.019 0.010 -0.044 0.063 -0.085 -0.086 -0.223 -0.104 0.352 0.019 0.044 -0.052 0.104 -0.022 -0.104 -0.124 -0.262 0.490 -0.193 -0.277 0.174 0.136 0.122 0.022 -0.032 -0.025 0.007 -0.056 -0.047 -0.030 0.050 -0.011 -0.008 0.058 -0.019 0.051 -0.003 -0.154 -0.028 -0.171 0.143 -0.046 -0.080 0.006 -0.009 -0.187 -0.066 0.109 -0.009 0.004 0.046 0.125 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                               size="2"
                               units="nonsi:hartree">-0.039 -0.040</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">2.432 1.904</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.01521679 0.01117502</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">50.419273 38.661952</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">11587.1735 12249.7507 14122.3055</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">45.714</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.948</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">103.283</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">184.946</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">59.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">61.521</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">88.399</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">94.360</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="2.542354"
                        y3="0.022445"
                        z3="-0.151742"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.306088"
                        y3="0.105805"
                        z3="-0.03139"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.136454"
                        y3="-2.216788"
                        z3="-0.705453"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.125913"
                        y3="2.173125"
                        z3="-1.148613"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.070264"
                        y3="0.013492"
                        z3="2.172551"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.54053"
                        y3="0.050665"
                        z3="-0.976285"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.254554"
                        y3="0.009796"
                        z3="-0.339923"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.961502"
                        y3="-0.052558"
                        z3="-0.491456"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.828348"
                        y3="-1.545788"
                        z3="-0.804745"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.005554"
                        y3="1.930562"
                        z3="-0.449319"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.096289"
                        y3="0.028353"
                        z3="1.638363"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.918641"
                        y3="-0.033247"
                        z3="1.805789"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.179121"
                        y3="-2.202141"
                        z3="-2.612601"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.328043"
                        y3="2.452849"
                        z3="-2.839253"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.065653"
                        y3="-3.898188"
                        z3="-0.448032"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.131578"
                        y3="3.744046"
                        z3="-0.450618"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.138438"
                        y3="-1.612774"
                        z3="1.27949"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.090321"
                        y3="1.629752"
                        z3="1.520687"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.183727"
                        y3="-0.160654"
                        z3="4.027303"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.944637"
                        y3="-1.893617"
                        z3="-0.334249"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.786903"
                        y3="1.491038"
                        z3="-1.006677"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.211306"
                        y3="0.677857"
                        z3="4.548695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.30472"
                        y3="-1.29739"
                        z3="-2.98082"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H2Mo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.2H2O.14O/h;;;;;2*1H2;;;;;;;;;;;;;;/q;;;2*+1;;;;;;;;;;;;;;;;/p-2/rH2Mo5O16/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/h7,9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;3;5;13;19;6;7;8;9;10;11;12;14;15;16;17;18;20;21/rA:23nMoMoMoMoMoOO1O1OOOOOO1O1O1OO1OOOHH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s19;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;.2113,.6779,4.5487;-.3047,-1.2974,-2.9808;/R:/0/N:1,3,5,4,2,7,13,15,19,18,14,16,8,9,11,21,17,20,12,6,10/E:(2,3)(7,9)(8,10)(11,12)(14,15)(18,19)(20,21)/CRV:6.1,8.1,10.1,11.1,12.1,13.1</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">-8.623 -8.495 -8.358 -8.287 -8.198 -8.102 -8.076 -7.927 -7.848 -7.717 -5.413 -5.203 -5.087 -4.810 -4.729 -4.514 -4.360 -4.208 -4.012 -3.889</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">0.00000000017510</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00016405082662</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007034092810</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">2.4710 2.3538 2.3838 2.1967 2.4079 -1.0792 -0.6502 -0.6335 -0.9039 -0.8778 -0.8734 -0.8754 -0.7009 -0.6458 -0.5880 -0.6470 -0.8499 -0.6648 -0.6762 -0.8405 -0.9515 0.3276 0.3174</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="23">0.0405 0.1577 0.1840 0.1644 0.1484 1.9363 2.0019 1.9982 1.9642 1.9635 1.9669 1.9674 1.8914 1.9952 1.9993 1.9898 1.9588 1.9999 1.8943 1.9665 1.9608 0.5785 0.5850</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="23">-0.1810 -0.2290 -0.2489 -0.1144 -0.2304 5.1198 4.6232 4.6107 4.9191 4.8910 4.8839 4.8849 4.7819 4.6258 4.5617 4.6335 4.8683 4.6368 4.7548 4.8503 4.9722 0.0940 0.0975</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="23">3.6696 3.7175 3.6811 3.7533 3.6741 0.0231 0.0252 0.0247 0.0206 0.0234 0.0226 0.0232 0.0276 0.0248 0.0270 0.0237 0.0228 0.0280 0.0271 0.0238 0.0184 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="23">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 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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="23">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="23">2.574721 2.584962 2.653458 2.589806 2.612664 -1.157564 -0.745882 -0.738565 -0.958464 -0.943805 -0.940527 -0.934372 -0.527720 -0.755510 -0.677504 -0.755106 -0.961515 -0.821437 -0.488957 -0.914173 -0.988823 0.169347 0.124966</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="23">2.018852 2.007257 2.024459 2.003061 1.967510 -0.816929 -0.562721 -0.562129 -0.764236 -0.771612 -0.753102 -0.739435 -0.685142 -0.598662 -0.495666 -0.607934 -0.738178 -0.647293 -0.591562 -0.739860 -0.790829 0.460205 0.383945</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="23">2.031766 2.041161 2.187967 2.084060 1.964459 -0.896962 -0.520372 -0.539812 -0.822089 -0.811300 -0.793690 -0.744115 -0.680772 -0.609705 -0.487881 -0.582282 -0.810278 -0.653908 -0.527178 -0.802153 -0.837534 0.439773 0.370845</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.54210255 -1.01053186 7.20853886</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">7.44058381</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.93767538 0.76244420 0.12309291 -25.74568753 12.81222937 37.68336291</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-131.1719</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-81.6273</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">154.3365</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-111.7198</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.1242</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-171.3066</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
