<?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">Mar08-2023 00:38:07</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.5078"
                        y3="-3.0861"
                        z3="-1.8497"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1144"
                        y3="0.0968"
                        z3="-5.2978"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.4849"
                        y3="3.1579"
                        z3="1.7178"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="2.9864"
                        y3="-0.6610"
                        z3="1.9273"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="-0.1465"
                        y3="-0.0708"
                        z3="-3.5547"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.4973"
                        y3="2.5256"
                        z3="0.0003"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-0.1465"
                        y3="-0.0746"
                        z3="3.5549"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.8497"
                        y3="3.6269"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.1146"
                        y3="0.0989"
                        z3="5.2992"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="0.4851"
                        y3="-3.0865"
                        z3="1.8485"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.9873"
                        y3="-0.6589"
                        z3="-1.9249"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="-0.4851"
                        y3="3.1587"
                        z3="-1.7169"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.4789"
                        y3="-0.6509"
                        z3="-1.2751"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.6870"
                        y3="0.0285"
                        z3="-0.0010"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.3008"
                        y3="1.5606"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.4811"
                        y3="-0.6475"
                        z3="1.2727"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.2069"
                        y3="-3.0971"
                        z3="1.2315"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.0716"
                        y3="1.7472"
                        z3="-2.9750"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.8494"
                        y3="-0.2282"
                        z3="3.1712"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.9301"
                        y3="1.3275"
                        z3="-1.3472"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-2.1475"
                        y3="2.1709"
                        z3="-1.5500"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.2204"
                        y3="-0.8684"
                        z3="-0.0061"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-2.1481"
                        y3="2.1718"
                        z3="1.5490"/>
                  <atom elementType="O"
                        id="a24"
                        x3="1.0571"
                        y3="-3.3304"
                        z3="-0.0275"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.0714"
                        y3="1.7523"
                        z3="2.9716"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.2772"
                        y3="-3.0952"
                        z3="-1.1821"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.9302"
                        y3="1.3307"
                        z3="1.3427"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-1.8477"
                        y3="-0.2316"
                        z3="-3.1719"/>
                  <atom elementType="O"
                        id="a29"
                        x3="2.0201"
                        y3="-0.1375"
                        z3="-3.4087"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-0.9528"
                        y3="4.4294"
                        z3="-2.8048"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.3373"
                        y3="3.5367"
                        z3="-1.3510"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.1469"
                        y3="-2.0709"
                        z3="3.4365"/>
                  <atom elementType="O"
                        id="a33"
                        x3="2.4393"
                        y3="-2.4520"
                        z3="-2.0788"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-0.9013"
                        y3="4.0017"
                        z3="-0.0015"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.4563"
                        y3="-2.4409"
                        z3="2.0714"/>
                  <atom elementType="P"
                        id="a36"
                        x3="-0.1511"
                        y3="0.0306"
                        z3="0.0015"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.7089"
                        y3="-4.6879"
                        z3="2.5179"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.0244"
                        y3="-0.1327"
                        z3="3.4069"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.1350"
                        y3="-2.0876"
                        z3="-3.4209"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.3384"
                        y3="3.5374"
                        z3="1.3489"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.7013"
                        y3="-4.6794"
                        z3="-2.5161"/>
                  <atom elementType="O"
                        id="a42"
                        x3="4.6306"
                        y3="-0.7155"
                        z3="-2.5027"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.9530"
                        y3="4.4301"
                        z3="2.8044"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.6332"
                        y3="-0.7136"
                        z3="2.5027"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.0616"
                        y3="1.2914"
                        z3="1.0580"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.0615"
                        y3="1.2921"
                        z3="-1.0542"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.3201"
                        y3="-3.0446"
                        z3="-0.4107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
               </bondArray>
               <formula concise="H3Mo9O34P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1438.4133609999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5078,-3.0861,-1.8497;-.1144,.0968,-5.2978;-.4849,3.1579,1.7178;2.9864,-.661,1.9273;-.1465,-.0708,-3.5547;2.4973,2.5256,.0003;-.1465,-.0746,3.5549;3.8497,3.6269,-.0002;-.1146,.0989,5.2992;.4851,-3.0865,1.8485;2.9873,-.6589,-1.9249;-.4851,3.1587,-1.7169;.4789,-.6509,-1.2751;-1.687,.0285,-.001;.3008,1.5606,-.0012;.4811,-.6475,1.2727;-1.2069,-3.0971,1.2315;.0716,1.7472,-2.975;-1.8494,-.2282,3.1712;2.9301,1.3275,-1.3472;-2.1475,2.1709,-1.55;3.2204,-.8684,-.0061;-2.1481,2.1718,1.549;1.0571,-3.3304,-.0275;.0714,1.7523,2.9716;-1.2772,-3.0952,-1.1821;2.9302,1.3307,1.3427;-1.8477,-.2316,-3.1719;2.0201,-.1375,-3.4087;-.9528,4.4294,-2.8048;1.3373,3.5367,-1.351;.1469,-2.0709,3.4365;2.4393,-2.452,-2.0788;-.9013,4.0017,-.0015;2.4563,-2.4409,2.0714;-.1511,.0306,.0015;.7089,-4.6879,2.5179;2.0244,-.1327,3.4069;.135,-2.0876,-3.4209;1.3384,3.5374,1.3489;.7013,-4.6794,-2.5161;4.6306,-.7155,-2.5027;-.953,4.4301,2.8044;4.6332,-.7136,2.5027;-2.0616,1.2914,1.058;-2.0615,1.2921,-1.0542;-1.3201,-3.0446,-.4107;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3433" startLine="3431">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3437" startLine="3435">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3446" startLine="3439">
                     <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">Mar08-2023 00:38:04</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2023 00:38:06</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="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.P</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar08-2023 00:38:03</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">Phosphorus</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">Mar08-2023 00:38:02</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">-14.21979675</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.78774453</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">0.09296433</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">0.78774453</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09296433</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27982200</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">0.04823476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.527267"
                                 y3="-3.083402"
                                 z3="-1.900825"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.036602"
                                 y3="0.123156"
                                 z3="-5.328467"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.496846"
                                 y3="3.142692"
                                 z3="1.71861"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.986627"
                                 y3="-0.666547"
                                 z3="1.917218"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.10352"
                                 y3="-0.059753"
                                 z3="-3.587893"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.486792"
                                 y3="2.527632"
                                 z3="-0.000661"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.106004"
                                 y3="-0.066408"
                                 z3="3.591639"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.832715"
                                 y3="3.636812"
                                 z3="0.000328"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.034149"
                                 y3="0.128051"
                                 z3="5.332727"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.469196"
                                 y3="-3.08647"
                                 z3="1.895724"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.999569"
                                 y3="-0.650962"
                                 z3="-1.919043"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.497665"
                                 y3="3.146781"
                                 z3="-1.716995"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.480325"
                                 y3="-0.654647"
                                 z3="-1.292352"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.691366"
                                 y3="0.013543"
                                 z3="-0.012656"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.293952"
                                 y3="1.548015"
                                 z3="-0.003026"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.470878"
                                 y3="-0.652091"
                                 z3="1.289378"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.260245"
                                 y3="-3.098859"
                                 z3="1.477019"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.082462"
                                 y3="1.751907"
                                 z3="-2.983376"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.817283"
                                 y3="-0.229347"
                                 z3="3.250027"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.929974"
                                 y3="1.335573"
                                 z3="-1.349966"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.150017"
                                 y3="2.140829"
                                 z3="-1.558848"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.213554"
                                 y3="-0.861223"
                                 z3="-0.009853"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.153167"
                                 y3="2.144268"
                                 z3="1.554018"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.967186"
                                 y3="-3.31595"
                                 z3="-0.033056"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.082262"
                                 y3="1.753768"
                                 z3="2.979025"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.336558"
                                 y3="-3.097086"
                                 z3="-1.461918"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.926244"
                                 y3="1.329142"
                                 z3="1.337981"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.810078"
                                 y3="-0.246151"
                                 z3="-3.243489"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.058095"
                                 y3="-0.126492"
                                 z3="-3.415848"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.974288"
                                 y3="4.416161"
                                 z3="-2.802491"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.321401"
                                 y3="3.536385"
                                 z3="-1.349291"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.213279"
                                 y3="-2.058432"
                                 z3="3.494868"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.460332"
                                 y3="-2.449637"
                                 z3="-2.063003"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.923745"
                                 y3="3.981416"
                                 z3="-0.000805"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.4535"
                                 y3="-2.445347"
                                 z3="2.040654"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.155551"
                                 y3="0.014877"
                                 z3="-0.000954"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.718305"
                                 y3="-4.684406"
                                 z3="2.568673"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.059392"
                                 y3="-0.124331"
                                 z3="3.409698"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.203938"
                                 y3="-2.076801"
                                 z3="-3.474406"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.322992"
                                 y3="3.534238"
                                 z3="1.346643"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.739868"
                                 y3="-4.671025"
                                 z3="-2.572521"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.651901"
                                 y3="-0.71202"
                                 z3="-2.468812"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.972926"
                                 y3="4.413944"
                                 z3="2.802781"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.643668"
                                 y3="-0.725548"
                                 z3="2.463056"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.061263"
                                 y3="1.263091"
                                 z3="1.064975"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.055913"
                                 y3="1.260393"
                                 z3="-1.067482"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.588756"
                                 y3="-2.9458"
                                 z3="-0.312644"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5273,-3.0834,-1.9008;-.0366,.1232,-5.3285;-.4968,3.1427,1.7186;2.9866,-.6665,1.9172;-.1035,-.0598,-3.5879;2.4868,2.5276,-.0007;-.106,-.0664,3.5916;3.8327,3.6368,.0003;-.0341,.1281,5.3327;.4692,-3.0865,1.8957;2.9996,-.651,-1.919;-.4977,3.1468,-1.717;.4803,-.6546,-1.2924;-1.6914,.0135,-.0127;.294,1.548,-.003;.4709,-.6521,1.2894;-1.2602,-3.0989,1.477;.0825,1.7519,-2.9834;-1.8173,-.2293,3.25;2.93,1.3356,-1.35;-2.15,2.1408,-1.5588;3.2136,-.8612,-.0099;-2.1532,2.1443,1.554;.9672,-3.3159,-.0331;.0823,1.7538,2.979;-1.3366,-3.0971,-1.4619;2.9262,1.3291,1.338;-1.8101,-.2462,-3.2435;2.0581,-.1265,-3.4158;-.9743,4.4162,-2.8025;1.3214,3.5364,-1.3493;.2133,-2.0584,3.4949;2.4603,-2.4496,-2.063;-.9237,3.9814,-.0008;2.4535,-2.4453,2.0407;-.1556,.0149,-.001;.7183,-4.6844,2.5687;2.0594,-.1243,3.4097;.2039,-2.0768,-3.4744;1.323,3.5342,1.3466;.7399,-4.671,-2.5725;4.6519,-.712,-2.4688;-.9729,4.4139,2.8028;4.6437,-.7255,2.4631;-2.0613,1.2631,1.065;-2.0559,1.2604,-1.0675;-1.5888,-2.9458,-.3126;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27265333</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14227418</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">0.01723749</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">0.14227418</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01723749</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25488778</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">0.04209831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.547365"
                                 y3="-3.085813"
                                 z3="-1.877625"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.106089"
                                 y3="0.110548"
                                 z3="-5.301728"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.486199"
                                 y3="3.153388"
                                 z3="1.718535"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.976984"
                                 y3="-0.678409"
                                 z3="1.916314"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.136159"
                                 y3="-0.064424"
                                 z3="-3.559186"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494854"
                                 y3="2.52457"
                                 z3="-0.000679"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.141738"
                                 y3="-0.073659"
                                 z3="3.561617"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.846708"
                                 y3="3.626517"
                                 z3="0.003457"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.099733"
                                 y3="0.110001"
                                 z3="5.304343"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.442443"
                                 y3="-3.08476"
                                 z3="1.850444"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.00286"
                                 y3="-0.643033"
                                 z3="-1.934447"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.48742"
                                 y3="3.162457"
                                 z3="-1.715729"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.491916"
                                 y3="-0.654314"
                                 z3="-1.280044"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.683887"
                                 y3="-0.007952"
                                 z3="-0.021013"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.297267"
                                 y3="1.557031"
                                 z3="-0.005678"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.469543"
                                 y3="-0.648891"
                                 z3="1.269416"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.260965"
                                 y3="-3.083956"
                                 z3="1.290476"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071128"
                                 y3="1.752236"
                                 z3="-2.975996"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.847921"
                                 y3="-0.219448"
                                 z3="3.18639"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.932897"
                                 y3="1.338185"
                                 z3="-1.354636"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149463"
                                 y3="2.173335"
                                 z3="-1.556953"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.220805"
                                 y3="-0.86778"
                                 z3="-0.019486"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.151978"
                                 y3="2.171444"
                                 z3="1.54848"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.01173"
                                 y3="-3.328003"
                                 z3="-0.039288"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.073368"
                                 y3="1.75069"
                                 z3="2.97083"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.270098"
                                 y3="-3.114463"
                                 z3="-1.266643"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.926488"
                                 y3="1.319412"
                                 z3="1.333869"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.83512"
                                 y3="-0.248065"
                                 z3="-3.176267"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.030133"
                                 y3="-0.127063"
                                 z3="-3.417644"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.95401"
                                 y3="4.434231"
                                 z3="-2.802862"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.334544"
                                 y3="3.539366"
                                 z3="-1.349088"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.158757"
                                 y3="-2.06444"
                                 z3="3.451414"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.46793"
                                 y3="-2.441333"
                                 z3="-2.100666"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.904233"
                                 y3="4.001313"
                                 z3="0.000578"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.430344"
                                 y3="-2.452387"
                                 z3="2.044246"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.147596"
                                 y3="0.023396"
                                 z3="-0.007718"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.676155"
                                 y3="-4.688723"
                                 z3="2.512319"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.028082"
                                 y3="-0.137554"
                                 z3="3.399416"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.165102"
                                 y3="-2.080375"
                                 z3="-3.439486"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.336276"
                                 y3="3.533837"
                                 z3="1.348429"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.754277"
                                 y3="-4.676061"
                                 z3="-2.549246"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.646226"
                                 y3="-0.692504"
                                 z3="-2.512913"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.953015"
                                 y3="4.424952"
                                 z3="2.806267"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.625019"
                                 y3="-0.740559"
                                 z3="2.489484"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.072024"
                                 y3="1.296183"
                                 z3="1.048266"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.067953"
                                 y3="1.295964"
                                 z3="-1.057967"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.333868"
                                 y3="-3.041149"
                                 z3="-0.12724"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5474,-3.0858,-1.8776;-.1061,.1105,-5.3017;-.4862,3.1534,1.7185;2.977,-.6784,1.9163;-.1362,-.0644,-3.5592;2.4949,2.5246,-.0007;-.1417,-.0737,3.5616;3.8467,3.6265,.0035;-.0997,.11,5.3043;.4424,-3.0848,1.8504;3.0029,-.643,-1.9344;-.4874,3.1625,-1.7157;.4919,-.6543,-1.28;-1.6839,-.008,-.021;.2973,1.557,-.0057;.4695,-.6489,1.2694;-1.261,-3.084,1.2905;.0711,1.7522,-2.976;-1.8479,-.2194,3.1864;2.9329,1.3382,-1.3546;-2.1495,2.1733,-1.557;3.2208,-.8678,-.0195;-2.152,2.1714,1.5485;1.0117,-3.328,-.0393;.0734,1.7507,2.9708;-1.2701,-3.1145,-1.2666;2.9265,1.3194,1.3339;-1.8351,-.2481,-3.1763;2.0301,-.1271,-3.4176;-.954,4.4342,-2.8029;1.3345,3.5394,-1.3491;.1588,-2.0644,3.4514;2.4679,-2.4413,-2.1007;-.9042,4.0013,.0006;2.4303,-2.4524,2.0442;-.1476,.0234,-.0077;.6762,-4.6887,2.5123;2.0281,-.1376,3.3994;.1651,-2.0804,-3.4395;1.3363,3.5338,1.3484;.7543,-4.6761,-2.5492;4.6462,-.6925,-2.5129;-.953,4.425,2.8063;4.625,-.7406,2.4895;-2.072,1.2962,1.0483;-2.068,1.296,-1.058;-1.3339,-3.0411,-.1272;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.28842205</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05287694</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">0.00753510</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">0.05287694</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00753510</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12219265</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">0.01680854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.535111"
                                 y3="-3.082603"
                                 z3="-1.857635"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.124678"
                                 y3="0.098992"
                                 z3="-5.296074"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.481349"
                                 y3="3.149291"
                                 z3="1.719078"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.979818"
                                 y3="-0.670768"
                                 z3="1.924532"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.148907"
                                 y3="-0.065825"
                                 z3="-3.5515"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.500969"
                                 y3="2.529453"
                                 z3="-0.002215"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.151817"
                                 y3="-0.077909"
                                 z3="3.555638"/>
                           <atom elementType="O"
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                                 x3="3.851329"
                                 y3="3.633147"
                                 z3="0.001648"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.125249"
                                 y3="0.100083"
                                 z3="5.298542"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.449882"
                                 y3="-3.080356"
                                 z3="1.836014"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.996149"
                                 y3="-0.644814"
                                 z3="-1.929998"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.484342"
                                 y3="3.159941"
                                 z3="-1.715107"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.486006"
                                 y3="-0.647381"
                                 z3="-1.274635"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.684105"
                                 y3="0.065722"
                                 z3="-0.007512"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.306921"
                                 y3="1.560991"
                                 z3="-0.005895"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.474947"
                                 y3="-0.644153"
                                 z3="1.268033"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.236086"
                                 y3="-3.0866"
                                 z3="1.168283"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072635"
                                 y3="1.751889"
                                 z3="-2.977455"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.853472"
                                 y3="-0.221927"
                                 z3="3.163793"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.934707"
                                 y3="1.338797"
                                 z3="-1.356511"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.13607"
                                 y3="2.151164"
                                 z3="-1.556092"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.222869"
                                 y3="-0.865919"
                                 z3="-0.013837"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.136653"
                                 y3="2.146996"
                                 z3="1.546673"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.03775"
                                 y3="-3.328356"
                                 z3="-0.029611"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.074515"
                                 y3="1.747425"
                                 z3="2.972322"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.268777"
                                 y3="-3.103808"
                                 z3="-1.221318"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.930842"
                                 y3="1.325723"
                                 z3="1.332795"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.847358"
                                 y3="-0.233476"
                                 z3="-3.161424"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.018106"
                                 y3="-0.138622"
                                 z3="-3.412854"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.958757"
                                 y3="4.429197"
                                 z3="-2.80163"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.337469"
                                 y3="3.541317"
                                 z3="-1.351494"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.142229"
                                 y3="-2.06953"
                                 z3="3.433961"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.455059"
                                 y3="-2.443375"
                                 z3="-2.093103"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.903745"
                                 y3="3.995579"
                                 z3="0.001298"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.43579"
                                 y3="-2.444845"
                                 z3="2.057336"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.148848"
                                 y3="0.036503"
                                 z3="-0.006466"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.678049"
                                 y3="-4.683325"
                                 z3="2.48884"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.020808"
                                 y3="-0.13232"
                                 z3="3.403212"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.135973"
                                 y3="-2.081784"
                                 z3="-3.421594"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339779"
                                 y3="3.537399"
                                 z3="1.347355"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.736995"
                                 y3="-4.67872"
                                 z3="-2.527652"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.637028"
                                 y3="-0.70011"
                                 z3="-2.515744"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.956874"
                                 y3="4.417911"
                                 z3="2.80587"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.624509"
                                 y3="-0.728105"
                                 z3="2.504975"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.041519"
                                 y3="1.265287"
                                 z3="1.06306"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.037912"
                                 y3="1.263098"
                                 z3="-1.080843"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.319994"
                                 y3="-3.037334"
                                 z3="-0.120696"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.HO2.2H2O.26O/c;;;;;;;;;1-5(2,3)4;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH3Mo9O30.O4P/c10-1(11)23-2(12,13)25-4(16,17)29-7(20)33-5(18,26-1,27-2)32-6(19,34-7)28-3(14,15,24-1)30-8(21,35-6)37-9(22,31-4,36-7)39-40-38-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;17,26,47;21;23;2;8;9;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1OOO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s17s26;/rC:.5351,-3.0826,-1.8576;-.1247,.099,-5.2961;-.4813,3.1493,1.7191;2.9798,-.6708,1.9245;-.1489,-.0658,-3.5515;2.501,2.5295,-.0022;-.1518,-.0779,3.5556;3.8513,3.6331,.0016;-.1252,.1001,5.2985;.4499,-3.0804,1.836;2.9961,-.6448,-1.93;-.4843,3.1599,-1.7151;.486,-.6474,-1.2746;-1.6841,.0657,-.0075;.3069,1.561,-.0059;.4749,-.6442,1.268;-1.2361,-3.0866,1.1683;.0726,1.7519,-2.9775;-1.8535,-.2219,3.1638;2.9347,1.3388,-1.3565;-2.1361,2.1512,-1.5561;3.2229,-.8659,-.0138;-2.1367,2.147,1.5467;1.0377,-3.3284,-.0296;.0745,1.7474,2.9723;-1.2688,-3.1038,-1.2213;2.9308,1.3257,1.3328;-1.8474,-.2335,-3.1614;2.0181,-.1386,-3.4129;-.9588,4.4292,-2.8016;1.3375,3.5413,-1.3515;.1422,-2.0695,3.434;2.4551,-2.4434,-2.0931;-.9037,3.9956,.0013;2.4358,-2.4448,2.0573;-.1488,.0365,-.0065;.678,-4.6833,2.4888;2.0208,-.1323,3.4032;.136,-2.0818,-3.4216;1.3398,3.5374,1.3474;.737,-4.6787,-2.5277;4.637,-.7001,-2.5157;-.9569,4.4179,2.8059;4.6245,-.7281,2.505;-2.0415,1.2653,1.0631;-2.0379,1.2631,-1.0808;-1.32,-3.0373,-.1207;/R:/0/N:3,12,7,5,6,4,11,10,1,23,43,21,30,9,19,2,28,8,44,42,37,41,34,25,18,40,31,38,29,32,39,27,20,22,35,33,24,17,26,47;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,12)(11,13)(14,15,16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)(32,33)(35,36)(38,39);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,40.2;1.1,2.1,3.1,4.1,5.4</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">-14.28898637</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02956275</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">0.00478632</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">0.02956275</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00478632</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07164101</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">0.01102263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.533881"
                                 y3="-3.08496"
                                 z3="-1.867055"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.109593"
                                 y3="0.101005"
                                 z3="-5.302858"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.482531"
                                 y3="3.151464"
                                 z3="1.719912"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.982505"
                                 y3="-0.668963"
                                 z3="1.924227"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.143123"
                                 y3="-0.066019"
                                 z3="-3.558366"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.498163"
                                 y3="2.528048"
                                 z3="-0.002398"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.142435"
                                 y3="-0.075448"
                                 z3="3.565783"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.849166"
                                 y3="3.630988"
                                 z3="0.000638"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.106982"
                                 y3="0.107249"
                                 z3="5.307838"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.454802"
                                 y3="-3.080809"
                                 z3="1.85325"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.995367"
                                 y3="-0.646714"
                                 z3="-1.925113"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.486725"
                                 y3="3.161048"
                                 z3="-1.714525"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.482108"
                                 y3="-0.650524"
                                 z3="-1.277428"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.68956"
                                 y3="0.044269"
                                 z3="-0.005625"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.302678"
                                 y3="1.559549"
                                 z3="-0.004965"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.474398"
                                 y3="-0.647132"
                                 z3="1.275009"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.24569"
                                 y3="-3.093551"
                                 z3="1.214755"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072249"
                                 y3="1.751323"
                                 z3="-2.977169"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.845391"
                                 y3="-0.22465"
                                 z3="3.183038"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.933531"
                                 y3="1.336809"
                                 z3="-1.35554"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.142096"
                                 y3="2.160255"
                                 z3="-1.55596"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.220991"
                                 y3="-0.864147"
                                 z3="-0.011622"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.14105"
                                 y3="2.156747"
                                 z3="1.549984"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.030319"
                                 y3="-3.325648"
                                 z3="-0.021988"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.075921"
                                 y3="1.748711"
                                 z3="2.973756"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.272932"
                                 y3="-3.112093"
                                 z3="-1.271941"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.930878"
                                 y3="1.32614"
                                 z3="1.331661"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.843953"
                                 y3="-0.234077"
                                 z3="-3.177736"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.023495"
                                 y3="-0.140048"
                                 z3="-3.410676"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.958831"
                                 y3="4.430978"
                                 z3="-2.801787"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.335494"
                                 y3="3.540111"
                                 z3="-1.351501"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.155773"
                                 y3="-2.068523"
                                 z3="3.448719"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.455431"
                                 y3="-2.446058"
                                 z3="-2.088342"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.905411"
                                 y3="3.997809"
                                 z3="0.001572"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.440825"
                                 y3="-2.443204"
                                 z3="2.060633"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.153985"
                                 y3="0.030561"
                                 z3="-0.005039"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.686826"
                                 y3="-4.679792"
                                 z3="2.509531"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.029647"
                                 y3="-0.12771"
                                 z3="3.404773"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.143116"
                                 y3="-2.081359"
                                 z3="-3.433504"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.338579"
                                 y3="3.537352"
                                 z3="1.346899"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.7390"
                                 y3="-4.680565"
                                 z3="-2.539706"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.639147"
                                 y3="-0.703978"
                                 z3="-2.502271"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.955281"
                                 y3="4.421634"
                                 z3="2.806525"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.629936"
                                 y3="-0.725372"
                                 z3="2.495292"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.050939"
                                 y3="1.274381"
                                 z3="1.063259"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.049737"
                                 y3="1.272422"
                                 z3="-1.077238"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.35825"
                                 y3="-3.043572"
                                 z3="-0.192337"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5339,-3.085,-1.8671;-.1096,.101,-5.3029;-.4825,3.1515,1.7199;2.9825,-.669,1.9242;-.1431,-.066,-3.5584;2.4982,2.528,-.0024;-.1424,-.0754,3.5658;3.8492,3.631,.0006;-.107,.1072,5.3078;.4548,-3.0808,1.8533;2.9954,-.6467,-1.9251;-.4867,3.161,-1.7145;.4821,-.6505,-1.2774;-1.6896,.0443,-.0056;.3027,1.5595,-.005;.4744,-.6471,1.275;-1.2457,-3.0936,1.2148;.0722,1.7513,-2.9772;-1.8454,-.2246,3.183;2.9335,1.3368,-1.3555;-2.1421,2.1603,-1.556;3.221,-.8641,-.0116;-2.141,2.1567,1.55;1.0303,-3.3256,-.022;.0759,1.7487,2.9738;-1.2729,-3.1121,-1.2719;2.9309,1.3261,1.3317;-1.844,-.2341,-3.1777;2.0235,-.14,-3.4107;-.9588,4.431,-2.8018;1.3355,3.5401,-1.3515;.1558,-2.0685,3.4487;2.4554,-2.4461,-2.0883;-.9054,3.9978,.0016;2.4408,-2.4432,2.0606;-.154,.0306,-.005;.6868,-4.6798,2.5095;2.0296,-.1277,3.4048;.1431,-2.0814,-3.4335;1.3386,3.5374,1.3469;.739,-4.6806,-2.5397;4.6391,-.704,-2.5023;-.9553,4.4216,2.8065;4.6299,-.7254,2.4953;-2.0509,1.2744,1.0633;-2.0497,1.2724,-1.0772;-1.3582,-3.0436,-.1923;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29146575</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02082544</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">0.00304134</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">0.02082544</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00304134</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02299033</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">0.00512241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.54049"
                                 y3="-3.085942"
                                 z3="-1.867355"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.11018"
                                 y3="0.101722"
                                 z3="-5.300805"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.483854"
                                 y3="3.151576"
                                 z3="1.719546"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.981225"
                                 y3="-0.673059"
                                 z3="1.921709"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.141342"
                                 y3="-0.066939"
                                 z3="-3.556929"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.496876"
                                 y3="2.526486"
                                 z3="-0.002145"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.142586"
                                 y3="-0.07579"
                                 z3="3.562887"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.847916"
                                 y3="3.62942"
                                 z3="0.001223"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.106443"
                                 y3="0.106808"
                                 z3="5.305317"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.450245"
                                 y3="-3.082194"
                                 z3="1.849847"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.99884"
                                 y3="-0.645145"
                                 z3="-1.928611"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.487655"
                                 y3="3.160932"
                                 z3="-1.714461"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.486909"
                                 y3="-0.651876"
                                 z3="-1.277242"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.685582"
                                 y3="0.024731"
                                 z3="-0.011753"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.300845"
                                 y3="1.558241"
                                 z3="-0.005025"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.474134"
                                 y3="-0.648474"
                                 z3="1.27229"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.252103"
                                 y3="-3.09001"
                                 z3="1.237745"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071153"
                                 y3="1.75052"
                                 z3="-2.976105"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.846187"
                                 y3="-0.224287"
                                 z3="3.18136"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.933185"
                                 y3="1.337412"
                                 z3="-1.356774"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.14714"
                                 y3="2.167494"
                                 z3="-1.552198"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.22253"
                                 y3="-0.865957"
                                 z3="-0.014654"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.146595"
                                 y3="2.164751"
                                 z3="1.546582"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.028061"
                                 y3="-3.327382"
                                 z3="-0.026112"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.074731"
                                 y3="1.748543"
                                 z3="2.97227"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.269405"
                                 y3="-3.109787"
                                 z3="-1.265552"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.929482"
                                 y3="1.323258"
                                 z3="1.332019"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.841303"
                                 y3="-0.239318"
                                 z3="-3.173838"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.025229"
                                 y3="-0.137367"
                                 z3="-3.412997"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.956985"
                                 y3="4.43111"
                                 z3="-2.802425"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.334768"
                                 y3="3.538729"
                                 z3="-1.351345"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.155369"
                                 y3="-2.068744"
                                 z3="3.44669"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.460743"
                                 y3="-2.444806"
                                 z3="-2.090267"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.904742"
                                 y3="3.999172"
                                 z3="0.001306"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.437588"
                                 y3="-2.447163"
                                 z3="2.052838"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.149938"
                                 y3="0.027838"
                                 z3="-0.005634"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.681705"
                                 y3="-4.683536"
                                 z3="2.507938"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.029051"
                                 y3="-0.131316"
                                 z3="3.402559"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.150089"
                                 y3="-2.082184"
                                 z3="-3.432319"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.337626"
                                 y3="3.535485"
                                 z3="1.347297"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.746578"
                                 y3="-4.679468"
                                 z3="-2.538675"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.641863"
                                 y3="-0.699704"
                                 z3="-2.50785"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.953653"
                                 y3="4.422256"
                                 z3="2.80683"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.628809"
                                 y3="-0.731345"
                                 z3="2.4939"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.062341"
                                 y3="1.288208"
                                 z3="1.048694"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061242"
                                 y3="1.287565"
                                 z3="-1.0588"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.347029"
                                 y3="-3.036525"
                                 z3="-0.176615"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5405,-3.0859,-1.8674;-.1102,.1017,-5.3008;-.4839,3.1516,1.7195;2.9812,-.6731,1.9217;-.1413,-.0669,-3.5569;2.4969,2.5265,-.0021;-.1426,-.0758,3.5629;3.8479,3.6294,.0012;-.1064,.1068,5.3053;.4502,-3.0822,1.8498;2.9988,-.6451,-1.9286;-.4877,3.1609,-1.7145;.4869,-.6519,-1.2772;-1.6856,.0247,-.0118;.3008,1.5582,-.005;.4741,-.6485,1.2723;-1.2521,-3.09,1.2377;.0712,1.7505,-2.9761;-1.8462,-.2243,3.1814;2.9332,1.3374,-1.3568;-2.1471,2.1675,-1.5522;3.2225,-.866,-.0147;-2.1466,2.1648,1.5466;1.0281,-3.3274,-.0261;.0747,1.7485,2.9723;-1.2694,-3.1098,-1.2656;2.9295,1.3233,1.332;-1.8413,-.2393,-3.1738;2.0252,-.1374,-3.413;-.957,4.4311,-2.8024;1.3348,3.5387,-1.3513;.1554,-2.0687,3.4467;2.4607,-2.4448,-2.0903;-.9047,3.9992,.0013;2.4376,-2.4472,2.0528;-.1499,.0278,-.0056;.6817,-4.6835,2.5079;2.0291,-.1313,3.4026;.1501,-2.0822,-3.4323;1.3376,3.5355,1.3473;.7466,-4.6795,-2.5387;4.6419,-.6997,-2.5078;-.9537,4.4223,2.8068;4.6288,-.7313,2.4939;-2.0623,1.2882,1.0487;-2.0612,1.2876,-1.0588;-1.347,-3.0365,-.1766;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29151995</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02897934</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">0.00327286</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">0.02897934</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00327286</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03364523</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">0.00326948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.541458"
                                 y3="-3.08673"
                                 z3="-1.865147"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.111142"
                                 y3="0.098257"
                                 z3="-5.300581"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.483114"
                                 y3="3.151865"
                                 z3="1.720382"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.981783"
                                 y3="-0.673148"
                                 z3="1.922179"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.143237"
                                 y3="-0.068293"
                                 z3="-3.556329"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.4969"
                                 y3="2.52666"
                                 z3="-0.002471"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.14173"
                                 y3="-0.075387"
                                 z3="3.56477"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.84793"
                                 y3="3.629587"
                                 z3="0.000815"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.105275"
                                 y3="0.107443"
                                 z3="5.307052"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.448683"
                                 y3="-3.080325"
                                 z3="1.851372"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.998041"
                                 y3="-0.644326"
                                 z3="-1.926975"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.488164"
                                 y3="3.1612"
                                 z3="-1.713547"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.485307"
                                 y3="-0.651672"
                                 z3="-1.276272"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.687191"
                                 y3="0.026405"
                                 z3="-0.009794"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.300887"
                                 y3="1.55863"
                                 z3="-0.004359"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.474393"
                                 y3="-0.648888"
                                 z3="1.273902"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.255523"
                                 y3="-3.090459"
                                 z3="1.23365"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.070448"
                                 y3="1.749587"
                                 z3="-2.975602"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.844879"
                                 y3="-0.224328"
                                 z3="3.183388"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.932974"
                                 y3="1.337704"
                                 z3="-1.358465"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.147829"
                                 y3="2.168676"
                                 z3="-1.550982"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.2229"
                                 y3="-0.865271"
                                 z3="-0.014293"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.145825"
                                 y3="2.166032"
                                 z3="1.547245"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.033117"
                                 y3="-3.326024"
                                 z3="-0.019573"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.075557"
                                 y3="1.748567"
                                 z3="2.972968"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.263556"
                                 y3="-3.11058"
                                 z3="-1.265921"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.930216"
                                 y3="1.323183"
                                 z3="1.330423"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.843676"
                                 y3="-0.237081"
                                 z3="-3.173457"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.023563"
                                 y3="-0.14071"
                                 z3="-3.411627"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.957043"
                                 y3="4.430846"
                                 z3="-2.802453"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.334698"
                                 y3="3.538197"
                                 z3="-1.352004"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.154088"
                                 y3="-2.069957"
                                 z3="3.446717"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.459939"
                                 y3="-2.44534"
                                 z3="-2.08764"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.904705"
                                 y3="3.999822"
                                 z3="0.001658"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.437681"
                                 y3="-2.446651"
                                 z3="2.053218"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.151498"
                                 y3="0.028165"
                                 z3="-0.004628"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.678568"
                                 y3="-4.681025"
                                 z3="2.509429"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.030471"
                                 y3="-0.129262"
                                 z3="3.402602"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.145933"
                                 y3="-2.082843"
                                 z3="-3.430674"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.338028"
                                 y3="3.535985"
                                 z3="1.347024"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.748227"
                                 y3="-4.68049"
                                 z3="-2.536354"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.64106"
                                 y3="-0.700321"
                                 z3="-2.506046"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.952618"
                                 y3="4.422782"
                                 z3="2.807537"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.629901"
                                 y3="-0.731496"
                                 z3="2.492143"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.060952"
                                 y3="1.288611"
                                 z3="1.049683"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061669"
                                 y3="1.288223"
                                 z3="-1.058342"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.343395"
                                 y3="-3.041878"
                                 z3="-0.21026"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5415,-3.0867,-1.8651;-.1111,.0983,-5.3006;-.4831,3.1519,1.7204;2.9818,-.6731,1.9222;-.1432,-.0683,-3.5563;2.4969,2.5267,-.0025;-.1417,-.0754,3.5648;3.8479,3.6296,.0008;-.1053,.1074,5.3071;.4487,-3.0803,1.8514;2.998,-.6443,-1.927;-.4882,3.1612,-1.7135;.4853,-.6517,-1.2763;-1.6872,.0264,-.0098;.3009,1.5586,-.0044;.4744,-.6489,1.2739;-1.2555,-3.0905,1.2336;.0704,1.7496,-2.9756;-1.8449,-.2243,3.1834;2.933,1.3377,-1.3585;-2.1478,2.1687,-1.551;3.2229,-.8653,-.0143;-2.1458,2.166,1.5472;1.0331,-3.326,-.0196;.0756,1.7486,2.973;-1.2636,-3.1106,-1.2659;2.9302,1.3232,1.3304;-1.8437,-.2371,-3.1735;2.0236,-.1407,-3.4116;-.957,4.4308,-2.8025;1.3347,3.5382,-1.352;.1541,-2.07,3.4467;2.4599,-2.4453,-2.0876;-.9047,3.9998,.0017;2.4377,-2.4467,2.0532;-.1515,.0282,-.0046;.6786,-4.681,2.5094;2.0305,-.1293,3.4026;.1459,-2.0828,-3.4307;1.338,3.536,1.347;.7482,-4.6805,-2.5364;4.6411,-.7003,-2.506;-.9526,4.4228,2.8075;4.6299,-.7315,2.4921;-2.061,1.2886,1.0497;-2.0617,1.2882,-1.0583;-1.3434,-3.0419,-.2103;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29221802</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01203894</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">0.00216421</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">0.01203894</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216421</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05439567</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">0.00690717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.545984"
                                 y3="-3.086448"
                                 z3="-1.866351"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.106062"
                                 y3="0.097235"
                                 z3="-5.301921"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.483976"
                                 y3="3.149391"
                                 z3="1.721277"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.981547"
                                 y3="-0.675114"
                                 z3="1.921621"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.141164"
                                 y3="-0.068876"
                                 z3="-3.557878"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.496045"
                                 y3="2.527314"
                                 z3="-0.002462"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.136456"
                                 y3="-0.073073"
                                 z3="3.569924"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.845695"
                                 y3="3.631783"
                                 z3="0.000909"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.094812"
                                 y3="0.112034"
                                 z3="5.311979"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.442432"
                                 y3="-3.078062"
                                 z3="1.856837"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.999409"
                                 y3="-0.641299"
                                 z3="-1.926007"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.49002"
                                 y3="3.15813"
                                 z3="-1.712612"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.485147"
                                 y3="-0.651101"
                                 z3="-1.275902"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.686705"
                                 y3="0.030018"
                                 z3="-0.008032"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.301179"
                                 y3="1.556958"
                                 z3="-0.003105"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.473215"
                                 y3="-0.649502"
                                 z3="1.276611"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.264159"
                                 y3="-3.089405"
                                 z3="1.266757"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071276"
                                 y3="1.748268"
                                 z3="-2.976089"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.840713"
                                 y3="-0.222794"
                                 z3="3.193917"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.933102"
                                 y3="1.339699"
                                 z3="-1.360971"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.147306"
                                 y3="2.161058"
                                 z3="-1.551647"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.222912"
                                 y3="-0.863978"
                                 z3="-0.015234"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.144622"
                                 y3="2.15997"
                                 z3="1.549072"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.025306"
                                 y3="-3.322822"
                                 z3="-0.016201"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.07805"
                                 y3="1.749576"
                                 z3="2.974684"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.268828"
                                 y3="-3.105547"
                                 z3="-1.285717"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.930402"
                                 y3="1.322569"
                                 z3="1.328555"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.842234"
                                 y3="-0.238252"
                                 z3="-3.177895"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.025299"
                                 y3="-0.141915"
                                 z3="-3.41208"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.960353"
                                 y3="4.426499"
                                 z3="-2.802177"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.332642"
                                 y3="3.537112"
                                 z3="-1.352161"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.160135"
                                 y3="-2.068039"
                                 z3="3.453812"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.461204"
                                 y3="-2.444749"
                                 z3="-2.083564"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.907551"
                                 y3="3.996296"
                                 z3="0.001664"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.436354"
                                 y3="-2.446688"
                                 z3="2.049371"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.151094"
                                 y3="0.027258"
                                 z3="-0.002468"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.675127"
                                 y3="-4.679774"
                                 z3="2.516983"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.035319"
                                 y3="-0.126948"
                                 z3="3.403133"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.150365"
                                 y3="-2.083062"
                                 z3="-3.431925"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.336318"
                                 y3="3.536106"
                                 z3="1.346565"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.75427"
                                 y3="-4.679357"
                                 z3="-2.535529"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.642519"
                                 y3="-0.699043"
                                 z3="-2.504541"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.955043"
                                 y3="4.420381"
                                 z3="2.807466"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.631319"
                                 y3="-0.734696"
                                 z3="2.487984"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.057539"
                                 y3="1.281718"
                                 z3="1.053824"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.058367"
                                 y3="1.279972"
                                 z3="-1.061458"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.365836"
                                 y3="-3.024862"
                                 z3="-0.264655"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29291782</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01898957</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">0.00277145</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">0.01898957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277145</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02670196</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">0.00395995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.551528"
                                 y3="-3.086991"
                                 z3="-1.86825"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.104798"
                                 y3="0.097543"
                                 z3="-5.301435"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.484147"
                                 y3="3.149352"
                                 z3="1.722097"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.981633"
                                 y3="-0.676984"
                                 z3="1.922047"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.140173"
                                 y3="-0.069374"
                                 z3="-3.557549"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495323"
                                 y3="2.527612"
                                 z3="-0.002274"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.133185"
                                 y3="-0.071168"
                                 z3="3.57251"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844565"
                                 y3="3.632452"
                                 z3="0.001198"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.089398"
                                 y3="0.115809"
                                 z3="5.314351"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.436698"
                                 y3="-3.076293"
                                 z3="1.858533"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.00126"
                                 y3="-0.638762"
                                 z3="-1.925759"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.491126"
                                 y3="3.157272"
                                 z3="-1.711908"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.486403"
                                 y3="-0.651794"
                                 z3="-1.275213"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.685927"
                                 y3="0.020981"
                                 z3="-0.006373"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.300531"
                                 y3="1.556534"
                                 z3="-0.002079"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.473463"
                                 y3="-0.649659"
                                 z3="1.277825"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.268281"
                                 y3="-3.083768"
                                 z3="1.284953"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.070941"
                                 y3="1.747421"
                                 z3="-2.975528"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.838132"
                                 y3="-0.221076"
                                 z3="3.198816"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.932885"
                                 y3="1.340955"
                                 z3="-1.362351"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.148029"
                                 y3="2.159562"
                                 z3="-1.552543"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.223884"
                                 y3="-0.863319"
                                 z3="-0.015904"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.144724"
                                 y3="2.159796"
                                 z3="1.551627"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.016911"
                                 y3="-3.321602"
                                 z3="-0.017448"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.079594"
                                 y3="1.751324"
                                 z3="2.975655"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.275032"
                                 y3="-3.106526"
                                 z3="-1.300153"/>
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                                 x3="2.930172"
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                                 id="a30"
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                                 z3="-2.802163"/>
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                                 x3="1.331634"
                                 y3="3.536489"
                                 z3="-1.352165"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.165133"
                                 y3="-2.064995"
                                 z3="3.458229"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.463277"
                                 y3="-2.444357"
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                                 id="a34"
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                                 z3="0.001788"/>
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                                 id="a35"
                                 x3="2.435537"
                                 y3="-2.446671"
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                           <atom elementType="P"
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                                 x3="-0.149701"
                                 y3="0.026034"
                                 z3="-0.0013"/>
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                                 id="a37"
                                 x3="0.671821"
                                 y3="-4.67878"
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                                 id="a38"
                                 x3="2.038296"
                                 y3="-0.125592"
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                                 id="a39"
                                 x3="0.155128"
                                 y3="-2.083681"
                                 z3="-3.432442"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.335811"
                                 y3="3.536751"
                                 z3="1.346198"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.761232"
                                 y3="-4.679411"
                                 z3="-2.53648"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.643948"
                                 y3="-0.696728"
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                                 x3="-0.9549"
                                 y3="4.420986"
                                 z3="2.807695"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.631836"
                                 y3="-0.737074"
                                 z3="2.48774"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.057543"
                                 y3="1.281177"
                                 z3="1.05686"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.058379"
                                 y3="1.278031"
                                 z3="-1.062585"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.381771"
                                 y3="-3.025974"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5515,-3.087,-1.8682;-.1048,.0975,-5.3014;-.4841,3.1494,1.7221;2.9816,-.677,1.922;-.1402,-.0694,-3.5575;2.4953,2.5276,-.0023;-.1332,-.0712,3.5725;3.8446,3.6325,.0012;-.0894,.1158,5.3144;.4367,-3.0763,1.8585;3.0013,-.6388,-1.9258;-.4911,3.1573,-1.7119;.4864,-.6518,-1.2752;-1.6859,.021,-.0064;.3005,1.5565,-.0021;.4735,-.6497,1.2778;-1.2683,-3.0838,1.285;.0709,1.7474,-2.9755;-1.8381,-.2211,3.1988;2.9329,1.341,-1.3624;-2.148,2.1596,-1.5525;3.2239,-.8633,-.0159;-2.1447,2.1598,1.5516;1.0169,-3.3216,-.0174;.0796,1.7513,2.9757;-1.275,-3.1065,-1.3002;2.9302,1.322,1.3274;-1.841,-.242,-3.1783;2.0262,-.1423,-3.4124;-.9613,4.4251,-2.8022;1.3316,3.5365,-1.3522;.1651,-2.065,3.4582;2.4633,-2.4444,-2.0816;-.9084,3.9957,.0018;2.4355,-2.4467,2.0466;-.1497,.026,-.0013;.6718,-4.6788,2.5188;2.0383,-.1256,3.4039;.1551,-2.0837,-3.4324;1.3358,3.5368,1.3462;.7612,-4.6794,-2.5365;4.6439,-.6967,-2.505;-.9549,4.421,2.8077;4.6318,-.7371,2.4877;-2.0575,1.2812,1.0569;-2.0584,1.278,-1.0626;-1.3818,-3.026,-.2914;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29324152</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01812952</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">0.00265229</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">0.01812952</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265229</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02976247</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">0.00617437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.563754"
                                 y3="-3.087956"
                                 z3="-1.872813"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.10412"
                                 y3="0.098177"
                                 z3="-5.300646"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.484086"
                                 y3="3.148311"
                                 z3="1.723354"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.980814"
                                 y3="-0.680914"
                                 z3="1.922842"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.138109"
                                 y3="-0.070722"
                                 z3="-3.556999"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.49452"
                                 y3="2.528206"
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                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.12819"
                                 y3="-0.068757"
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                           <atom elementType="O"
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                                 x3="3.843182"
                                 y3="3.633624"
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                           <atom elementType="O"
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                                 x3="-0.080956"
                                 y3="0.122201"
                                 z3="5.318977"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.423575"
                                 y3="-3.073785"
                                 z3="1.860824"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.005596"
                                 y3="-0.633821"
                                 z3="-1.926136"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.493179"
                                 y3="3.154687"
                                 z3="-1.710618"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.489809"
                                 y3="-0.653262"
                                 z3="-1.27448"/>
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                                 x3="-1.683575"
                                 y3="0.014864"
                                 z3="-0.007691"/>
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                                 y3="1.555318"
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                                 y3="-0.650064"
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                           <atom elementType="O"
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                                 x3="-1.277375"
                                 y3="-3.074536"
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                                 x3="0.070171"
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                                 x3="-2.144499"
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                                 id="a31"
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                                 y3="-2.058711"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5638,-3.088,-1.8728;-.1041,.0982,-5.3006;-.4841,3.1483,1.7234;2.9808,-.6809,1.9228;-.1381,-.0707,-3.557;2.4945,2.5282,-.0022;-.1282,-.0688,3.5776;3.8432,3.6336,.0016;-.081,.1222,5.319;.4236,-3.0738,1.8608;3.0056,-.6338,-1.9261;-.4932,3.1547,-1.7106;.4898,-.6533,-1.2745;-1.6836,.0149,-.0077;.3003,1.5553,-.0007;.4731,-.6501,1.2799;-1.2774,-3.0745,1.3125;.0702,1.745,-2.9747;-1.8344,-.2181,3.2076;2.933,1.3432,-1.3649;-2.1493,2.1552,-1.5499;3.2257,-.8622,-.0178;-2.1445,2.1579,1.5536;.9969,-3.3201,-.023;.0824,1.7538,2.9775;-1.2867,-3.1082,-1.3264;2.9294,1.321,1.3249;-1.8378,-.2515,-3.1774;2.0283,-.1432,-3.4139;-.9648,4.4213,-2.8016;1.3297,3.5353,-1.3524;.1747,-2.0587,3.4674;2.468,-2.4437,-2.08;-.9098,3.9934,.0021;2.433,-2.4466,2.0419;-.147,.0242,-.0006;.6658,-4.6774,2.5189;2.0427,-.1237,3.4053;.1653,-2.0858,-3.4341;1.3353,3.5375,1.3453;.7758,-4.6809,-2.5381;4.6474,-.6918,-2.5072;-.9552,4.421,2.8077;4.6314,-.7417,2.4885;-2.0584,1.2805,1.0567;-2.0599,1.2759,-1.0552;-1.4025,-3.0195,-.3211;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29370724</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01086817</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">0.00170107</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">0.01086817</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170107</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03085902</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">0.00508487</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">
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                                 id="a1"
                                 x3="0.574766"
                                 y3="-3.088746"
                                 z3="-1.876306"/>
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                                 z3="-5.299886"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.483375"
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                                 z3="1.72482"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.980121"
                                 y3="-0.684211"
                                 z3="1.923623"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.137591"
                                 y3="-0.072336"
                                 z3="-3.556246"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494076"
                                 y3="2.528895"
                                 z3="-0.002343"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.124216"
                                 y3="-0.06697"
                                 z3="3.582917"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.842501"
                                 y3="3.634591"
                                 z3="0.0017"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.074377"
                                 y3="0.127786"
                                 z3="5.323731"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.410776"
                                 y3="-3.070961"
                                 z3="1.863622"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.008814"
                                 y3="-0.629046"
                                 z3="-1.925721"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.494927"
                                 y3="3.152773"
                                 z3="-1.709199"/>
                           <atom elementType="O"
                                 id="a13"
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                                 y3="-0.654293"
                                 z3="-1.273449"/>
                           <atom elementType="O"
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                                 y3="0.011714"
                                 z3="-0.006889"/>
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                                 id="a15"
                                 x3="0.300211"
                                 y3="1.554399"
                                 z3="0.000608"/>
                           <atom elementType="O"
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                                 y3="-0.650628"
                                 z3="1.282207"/>
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                                 z3="-2.97389"/>
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                                 z3="-1.367682"/>
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                                 z3="1.55597"/>
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                                 y3="-3.318362"
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                                 x3="2.471475"
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                                 x3="-0.911019"
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                                 id="a35"
                                 x3="2.430709"
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                                 x3="0.65934"
                                 y3="-4.675119"
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                                 id="a38"
                                 x3="2.046495"
                                 y3="-0.121151"
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                                 id="a39"
                                 x3="0.171725"
                                 y3="-2.088132"
                                 z3="-3.435697"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.335489"
                                 y3="3.538308"
                                 z3="1.344488"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.788643"
                                 y3="-4.682834"
                                 z3="-2.538389"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.649824"
                                 y3="-0.687762"
                                 z3="-2.50818"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.954937"
                                 y3="4.420961"
                                 z3="2.807886"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.631224"
                                 y3="-0.74539"
                                 z3="2.48837"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.057787"
                                 y3="1.279101"
                                 z3="1.058433"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.059978"
                                 y3="1.272352"
                                 z3="-1.051975"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.41261"
                                 y3="-3.012829"
                                 z3="-0.351979"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5748,-3.0887,-1.8763;-.1052,.0974,-5.2999;-.4834,3.1474,1.7248;2.9801,-.6842,1.9236;-.1376,-.0723,-3.5562;2.4941,2.5289,-.0023;-.1242,-.067,3.5829;3.8425,3.6346,.0017;-.0744,.1278,5.3237;.4108,-3.071,1.8636;3.0088,-.629,-1.9257;-.4949,3.1528,-1.7092;.4918,-.6543,-1.2734;-1.6825,.0117,-.0069;.3002,1.5544,.0006;.4726,-.6506,1.2822;-1.2877,-3.0684,1.3293;.0692,1.7426,-2.9739;-1.8312,-.2153,3.2151;2.9332,1.3452,-1.3677;-2.1498,2.1514,-1.548;3.2272,-.8607,-.0194;-2.1434,2.1562,1.556;.9807,-3.3184,-.0256;.0853,1.7558,2.9794;-1.2935,-3.1099,-1.3482;2.9291,1.3202,1.3217;-1.8362,-.2585,-3.1758;2.0291,-.1456,-3.4146;-.9682,4.4183,-2.8008;1.3281,3.5345,-1.3527;.1816,-2.0537,3.4754;2.4715,-2.4432,-2.0784;-.911,3.9915,.0026;2.4307,-2.4461,2.0387;-.1459,.0227,.0001;.6593,-4.6751,2.5185;2.0465,-.1212,3.4063;.1717,-2.0881,-3.4357;1.3355,3.5383,1.3445;.7886,-4.6828,-2.5384;4.6498,-.6878,-2.5082;-.9549,4.421,2.8079;4.6312,-.7454,2.4884;-2.0578,1.2791,1.0584;-2.06,1.2724,-1.052;-1.4126,-3.0128,-.352;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29400805</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00670586</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">0.00140435</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">0.00670586</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140435</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02159575</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">0.00506463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.588841"
                                 y3="-3.089166"
                                 z3="-1.880911"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.109892"
                                 y3="0.096135"
                                 z3="-5.29901"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.480934"
                                 y3="3.146555"
                                 z3="1.727138"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.979211"
                                 y3="-0.68786"
                                 z3="1.924166"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.139004"
                                 y3="-0.074242"
                                 z3="-3.555218"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494451"
                                 y3="2.530387"
                                 z3="-0.002728"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.121554"
                                 y3="-0.065393"
                                 z3="3.588976"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.843073"
                                 y3="3.635871"
                                 z3="0.001383"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.070684"
                                 y3="0.13405"
                                 z3="5.328955"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.392825"
                                 y3="-3.066527"
                                 z3="1.86695"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.01196"
                                 y3="-0.621866"
                                 z3="-1.924804"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.496599"
                                 y3="3.151154"
                                 z3="-1.707112"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.49294"
                                 y3="-0.654717"
                                 z3="-1.272109"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.682472"
                                 y3="0.012106"
                                 z3="-0.004793"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.300906"
                                 y3="1.553641"
                                 z3="0.001982"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.472033"
                                 y3="-0.651445"
                                 z3="1.284213"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.305957"
                                 y3="-3.063339"
                                 z3="1.33515"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.067833"
                                 y3="1.73962"
                                 z3="-2.972941"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.828561"
                                 y3="-0.210605"
                                 z3="3.220967"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.93394"
                                 y3="1.348105"
                                 z3="-1.37188"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149184"
                                 y3="2.146668"
                                 z3="-1.546194"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.2296"
                                 y3="-0.858376"
                                 z3="-0.021827"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.139764"
                                 y3="2.153195"
                                 z3="1.560378"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.962908"
                                 y3="-3.317008"
                                 z3="-0.025935"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.089687"
                                 y3="1.757832"
                                 z3="2.981644"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.294771"
                                 y3="-3.115212"
                                 z3="-1.369789"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.92969"
                                 y3="1.319964"
                                 z3="1.316778"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.83661"
                                 y3="-0.263827"
                                 z3="-3.1725"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.028358"
                                 y3="-0.149719"
                                 z3="-3.414678"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.972669"
                                 y3="4.415503"
                                 z3="-2.798859"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.326642"
                                 y3="3.534196"
                                 z3="-1.353306"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.184426"
                                 y3="-2.048697"
                                 z3="3.483042"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.474836"
                                 y3="-2.441946"
                                 z3="-2.077432"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.911804"
                                 y3="3.989348"
                                 z3="0.00402"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.427386"
                                 y3="-2.445543"
                                 z3="2.036479"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.145941"
                                 y3="0.021842"
                                 z3="0.000313"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.647832"
                                 y3="-4.670507"
                                 z3="2.515935"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.049631"
                                 y3="-0.117276"
                                 z3="3.406051"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.175997"
                                 y3="-2.090829"
                                 z3="-3.439206"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.337145"
                                 y3="3.539798"
                                 z3="1.343355"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.80472"
                                 y3="-4.685568"
                                 z3="-2.538539"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.651906"
                                 y3="-0.682395"
                                 z3="-2.509482"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.953338"
                                 y3="4.421097"
                                 z3="2.808594"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.630963"
                                 y3="-0.749696"
                                 z3="2.487213"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.053734"
                                 y3="1.275202"
                                 z3="1.065262"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.057746"
                                 y3="1.265967"
                                 z3="-1.053131"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.408792"
                                 y3="-3.012536"
                                 z3="-0.372197"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29421863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00560851</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">0.00125694</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">0.00560851</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125694</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02695193</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">0.00421048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.600775"
                                 y3="-3.089537"
                                 z3="-1.882866"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.114859"
                                 y3="0.09297"
                                 z3="-5.297745"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.478827"
                                 y3="3.145759"
                                 z3="1.729162"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.979853"
                                 y3="-0.690873"
                                 z3="1.925248"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.141396"
                                 y3="-0.076766"
                                 z3="-3.553695"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494826"
                                 y3="2.531385"
                                 z3="-0.002824"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.119427"
                                 y3="-0.065114"
                                 z3="3.593304"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.843744"
                                 y3="3.636398"
                                 z3="0.001155"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.069237"
                                 y3="0.138088"
                                 z3="5.332551"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.379575"
                                 y3="-3.062715"
                                 z3="1.869581"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.014374"
                                 y3="-0.615235"
                                 z3="-1.922982"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.49793"
                                 y3="3.149894"
                                 z3="-1.705034"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.493146"
                                 y3="-0.654703"
                                 z3="-1.27029"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.682877"
                                 y3="0.01093"
                                 z3="-0.00174"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.301308"
                                 y3="1.552564"
                                 z3="0.003484"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.473133"
                                 y3="-0.653694"
                                 z3="1.285377"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.317613"
                                 y3="-3.062682"
                                 z3="1.336167"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066622"
                                 y3="1.736245"
                                 z3="-2.971676"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.825865"
                                 y3="-0.208303"
                                 z3="3.223687"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.934777"
                                 y3="1.350322"
                                 z3="-1.37629"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.150411"
                                 y3="2.14616"
                                 z3="-1.542597"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.233058"
                                 y3="-0.856138"
                                 z3="-0.023357"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.138395"
                                 y3="2.154266"
                                 z3="1.561319"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.952852"
                                 y3="-3.316793"
                                 z3="-0.02258"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.092966"
                                 y3="1.758562"
                                 z3="2.982837"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.293783"
                                 y3="-3.118331"
                                 z3="-1.387063"/>
                           <atom elementType="O"
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                                 x3="2.93084"
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                                 y3="-0.155314"
                                 z3="-3.413709"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.974973"
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                                 z3="-2.797669"/>
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                                 id="a31"
                                 x3="1.325736"
                                 y3="3.532935"
                                 z3="-1.354233"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.185489"
                                 y3="-2.046541"
                                 z3="3.487387"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.476703"
                                 y3="-2.441581"
                                 z3="-2.074205"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.911694"
                                 y3="3.988368"
                                 z3="0.005093"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.427384"
                                 y3="-2.445237"
                                 z3="2.035444"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.146382"
                                 y3="0.020586"
                                 z3="0.001247"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.639682"
                                 y3="-4.666528"
                                 z3="2.51456"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.052664"
                                 y3="-0.113567"
                                 z3="3.405605"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.176771"
                                 y3="-2.093576"
                                 z3="-3.440703"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.338717"
                                 y3="3.540675"
                                 z3="1.342378"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.818212"
                                 y3="-4.687764"
                                 z3="-2.536396"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.653104"
                                 y3="-0.678914"
                                 z3="-2.51037"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.951156"
                                 y3="4.421268"
                                 z3="2.809441"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.632261"
                                 y3="-0.752124"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.054656"
                                 y3="1.277941"
                                 z3="1.062919"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.060735"
                                 y3="1.266642"
                                 z3="-1.047049"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.407159"
                                 y3="-3.012606"
                                 z3="-0.399149"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29425776</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477027</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">0.00104852</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">0.00477027</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104852</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00891974</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">0.00144100</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.599694"
                                 y3="-3.088689"
                                 z3="-1.882194"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.115556"
                                 y3="0.093055"
                                 z3="-5.29805"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.478857"
                                 y3="3.145592"
                                 z3="1.729242"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.98022"
                                 y3="-0.690986"
                                 z3="1.925042"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.1421"
                                 y3="-0.076384"
                                 z3="-3.553891"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495065"
                                 y3="2.531918"
                                 z3="-0.002301"/>
                           <atom elementType="Mo"
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                                 x3="-0.120163"
                                 y3="-0.065226"
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                           <atom elementType="O"
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                                 x3="3.84395"
                                 y3="3.636885"
                                 z3="0.001555"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.070971"
                                 y3="0.137209"
                                 z3="5.331418"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.379596"
                                 y3="-3.062128"
                                 z3="1.868128"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.013864"
                                 y3="-0.61408"
                                 z3="-1.922989"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.497519"
                                 y3="3.149977"
                                 z3="-1.705148"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.492347"
                                 y3="-0.653657"
                                 z3="-1.270545"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.683304"
                                 y3="0.010966"
                                 z3="-0.0010"/>
                           <atom elementType="O"
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                                 x3="0.301463"
                                 y3="1.55269"
                                 z3="0.003636"/>
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                                 x3="0.473602"
                                 y3="-0.654038"
                                 z3="1.284207"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.317832"
                                 y3="-3.063082"
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                                 y3="1.736642"
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                                 y3="-0.20769"
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                                 y3="1.350763"
                                 z3="-1.376481"/>
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                                 id="a21"
                                 x3="-2.149371"
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                                 z3="-1.544791"/>
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                                 y3="-0.855939"
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                                 id="a23"
                                 x3="-2.137777"
                                 y3="2.153092"
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                                 id="a30"
                                 x3="-0.974444"
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                                 z3="-2.797773"/>
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                                 id="a31"
                                 x3="1.326064"
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                                 z3="-1.354082"/>
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                                 x3="0.182645"
                                 y3="-2.047354"
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                                 y3="-2.440889"
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                                 y3="-2.092814"
                                 z3="-3.440697"/>
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                                 y3="3.540936"
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                                 y3="-4.686905"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.5997,-3.0887,-1.8822;-.1156,.0931,-5.298;-.4789,3.1456,1.7292;2.9802,-.691,1.925;-.1421,-.0764,-3.5539;2.4951,2.5319,-.0023;-.1202,-.0652,3.5921;3.8439,3.6369,.0016;-.071,.1372,5.3314;.3796,-3.0621,1.8681;3.0139,-.6141,-1.923;-.4975,3.15,-1.7051;.4923,-.6537,-1.2705;-1.6833,.011,-.001;.3015,1.5527,.0036;.4736,-.654,1.2842;-1.3178,-3.0631,1.3328;.0673,1.7366,-2.9719;-1.8262,-.2077,3.2214;2.9351,1.3508,-1.3765;-2.1494,2.145,-1.5448;3.2337,-.8559,-.0235;-2.1378,2.1531,1.5624;.9553,-3.3178,-.021;.0931,1.7585,2.9825;-1.2917,-3.1168,-1.3826;2.9314,1.32,1.3125;-1.8389,-.2638,-3.1678;2.0261,-.1553,-3.4136;-.9744,4.4133,-2.7978;1.3261,3.5331,-1.3541;.1826,-2.0474,3.4848;2.4753,-2.4409,-2.0736;-.9117,3.9881,.005;2.4281,-2.4456,2.0354;-.1468,.021,.0012;.6383,-4.6659,2.5145;2.052,-.114,3.4048;.1751,-2.0928,-3.4407;1.3387,3.5409,1.3425;.8166,-4.6869,-2.5358;4.6523,-.679,-2.5111;-.9514,4.421,2.8095;4.6325,-.752,2.4866;-2.0525,1.2751,1.067;-2.0584,1.2638,-1.0527;-1.4042,-3.0147,-.3902;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29429828</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411067</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">0.00086975</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">0.00411067</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086975</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00686823</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">0.00219647</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>
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                                 id="a1"
                                 x3="0.603414"
                                 y3="-3.086866"
                                 z3="-1.881343"/>
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                                 x3="-0.118696"
                                 y3="0.090938"
                                 z3="-5.298842"/>
                           <atom elementType="Mo"
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                                 x3="-0.478577"
                                 y3="3.144187"
                                 z3="1.730149"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.982063"
                                 y3="-0.693734"
                                 z3="1.925645"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.144469"
                                 y3="-0.077619"
                                 z3="-3.554346"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495608"
                                 y3="2.533552"
                                 z3="-0.000677"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.119911"
                                 y3="-0.065827"
                                 z3="3.591307"/>
                           <atom elementType="O"
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                                 x3="3.844345"
                                 y3="3.638227"
                                 z3="0.002648"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.072865"
                                 y3="0.136118"
                                 z3="5.330597"/>
                           <atom elementType="Mo"
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                                 x3="0.37364"
                                 y3="-3.059108"
                                 z3="1.865046"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.014465"
                                 y3="-0.607212"
                                 z3="-1.921909"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.497463"
                                 y3="3.148573"
                                 z3="-1.70442"/>
                           <atom elementType="O"
                                 id="a13"
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                                 y3="-0.651295"
                                 z3="-1.271109"/>
                           <atom elementType="O"
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                                 x3="-1.683115"
                                 y3="0.011949"
                                 z3="0.001588"/>
                           <atom elementType="O"
                                 id="a15"
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                                 y3="1.551842"
                                 z3="0.00513"/>
                           <atom elementType="O"
                                 id="a16"
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                                 y3="-0.657302"
                                 z3="1.281898"/>
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                                 y3="-3.063753"
                                 z3="1.327919"/>
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                                 z3="-1.379271"/>
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                                 z3="-1.544792"/>
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                                 y3="-0.854316"
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                                 id="a23"
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                                 z3="1.562465"/>
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                                 id="a24"
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                                 y3="-3.320536"
                                 z3="-0.015435"/>
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                                 id="a25"
                                 x3="0.094689"
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                                 id="a26"
                                 x3="-1.286462"
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                                 y3="-2.048649"
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                                 id="a33"
                                 x3="2.472341"
                                 y3="-2.438862"
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                                 id="a34"
                                 x3="-0.911472"
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                                 id="a35"
                                 x3="2.431587"
                                 y3="-2.446961"
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                                 x3="-0.147112"
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                                 x3="0.632046"
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                                 x3="2.052628"
                                 y3="-0.113803"
                                 z3="3.403325"/>
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                                 id="a39"
                                 x3="0.172276"
                                 y3="-2.092898"
                                 z3="-3.441396"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339143"
                                 y3="3.541503"
                                 z3="1.342005"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.819852"
                                 y3="-4.685944"
                                 z3="-2.532985"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.651504"
                                 y3="-0.677828"
                                 z3="-2.513333"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.951356"
                                 y3="4.419916"
                                 z3="2.809826"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.634526"
                                 y3="-0.752796"
                                 z3="2.487264"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.052273"
                                 y3="1.274437"
                                 z3="1.066604"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.0594"
                                 y3="1.262829"
                                 z3="-1.052333"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.401122"
                                 y3="-3.017496"
                                 z3="-0.386691"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6034,-3.0869,-1.8813;-.1187,.0909,-5.2988;-.4786,3.1442,1.7301;2.9821,-.6937,1.9256;-.1445,-.0776,-3.5543;2.4956,2.5336,-.0007;-.1199,-.0658,3.5913;3.8443,3.6382,.0026;-.0729,.1361,5.3306;.3736,-3.0591,1.865;3.0145,-.6072,-1.9219;-.4975,3.1486,-1.7044;.4909,-.6513,-1.2711;-1.6831,.0119,.0016;.302,1.5518,.0051;.476,-.6573,1.2819;-1.3234,-3.0638,1.3279;.0687,1.735,-2.9719;-1.8252,-.2061,3.2183;2.9366,1.3528,-1.3793;-2.1493,2.1436,-1.5448;3.2377,-.8543,-.0241;-2.1376,2.1527,1.5625;.9569,-3.3205,-.0154;.0947,1.7582,2.9817;-1.2865,-3.1127,-1.3807;2.9334,1.3199,1.3106;-1.8412,-.2603,-3.1662;2.0245,-.1584,-3.4133;-.9742,4.4112,-2.7979;1.3263,3.5318,-1.3544;.1779,-2.0486,3.4807;2.4723,-2.4389,-2.0689;-.9115,3.9869,.0049;2.4316,-2.447,2.0352;-.1471,.0208,.0016;.632,-4.6627,2.5142;2.0526,-.1138,3.4033;.1723,-2.0929,-3.4414;1.3391,3.5415,1.342;.8199,-4.6859,-2.533;4.6515,-.6778,-2.5133;-.9514,4.4199,2.8098;4.6345,-.7528,2.4873;-2.0523,1.2744,1.0666;-2.0594,1.2628,-1.0523;-1.4011,-3.0175,-.3867;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29447542</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00454847</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">0.00075499</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">0.00454847</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075499</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00814267</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">0.00211330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.607793"
                                 y3="-3.085025"
                                 z3="-1.881509"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.121664"
                                 y3="0.089363"
                                 z3="-5.299854"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.478828"
                                 y3="3.143007"
                                 z3="1.730789"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.983862"
                                 y3="-0.697577"
                                 z3="1.926697"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.147092"
                                 y3="-0.079276"
                                 z3="-3.555265"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495869"
                                 y3="2.535188"
                                 z3="0.001796"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.118924"
                                 y3="-0.066383"
                                 z3="3.591096"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844695"
                                 y3="3.63926"
                                 z3="0.004556"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.072534"
                                 y3="0.135217"
                                 z3="5.330235"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.367448"
                                 y3="-3.056532"
                                 z3="1.861473"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.015245"
                                 y3="-0.599069"
                                 z3="-1.920749"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.497001"
                                 y3="3.146996"
                                 z3="-1.704089"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.489085"
                                 y3="-0.64942"
                                 z3="-1.27238"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.684031"
                                 y3="0.010525"
                                 z3="0.0050"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.301966"
                                 y3="1.55079"
                                 z3="0.007143"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.477927"
                                 y3="-0.661924"
                                 z3="1.279714"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.329524"
                                 y3="-3.064055"
                                 z3="1.32722"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.069931"
                                 y3="1.732888"
                                 z3="-2.971928"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.82409"
                                 y3="-0.205143"
                                 z3="3.217429"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.937989"
                                 y3="1.354737"
                                 z3="-1.381586"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149281"
                                 y3="2.142618"
                                 z3="-1.545706"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.241837"
                                 y3="-0.852523"
                                 z3="-0.024305"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.138027"
                                 y3="2.153112"
                                 z3="1.562704"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.957197"
                                 y3="-3.323207"
                                 z3="-0.010902"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.095755"
                                 y3="1.757985"
                                 z3="2.980656"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.281816"
                                 y3="-3.107838"
                                 z3="-1.379882"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.935164"
                                 y3="1.319481"
                                 z3="1.308726"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.844086"
                                 y3="-0.258902"
                                 z3="-3.166293"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.022957"
                                 y3="-0.161149"
                                 z3="-3.413419"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.972814"
                                 y3="4.409026"
                                 z3="-2.798619"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.327086"
                                 y3="3.529886"
                                 z3="-1.354643"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.175717"
                                 y3="-2.049074"
                                 z3="3.478112"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.468945"
                                 y3="-2.436057"
                                 z3="-2.063919"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.91076"
                                 y3="3.985841"
                                 z3="0.004158"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.436087"
                                 y3="-2.448605"
                                 z3="2.035825"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.147621"
                                 y3="0.019842"
                                 z3="0.001971"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.62704"
                                 y3="-4.659054"
                                 z3="2.514703"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.053293"
                                 y3="-0.113525"
                                 z3="3.402021"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.170233"
                                 y3="-2.093207"
                                 z3="-3.442462"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339455"
                                 y3="3.54212"
                                 z3="1.341456"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.823691"
                                 y3="-4.684887"
                                 z3="-2.531472"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.650686"
                                 y3="-0.676039"
                                 z3="-2.515444"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.951341"
                                 y3="4.419318"
                                 z3="2.809687"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.636416"
                                 y3="-0.753361"
                                 z3="2.488828"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.052787"
                                 y3="1.274525"
                                 z3="1.066833"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.060288"
                                 y3="1.262252"
                                 z3="-1.052834"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.401127"
                                 y3="-3.018205"
                                 z3="-0.387203"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29451061</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00465606</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">0.00075746</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">0.00465606</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075746</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00793418</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">0.00222848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.610855"
                                 y3="-3.083098"
                                 z3="-1.883334"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.121787"
                                 y3="0.089848"
                                 z3="-5.301441"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.480227"
                                 y3="3.141395"
                                 z3="1.730523"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.985095"
                                 y3="-0.702449"
                                 z3="1.927892"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.148277"
                                 y3="-0.080824"
                                 z3="-3.557181"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495554"
                                 y3="2.536904"
                                 z3="0.004865"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.116841"
                                 y3="-0.066753"
                                 z3="3.591964"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844624"
                                 y3="3.640404"
                                 z3="0.006755"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.068105"
                                 y3="0.134859"
                                 z3="5.330966"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.362455"
                                 y3="-3.055483"
                                 z3="1.857645"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.016362"
                                 y3="-0.591135"
                                 z3="-1.919874"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.49654"
                                 y3="3.144484"
                                 z3="-1.704611"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.487538"
                                 y3="-0.64841"
                                 z3="-1.274811"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.684345"
                                 y3="0.010132"
                                 z3="0.005783"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.301509"
                                 y3="1.549107"
                                 z3="0.009403"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.47823"
                                 y3="-0.667654"
                                 z3="1.278001"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.336066"
                                 y3="-3.063478"
                                 z3="1.332793"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071206"
                                 y3="1.73064"
                                 z3="-2.972074"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.823019"
                                 y3="-0.204709"
                                 z3="3.2208"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.939221"
                                 y3="1.35569"
                                 z3="-1.382524"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149435"
                                 y3="2.140703"
                                 z3="-1.545337"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.244984"
                                 y3="-0.851487"
                                 z3="-0.023765"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.139162"
                                 y3="2.15248"
                                 z3="1.561843"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.955292"
                                 y3="-3.32499"
                                 z3="-0.008906"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.096071"
                                 y3="1.757898"
                                 z3="2.979319"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.279418"
                                 y3="-3.101566"
                                 z3="-1.379947"/>
                           <atom elementType="O"
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                                 x3="2.935972"
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                                 y3="-0.162792"
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                                 id="a30"
                                 x3="-0.971888"
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                                 z3="-2.799798"/>
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                                 id="a31"
                                 x3="1.327716"
                                 y3="3.527335"
                                 z3="-1.354931"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.178015"
                                 y3="-2.047695"
                                 z3="3.478352"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.465267"
                                 y3="-2.432735"
                                 z3="-2.05958"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.910309"
                                 y3="3.984064"
                                 z3="0.002736"/>
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                                 id="a35"
                                 x3="2.44108"
                                 y3="-2.451023"
                                 z3="2.038413"/>
                           <atom elementType="P"
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                                 x3="-0.14782"
                                 y3="0.018117"
                                 z3="0.001712"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.624646"
                                 y3="-4.655544"
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                           <atom elementType="O"
                                 id="a38"
                                 x3="2.053729"
                                 y3="-0.113069"
                                 z3="3.401042"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.170114"
                                 y3="-2.093394"
                                 z3="-3.444444"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339258"
                                 y3="3.542533"
                                 z3="1.340591"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.825241"
                                 y3="-4.68366"
                                 z3="-2.532558"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.650634"
                                 y3="-0.674479"
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                                 x3="-0.952613"
                                 y3="4.418284"
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                           <atom elementType="O"
                                 id="a44"
                                 x3="4.637723"
                                 y3="-0.753424"
                                 z3="2.491106"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.053689"
                                 y3="1.274023"
                                 z3="1.065231"/>
                           <atom elementType="H"
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                                 x3="-2.061656"
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                                 z3="-1.049336"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.404841"
                                 y3="-3.012367"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29453405</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00327975</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">0.00065131</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">0.00327975</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065131</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00894564</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">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.612625"
                                 y3="-3.080979"
                                 z3="-1.886098"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.119939"
                                 y3="0.092146"
                                 z3="-5.302748"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.482115"
                                 y3="3.139503"
                                 z3="1.729799"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.986071"
                                 y3="-0.707741"
                                 z3="1.928707"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.148455"
                                 y3="-0.081797"
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                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494804"
                                 y3="2.538892"
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                           <atom elementType="Mo"
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                                 x3="-0.113921"
                                 y3="-0.066886"
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                           <atom elementType="O"
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                                 y3="0.135759"
                                 z3="5.332692"/>
                           <atom elementType="Mo"
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                                 x3="0.358065"
                                 y3="-3.055358"
                                 z3="1.853981"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.017508"
                                 y3="-0.583833"
                                 z3="-1.919138"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.496242"
                                 y3="3.141984"
                                 z3="-1.705663"/>
                           <atom elementType="O"
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                                 x3="0.486215"
                                 y3="-0.648013"
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                                 x3="-1.684515"
                                 y3="0.007564"
                                 z3="0.00687"/>
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                                 y3="1.547106"
                                 z3="0.011752"/>
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                                 x3="-1.343149"
                                 y3="-3.062073"
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                                 z3="-1.355161"/>
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                                 x3="0.182403"
                                 y3="-2.044741"
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                                 y3="3.542874"
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                                 y3="-4.682093"
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                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6126,-3.081,-1.8861;-.1199,.0921,-5.3027;-.4821,3.1395,1.7298;2.9861,-.7077,1.9287;-.1485,-.0818,-3.559;2.4948,2.5389,.0081;-.1139,-.0669,3.5938;3.8444,3.6417,.0087;-.0613,.1358,5.3327;.3581,-3.0554,1.854;3.0175,-.5838,-1.9191;-.4962,3.142,-1.7057;.4862,-.648,-1.2772;-1.6845,.0076,.0069;.3007,1.5471,.0118;.4773,-.6734,1.2766;-1.3431,-3.0621,1.3404;.0721,1.7289,-2.972;-1.8215,-.2032,3.2262;2.94,1.3559,-1.3826;-2.1493,2.1382,-1.5458;3.2471,-.8515,-.0227;-2.1404,2.1506,1.5612;.9517,-3.3256,-.008;.0965,1.7581,2.978;-1.2786,-3.0963,-1.381;2.9363,1.3181,1.3049;-1.8465,-.261,-3.1745;2.0247,-.1637,-3.4169;-.9717,4.4035,-2.8007;1.3279,3.525,-1.3552;.1824,-2.0447,3.4801;2.4618,-2.4293,-2.056;-.9103,3.9818,.0015;2.4455,-2.4541,2.0427;-.148,.016,.0013;.6228,-4.6524,2.5183;2.0542,-.1118,3.3996;.1708,-2.0933,-3.4469;1.339,3.5429,1.3396;.8246,-4.6821,-2.5352;4.6512,-.6729,-2.5162;-.9546,4.4169,2.8071;4.6387,-.7535,2.493;-2.0544,1.2721,1.0644;-2.0616,1.2601,-1.0487;-1.4087,-3.0034,-.3928;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29456023</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213166</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">0.00053855</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">0.00213166</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053855</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00319038</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">0.00103174</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">
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                                 x3="0.611871"
                                 y3="-3.079837"
                                 z3="-1.887193"/>
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                                 y3="0.09379"
                                 z3="-5.302882"/>
                           <atom elementType="Mo"
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                                 z3="1.729279"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.986544"
                                 y3="-0.709632"
                                 z3="1.92843"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.147892"
                                 y3="-0.081744"
                                 z3="-3.559318"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494454"
                                 y3="2.540061"
                                 z3="0.009405"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.112763"
                                 y3="-0.067121"
                                 z3="3.595006"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844593"
                                 y3="3.642279"
                                 z3="0.00855"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.058501"
                                 y3="0.137017"
                                 z3="5.333794"/>
                           <atom elementType="Mo"
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                                 x3="0.357502"
                                 y3="-3.056004"
                                 z3="1.852491"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.017808"
                                 y3="-0.581717"
                                 z3="-1.918899"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.496273"
                                 y3="3.141429"
                                 z3="-1.706386"/>
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                                 id="a13"
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                                 y3="-0.648045"
                                 z3="-1.277842"/>
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                                 y3="0.006226"
                                 z3="0.005458"/>
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                                 y3="1.546179"
                                 z3="0.012592"/>
                           <atom elementType="O"
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                                 x3="2.446681"
                                 y3="-2.455824"
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                                 z3="0.000877"/>
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                                 y3="-0.110393"
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                                 id="a39"
                                 x3="0.171001"
                                 y3="-2.093138"
                                 z3="-3.448077"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339454"
                                 y3="3.543001"
                                 z3="1.33908"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.822422"
                                 y3="-4.680899"
                                 z3="-2.536523"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.65178"
                                 y3="-0.67223"
                                 z3="-2.514864"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.955348"
                                 y3="4.415966"
                                 z3="2.80645"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.639138"
                                 y3="-0.753611"
                                 z3="2.493007"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.054089"
                                 y3="1.269878"
                                 z3="1.065864"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061341"
                                 y3="1.258974"
                                 z3="-1.049972"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.408567"
                                 y3="-3.000702"
                                 z3="-0.392645"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6119,-3.0798,-1.8872;-.1179,.0938,-5.3029;-.4827,3.1385,1.7293;2.9865,-.7096,1.9284;-.1479,-.0817,-3.5593;2.4945,2.5401,.0094;-.1128,-.0671,3.595;3.8446,3.6423,.0086;-.0585,.137,5.3338;.3575,-3.056,1.8525;3.0178,-.5817,-1.9189;-.4963,3.1414,-1.7064;.4858,-.648,-1.2778;-1.6853,.0062,.0055;.3003,1.5462,.0126;.4759,-.6753,1.2759;-1.345,-3.0616,1.3423;.0718,1.7288,-2.9718;-1.8209,-.2013,3.2284;2.9397,1.3554,-1.3824;-2.1493,2.1377,-1.546;3.247,-.8525,-.0217;-2.1405,2.149,1.5614;.9507,-3.3248,-.0072;.097,1.7584,2.9773;-1.2787,-3.0967,-1.3809;2.9367,1.3185,1.3041;-1.8462,-.2612,-3.1764;2.0261,-.1639,-3.4179;-.9724,4.4035,-2.8006;1.3276,3.5243,-1.3554;.1835,-2.0429,3.4804;2.4609,-2.4281,-2.0547;-.9102,3.9808,.0017;2.4467,-2.4558,2.0459;-.1486,.0153,.0009;.622,-4.6521,2.5186;2.0541,-.1104,3.3978;.171,-2.0931,-3.4481;1.3395,3.543,1.3391;.8224,-4.6809,-2.5365;4.6518,-.6722,-2.5149;-.9553,4.416,2.8064;4.6391,-.7536,2.493;-2.0541,1.2699,1.0659;-2.0613,1.259,-1.05;-1.4086,-3.0007,-.3926;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29457861</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204745</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">0.00044038</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">0.00204745</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044038</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00533127</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">0.00151852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.61131"
                                 y3="-3.0778"
                                 z3="-1.888416"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.115535"
                                 y3="0.095288"
                                 z3="-5.302634"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.483037"
                                 y3="3.136364"
                                 z3="1.728697"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.987921"
                                 y3="-0.712579"
                                 z3="1.927792"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.147534"
                                 y3="-0.08187"
                                 z3="-3.559356"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494261"
                                 y3="2.542059"
                                 z3="0.011626"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.111179"
                                 y3="-0.06825"
                                 z3="3.597216"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.845516"
                                 y3="3.642929"
                                 z3="0.007542"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.055696"
                                 y3="0.139326"
                                 z3="5.335756"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.356624"
                                 y3="-3.057098"
                                 z3="1.850283"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.018052"
                                 y3="-0.578047"
                                 z3="-1.918489"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.496349"
                                 y3="3.141058"
                                 z3="-1.707336"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.484953"
                                 y3="-0.648095"
                                 z3="-1.278597"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.686542"
                                 y3="0.005803"
                                 z3="0.00409"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.300021"
                                 y3="1.544599"
                                 z3="0.013944"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.473764"
                                 y3="-0.677733"
                                 z3="1.274436"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.347156"
                                 y3="-3.06149"
                                 z3="1.343438"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.07042"
                                 y3="1.728657"
                                 z3="-2.971277"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.819966"
                                 y3="-0.197424"
                                 z3="3.230758"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.938583"
                                 y3="1.354683"
                                 z3="-1.382405"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149634"
                                 y3="2.138114"
                                 z3="-1.545425"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.246232"
                                 y3="-0.854244"
                                 z3="-0.019973"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.140743"
                                 y3="2.147086"
                                 z3="1.560966"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.950015"
                                 y3="-3.322796"
                                 z3="-0.00462"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.098281"
                                 y3="1.758452"
                                 z3="2.976124"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.278499"
                                 y3="-3.100202"
                                 z3="-1.381371"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.938433"
                                 y3="1.319754"
                                 z3="1.302855"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.846066"
                                 y3="-0.261798"
                                 z3="-3.178381"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.027801"
                                 y3="-0.164839"
                                 z3="-3.419285"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.973374"
                                 y3="4.404133"
                                 z3="-2.800027"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.32692"
                                 y3="3.523396"
                                 z3="-1.356092"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.183334"
                                 y3="-2.040385"
                                 z3="3.479657"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.459978"
                                 y3="-2.426251"
                                 z3="-2.052252"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.909574"
                                 y3="3.979329"
                                 z3="0.002666"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.447954"
                                 y3="-2.458332"
                                 z3="2.051221"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.149657"
                                 y3="0.014558"
                                 z3="0.000477"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.619799"
                                 y3="-4.652641"
                                 z3="2.518037"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.054216"
                                 y3="-0.107486"
                                 z3="3.394115"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.170947"
                                 y3="-2.093399"
                                 z3="-3.449866"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.340983"
                                 y3="3.543068"
                                 z3="1.338244"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.820807"
                                 y3="-4.678781"
                                 z3="-2.537368"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.652552"
                                 y3="-0.670261"
                                 z3="-2.512724"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.955812"
                                 y3="4.414001"
                                 z3="2.805796"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.640441"
                                 y3="-0.754518"
                                 z3="2.492676"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.05512"
                                 y3="1.268096"
                                 z3="1.065193"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061888"
                                 y3="1.258629"
                                 z3="-1.050502"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.407026"
                                 y3="-2.999124"
                                 z3="-0.392845"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29460121</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162581</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">0.00037502</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">0.00162581</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037502</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261477</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">0.00091763</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.612331"
                                 y3="-3.076448"
                                 z3="-1.888695"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.115862"
                                 y3="0.09478"
                                 z3="-5.302498"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.482805"
                                 y3="3.135032"
                                 z3="1.728715"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.988848"
                                 y3="-0.714187"
                                 z3="1.927582"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.148129"
                                 y3="-0.082061"
                                 z3="-3.559253"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.494452"
                                 y3="2.543062"
                                 z3="0.013155"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.110632"
                                 y3="-0.069288"
                                 z3="3.598534"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.846391"
                                 y3="3.64304"
                                 z3="0.0067"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.055255"
                                 y3="0.140514"
                                 z3="5.336802"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.355366"
                                 y3="-3.057456"
                                 z3="1.849533"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.017939"
                                 y3="-0.575433"
                                 z3="-1.918363"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.496199"
                                 y3="3.14142"
                                 z3="-1.707741"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.484275"
                                 y3="-0.647944"
                                 z3="-1.279216"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.687451"
                                 y3="0.005288"
                                 z3="0.002287"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.299913"
                                 y3="1.544012"
                                 z3="0.014501"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.472714"
                                 y3="-0.678687"
                                 z3="1.273453"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.348412"
                                 y3="-3.061778"
                                 z3="1.344009"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.069506"
                                 y3="1.728553"
                                 z3="-2.9715"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.819503"
                                 y3="-0.195356"
                                 z3="3.231679"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.937376"
                                 y3="1.354652"
                                 z3="-1.382779"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.149631"
                                 y3="2.138857"
                                 z3="-1.545568"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.245173"
                                 y3="-0.854829"
                                 z3="-0.019108"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.140786"
                                 y3="2.146481"
                                 z3="1.561288"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.95003"
                                 y3="-3.321127"
                                 z3="-0.002778"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.099121"
                                 y3="1.758442"
                                 z3="2.975452"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.278115"
                                 y3="-3.102785"
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                                 x3="2.940306"
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                                 y3="3.523004"
                                 z3="-1.35658"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.182124"
                                 y3="-2.039538"
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                           <atom elementType="O"
                                 id="a33"
                                 x3="2.459932"
                                 y3="-2.425108"
                                 z3="-2.050908"/>
                           <atom elementType="O"
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                                 x3="-0.908802"
                                 y3="3.978795"
                                 z3="0.003276"/>
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                                 x3="2.447841"
                                 y3="-2.459084"
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                           <atom elementType="P"
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                                 x3="-0.150477"
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                                 z3="0.000264"/>
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                                 x3="0.618057"
                                 y3="-4.653336"
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                                 id="a38"
                                 x3="2.054495"
                                 y3="-0.106018"
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                                 id="a39"
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                                 y3="-2.093918"
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                                 id="a40"
                                 x3="1.342212"
                                 y3="3.54323"
                                 z3="1.337709"/>
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                                 id="a41"
                                 x3="0.823076"
                                 y3="-4.677572"
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                           <atom elementType="O"
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                                 x3="4.652568"
                                 y3="-0.668272"
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                                 id="a43"
                                 x3="-0.955438"
                                 y3="4.412966"
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                           <atom elementType="O"
                                 id="a44"
                                 x3="4.641401"
                                 y3="-0.755967"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.055133"
                                 y3="1.267073"
                                 z3="1.066132"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061848"
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                                 z3="-1.051199"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.406453"
                                 y3="-2.999674"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
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                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
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                        </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">-14.29461214</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150605</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">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     <list cmlx:templateRef="gradmax">
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032350</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <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">
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                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.61381"
                                 y3="-3.074771"
                                 z3="-1.888608"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.11739"
                                 y3="0.093256"
                                 z3="-5.302566"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.482655"
                                 y3="3.133127"
                                 z3="1.728833"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.990307"
                                 y3="-0.715841"
                                 z3="1.927548"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.149379"
                                 y3="-0.082129"
                                 z3="-3.559193"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.49492"
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                                 z3="0.015437"/>
                           <atom elementType="Mo"
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                                 y3="0.141134"
                                 z3="5.337551"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.354576"
                                 y3="-3.058166"
                                 z3="1.849141"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.017249"
                                 y3="-0.572565"
                                 z3="-1.918379"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.495641"
                                 y3="3.14241"
                                 z3="-1.708222"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.483123"
                                 y3="-0.647725"
                                 z3="-1.280341"/>
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                                 id="a14"
                                 x3="-1.688261"
                                 y3="0.005909"
                                 z3="0.001726"/>
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                                 y3="1.543608"
                                 z3="0.014808"/>
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                                 y3="-0.679404"
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                                 y3="-3.062834"
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                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6138,-3.0748,-1.8886;-.1174,.0933,-5.3026;-.4827,3.1331,1.7288;2.9903,-.7158,1.9275;-.1494,-.0821,-3.5592;2.4949,2.5438,.0154;-.1102,-.0711,3.5997;3.8476,3.6428,.0058;-.0554,.1411,5.3376;.3546,-3.0582,1.8491;3.0172,-.5726,-1.9184;-.4956,3.1424,-1.7082;.4831,-.6477,-1.2803;-1.6883,.0059,.0017;.2999,1.5436,.0148;.472,-.6794,1.2722;-1.349,-3.0628,1.3444;.0687,1.7286,-2.9725;-1.819,-.1938,3.232;2.9354,1.3546,-1.3829;-2.1497,2.1407,-1.5461;3.2432,-.8554,-.0182;-2.1417,2.1466,1.5605;.9512,-3.319,-.0008;.0997,1.758,2.9744;-1.2774,-3.1056,-1.3813;2.9434,1.3211,1.3029;-1.8478,-.2629,-3.1783;2.0267,-.167,-3.4205;-.9721,4.4066,-2.8;1.327,3.5226,-1.3571;.1804,-2.0395,3.4785;2.46,-2.4239,-2.0498;-.9077,3.9785,.0037;2.4473,-2.4595,2.0552;-.1513,.0142,.0001;.6169,-4.6546,2.5169;2.0551,-.1051,3.3908;.1698,-2.0947,-3.4508;1.3435,3.5432,1.3372;.8276,-4.6762,-2.5345;4.652,-.6657,-2.5118;-.955,4.4114,2.8055;4.6429,-.7584,2.4927;-2.0567,1.2677,1.0643;-2.0624,1.261,-1.0514;-1.4061,-3.0015,-.3941;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.29462564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125846</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">0.00029689</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">0.00125846</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029689</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00399184</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">
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                        <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">
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                                 x3="0.614483"
                                 y3="-3.073095"
                                 z3="-1.888516"/>
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                                 z3="-5.303143"/>
                           <atom elementType="Mo"
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                           <atom elementType="Mo"
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                                 x3="2.991341"
                                 y3="-0.717034"
                                 z3="1.927724"/>
                           <atom elementType="Mo"
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                                 x3="-0.150401"
                                 y3="-0.081437"
                                 z3="-3.559518"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495347"
                                 y3="2.544213"
                                 z3="0.0180"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.109751"
                                 y3="-0.072551"
                                 z3="3.599891"/>
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                                 x3="3.848196"
                                 y3="3.642791"
                                 z3="0.005269"/>
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                                 y3="-3.059248"
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                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.015957"
                                 y3="-0.570556"
                                 z3="-1.918407"/>
                           <atom elementType="Mo"
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                                 z3="-1.708854"/>
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                                 z3="-1.281945"/>
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                                 z3="0.00088"/>
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                                 y3="1.543657"
                                 z3="0.014583"/>
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                                 x3="0.168698"
                                 y3="-2.094907"
                                 z3="-3.450725"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.343984"
                                 y3="3.543186"
                                 z3="1.336611"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.831624"
                                 y3="-4.675005"
                                 z3="-2.532571"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.650843"
                                 y3="-0.66379"
                                 z3="-2.511267"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.955306"
                                 y3="4.409768"
                                 z3="2.805019"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.643938"
                                 y3="-0.760634"
                                 z3="2.493026"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.057096"
                                 y3="1.267462"
                                 z3="1.06252"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.062305"
                                 y3="1.26258"
                                 z3="-1.052446"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.406534"
                                 y3="-3.00249"
                                 z3="-0.391991"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="H3Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6145,-3.0731,-1.8885;-.1187,.0921,-5.3031;-.4832,3.1311,1.7288;2.9913,-.717,1.9277;-.1504,-.0814,-3.5595;2.4953,2.5442,.018;-.1098,-.0726,3.5999;3.8482,3.6428,.0053;-.0545,.1409,5.3374;.3546,-3.0592,1.8493;3.016,-.5706,-1.9184;-.4947,3.1436,-1.7089;.4817,-.6474,-1.2819;-1.6889,.0073,.0009;.2997,1.5437,.0146;.4713,-.6799,1.271;-1.3493,-3.0643,1.346;.069,1.7292,-2.9744;-1.8188,-.1937,3.2329;2.9332,1.3544,-1.3819;-2.1493,2.1418,-1.5477;3.2407,-.8559,-.0175;-2.1428,2.1461,1.5594;.9524,-3.3172,-.0001;.0996,1.7574,2.9732;-1.2767,-3.1055,-1.379;2.9465,1.3212,1.3039;-1.8487,-.2622,-3.1785;2.0255,-.1674,-3.4211;-.9702,4.4081,-2.8007;1.3276,3.5224,-1.3576;.1803,-2.0401,3.479;2.4597,-2.4229,-2.0496;-.907,3.9781,.0032;2.4466,-2.4596,2.0564;-.1519,.0143,-.0004;.6176,-4.6554,2.5175;2.0556,-.1053,3.3906;.1687,-2.0949,-3.4507;1.344,3.5432,1.3366;.8316,-4.675,-2.5326;4.6508,-.6638,-2.5113;-.9553,4.4098,2.805;4.6439,-.7606,2.493;-2.0571,1.2675,1.0625;-2.0623,1.2626,-1.0524;-1.4065,-3.0025,-.392;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.29463838</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083610</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">0.00023317</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">0.00083610</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023317</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230039</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">0.00081388</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">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="47">97.90540600 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 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 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">41079.4750 41468.0103 56548.7726</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">47.708</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">39.796</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">187.728</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">275.231</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">122.509</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">124.286</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">184.064</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">190.026</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">31880.63</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">432.88</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">32937.10</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">3.981083</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-8.667 48.751 54.331 65.956 73.998 78.746 82.704 89.061 101.113 102.128 114.814 115.793 119.738 122.913 128.677 130.625 132.230 138.024 139.687 143.342 145.831 151.301 156.619 159.287 162.949 164.644 174.007 174.387 181.515 181.696 190.701 191.108 194.204 197.427 202.160 202.550 205.664 208.200 209.126 211.408 212.569 218.232 220.538 224.766 228.021 235.433 237.307 240.738 246.886 249.894 254.303 260.896 262.517 264.923 267.828 275.631 282.478 300.466 301.826 308.507 313.275 318.502 330.212 335.835 339.020 342.433 344.281 345.711 350.560 359.500 365.967 375.427 378.116 384.736 387.395 394.344 405.405 409.341 415.864 416.951 422.057 431.449 439.679 447.996 455.698 464.545 470.265 475.853 484.855 500.094 509.502 523.268 528.382 534.678 545.367 557.034 571.601 584.254 596.119 606.355 615.322 628.031 644.111 665.363 690.419 697.162 734.492 743.576 749.720 758.947 803.332 808.707 827.777 842.048 850.335 858.519 870.011 872.583 876.085 885.457 891.105 892.785 893.135 895.079 896.045 911.594 941.569 959.101 1012.511 1048.654 1078.646 1124.906 2889.435 2998.309 3161.231</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="19035">-0.064 -0.007 -0.078 0.147 0.020 -0.008 0.112 -0.114 0.111 -0.010 0.114 0.063 0.082 0.154 0.012 -0.014 -0.002 -0.178 -0.031 -0.144 0.045 -0.021 0.007 -0.204 -0.103 -0.044 0.029 0.029 -0.019 -0.095 0.014 -0.129 0.059 -0.125 0.148 0.104 0.026 0.002 -0.010 -0.001 -0.002 -0.067 -0.006 0.001 -0.000 -0.029 -0.006 -0.008 -0.039 -0.026 0.149 0.014 -0.002 -0.033 -0.026 0.115 -0.062 0.027 -0.087 -0.082 -0.017 -0.065 -0.157 0.008 0.002 0.066 0.023 0.075 -0.143 0.021 0.034 0.107 -0.023 0.043 0.024 0.010 -0.043 0.143 -0.044 0.085 -0.082 0.091 -0.142 -0.070 0.039 -0.193 0.016 -0.092 0.055 -0.018 -0.011 -0.062 -0.159 0.012 0.062 0.035 -0.014 -0.134 0.142 -0.017 0.021 -0.086 0.040 0.127 0.159 -0.001 -0.001 -0.020 0.084 0.042 0.033 -0.053 0.194 0.009 0.019 -0.099 0.026 -0.018 0.066 -0.154 -0.077 -0.058 0.049 0.017 -0.192 0.080 0.076 -0.015 -0.021 -0.015 0.205 0.087 -0.001 0.089 -0.175 0.015 -0.080 -0.194 0.022 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                        x3="-0.151935"
                        y3="0.014252"
                        z3="-0.000371"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.617581"
                        y3="-4.655429"
                        z3="2.517453"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.055606"
                        y3="-0.105292"
                        z3="3.390562"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.168698"
                        y3="-2.094907"
                        z3="-3.450725"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.343984"
                        y3="3.543186"
                        z3="1.336611"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.831624"
                        y3="-4.675005"
                        z3="-2.532571"/>
                  <atom elementType="O"
                        id="a42"
                        x3="4.650843"
                        y3="-0.66379"
                        z3="-2.511267"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.955306"
                        y3="4.409768"
                        z3="2.805019"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.643938"
                        y3="-0.760634"
                        z3="2.493026"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.057096"
                        y3="1.267462"
                        z3="1.06252"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.062305"
                        y3="1.26258"
                        z3="-1.052446"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.406534"
                        y3="-3.00249"
                        z3="-0.391991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
               </bondArray>
               <formula concise="H3Mo9O34P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1438.4133609999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.O4P.3H2O.27O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;3*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3/rH3Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12,16H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;10;11;1;3;12;13,14,15,16,36;21;23;26;2;8;9;17;18;19;20;22;24;25;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOOOO1OO1OOOOOP4O1OOOO1O1O1O1HHH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;s26;/rC:.6145,-3.0731,-1.8885;-.1187,.0921,-5.3031;-.4832,3.1311,1.7288;2.9913,-.717,1.9277;-.1504,-.0814,-3.5595;2.4953,2.5442,.018;-.1098,-.0726,3.5999;3.8482,3.6428,.0053;-.0545,.1409,5.3374;.3546,-3.0592,1.8493;3.016,-.5706,-1.9184;-.4947,3.1436,-1.7089;.4817,-.6474,-1.2819;-1.6889,.0073,.0009;.2997,1.5437,.0146;.4713,-.6799,1.271;-1.3493,-3.0643,1.346;.069,1.7292,-2.9744;-1.8188,-.1937,3.2329;2.9332,1.3544,-1.3819;-2.1493,2.1418,-1.5477;3.2407,-.8559,-.0175;-2.1428,2.1461,1.5594;.9524,-3.3172,-.0001;.0996,1.7574,2.9732;-1.2767,-3.1055,-1.379;2.9465,1.3212,1.3039;-1.8487,-.2622,-3.1785;2.0255,-.1674,-3.4211;-.9702,4.4081,-2.8007;1.3276,3.5224,-1.3576;.1803,-2.0401,3.479;2.4597,-2.4229,-2.0496;-.907,3.9781,.0032;2.4466,-2.4596,2.0564;-.1519,.0143,-.0004;.6176,-4.6554,2.5175;2.0556,-.1053,3.3906;.1687,-2.0949,-3.4507;1.344,3.5432,1.3366;.8316,-4.675,-2.5326;4.6508,-.6638,-2.5113;-.9553,4.4098,2.805;4.6439,-.7606,2.493;-2.0571,1.2675,1.0625;-2.0623,1.2626,-1.0524;-1.4065,-3.0025,-.392;/R:/0/N:12,3,5,1,7,10,6,11,4,21,30,23,43,2,28,26,41,9,19,17,37,8,42,44,34,39,32,18,25,24,31,40,29,33,38,35,20,27,22;13,14,15,16,36/E:(14,15)(18,19)(20,21);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</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">-6.042 -5.986 -5.953 -5.887 -5.815 -5.801 -5.784 -5.757 -5.691 -5.548 -3.122 -3.079 -2.951 -2.786 -2.724 -2.625 -2.542 -2.498 -2.450 -2.413</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">0.00000000074820</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00040180056213</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00017091123638</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="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">2.2750 -0.7757 2.2723 2.2408 2.2138 2.3104 2.1924 -0.7544 -0.7754 2.2033 2.2551 2.2615 -1.0277 -0.9220 -1.0597 -1.0279 -0.7980 -0.9310 -0.7319 -0.9140 -0.7580 -0.9247 -0.7535 -0.9292 -0.9291 -0.7793 -0.8815 -0.7297 -0.8936 -0.7451 -0.9106 -0.9474 -0.9196 -0.9084 -0.8964 2.0936 -0.7709 -0.9057 -0.9200 -0.9168 -0.7501 -0.7602 -0.7430 -0.7750 0.2835 0.2836 0.2805</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="47">1.9430 1.9660 1.9417 1.9545 1.9743 1.9328 1.9783 1.9696 1.9664 1.9670 1.9449 1.9467 1.8985 1.9113 1.8966 1.8991 1.9686 1.9376 1.9734 1.9401 1.8790 1.9383 1.8795 1.9388 1.9373 1.8772 1.9491 1.9738 1.9528 1.9711 1.9476 1.9447 1.9435 1.9432 1.9531 2.5560 1.9665 1.9515 1.9479 1.9466 1.9694 1.9695 1.9713 1.9673 0.5496 0.5484 0.5612</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="47">6.1099 4.7799 6.1083 6.1095 6.1116 6.0908 6.1230 4.7536 4.7791 6.1252 6.1119 6.1106 5.0922 4.9687 5.1249 5.0918 4.7990 4.9682 4.7278 4.9472 4.8503 4.9622 4.8450 4.9648 4.9666 4.8733 4.9050 4.7250 4.9143 4.7421 4.9363 4.9758 4.9484 4.9374 4.9152 7.5323 4.7743 4.9275 4.9453 4.9432 4.7491 4.7592 4.7396 4.7771 0.1669 0.1679 0.1583</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="47">3.6721 0.0298 3.6778 3.6952 3.7004 3.6659 3.7063 0.0312 0.0300 3.7045 3.6881 3.6812 0.0370 0.0421 0.0382 0.0370 0.0305 0.0252 0.0307 0.0267 0.0287 0.0242 0.0289 0.0257 0.0252 0.0288 0.0275 0.0310 0.0265 0.0320 0.0267 0.0269 0.0278 0.0278 0.0281 0.8181 0.0301 0.0267 0.0268 0.0270 0.0316 0.0315 0.0320 0.0307 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="47">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 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 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="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="47">3.171926 -1.051429 3.169337 3.156544 3.142486 3.172476 3.141723 -1.025210 -1.051331 3.148093 3.168818 3.166261 -1.120700 -0.790126 -1.142535 -1.122200 -0.977522 -1.212219 -1.008139 -1.196817 -0.750290 -1.209172 -0.745839 -1.198122 -1.210838 -0.758713 -1.159370 -1.003581 -1.160806 -1.017530 -1.174230 -1.202326 -1.195074 -1.188002 -1.168804 1.994656 -1.047921 -1.176515 -1.170761 -1.179472 -1.027196 -1.033411 -1.014445 -1.050883 0.039366 0.037629 0.032211</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="47">2.354317 -0.835644 2.355408 2.366386 2.357520 2.380448 2.351135 -0.799592 -0.835740 2.345192 2.372360 2.356086 -0.877525 -0.672066 -0.890774 -0.881769 -0.801551 -0.931741 -0.807996 -0.928264 -0.860053 -0.925797 -0.852670 -0.916518 -0.919734 -0.882628 -0.915430 -0.794932 -0.954986 -0.775365 -0.953307 -0.966747 -0.949290 -0.944855 -0.956943 1.566219 -0.830878 -0.964282 -0.932755 -0.951194 -0.794132 -0.809992 -0.773259 -0.828359 0.306958 0.307353 0.297388</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="47">2.494292 -0.809488 2.440704 2.445965 2.431655 2.465555 2.432857 -0.753589 -0.808869 2.442017 2.459273 2.439543 -0.935014 -0.687422 -0.933639 -0.912291 -0.866408 -1.016036 -0.830403 -0.997560 -0.962604 -1.024311 -0.951625 -1.005185 -1.004135 -0.949166 -0.978370 -0.812645 -0.977535 -0.744963 -0.997605 -1.048456 -0.991961 -0.997543 -0.968423 1.532789 -0.811822 -0.980799 -0.997493 -1.002196 -0.793306 -0.774263 -0.741080 -0.798532 0.439823 0.437022 0.403243</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-18.36014832 -0.44521030 -0.75362360</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">18.38100125</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">61.20477800 17.12225934 -3.29353802 -20.26287291 2.23410572 -40.94190509</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-276.6782</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">350.8994</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-106.6219</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-311.7572</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-44.8190</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-388.9769</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Phosphorus (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:04  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:04  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:05  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar08-2023 00:38:07  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.21979675</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27265333</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.28842205</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.28898637</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29146575</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29151995</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29221802</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29291782</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29324152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29370724</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29400805</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29421863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29425776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29429828</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29447542</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29451061</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29453405</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29456023</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29457861</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29460121</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29461214</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29462564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.29463838</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
